From 1d0ecc18e7e184cf2510f0d7eb3ce3184f3b78b4 Mon Sep 17 00:00:00 2001 From: Salvador Rodriguez Gomez Date: Wed, 8 Jun 2022 12:27:12 +0200 Subject: [PATCH] new file: TAMOF-1.cif new file: TAMOF-1_GFN2-xTB/OptimisationxTB.log new file: TAMOF-1_GFN2-xTB/OptimisationxTB.sh new file: TAMOF-1_GFN2-xTB/TAMOF-1.cif new file: TAMOF-1_GFN2-xTB/TAMOF-1_Optimised.cif new file: TAMOF-1_GFN2-xTB/band.out new file: TAMOF-1_GFN2-xTB/charges new file: TAMOF-1_GFN2-xTB/charges.bin new file: TAMOF-1_GFN2-xTB/detailed.out new file: TAMOF-1_GFN2-xTB/dftb_pin.hsd new file: TAMOF-1_GFN2-xTB/geo.gen new file: TAMOF-1_GFN2-xTB/geo_restart.cif new file: TAMOF-1_GFN2-xTB/log new file: force_field_mixing_rules.def --- TAMOF-1.cif | 76 + TAMOF-1_GFN2-xTB/OptimisationxTB.log | 4 + TAMOF-1_GFN2-xTB/OptimisationxTB.sh | 30 + TAMOF-1_GFN2-xTB/TAMOF-1.cif | 76 + TAMOF-1_GFN2-xTB/TAMOF-1_Optimised.cif | 588 + TAMOF-1_GFN2-xTB/band.out | 6968 ++++++++++++ TAMOF-1_GFN2-xTB/charges | 564 + TAMOF-1_GFN2-xTB/charges.bin | Bin 0 -> 59124 bytes TAMOF-1_GFN2-xTB/detailed.out | 3811 +++++++ TAMOF-1_GFN2-xTB/dftb_pin.hsd | 658 ++ TAMOF-1_GFN2-xTB/geo.gen | 570 + TAMOF-1_GFN2-xTB/geo_restart.cif | 589 + TAMOF-1_GFN2-xTB/log | 13802 +++++++++++++++++++++++ force_field_mixing_rules.def | 109 + 14 files changed, 27845 insertions(+) create mode 100644 TAMOF-1.cif create mode 100644 TAMOF-1_GFN2-xTB/OptimisationxTB.log create mode 100755 TAMOF-1_GFN2-xTB/OptimisationxTB.sh create mode 100644 TAMOF-1_GFN2-xTB/TAMOF-1.cif create mode 100644 TAMOF-1_GFN2-xTB/TAMOF-1_Optimised.cif create mode 100644 TAMOF-1_GFN2-xTB/band.out create mode 100644 TAMOF-1_GFN2-xTB/charges create mode 100644 TAMOF-1_GFN2-xTB/charges.bin create mode 100644 TAMOF-1_GFN2-xTB/detailed.out create mode 100644 TAMOF-1_GFN2-xTB/dftb_pin.hsd create mode 100644 TAMOF-1_GFN2-xTB/geo.gen create mode 100644 TAMOF-1_GFN2-xTB/geo_restart.cif create mode 100644 TAMOF-1_GFN2-xTB/log create mode 100644 force_field_mixing_rules.def diff --git a/TAMOF-1.cif b/TAMOF-1.cif new file mode 100644 index 0000000..e5bb019 --- /dev/null +++ b/TAMOF-1.cif @@ -0,0 +1,76 @@ +data_LOL +_audit_creation_method RASPA-1.0 +_audit_creation_date 2015-7-21 +_audit_author_name 'Salvador Rodriguez-Gomez' + +_cell_length_a 20.1809 +_cell_length_b 20.1809 +_cell_length_c 20.1809 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 65752.4 + +_symmetry_cell_setting cubic +_symmetry_space_group_name_Hall 'P 4acd 2ab 3' +_symmetry_space_group_name_H-M 'P 43 3 2' +_symmetry_Int_Tables_number 212 + +loop_ +_symmetry_equiv_pos_as_xyz + 'x,y,z' + '-x+1/2,-y,z+1/2' + '-x,y+1/2,-z+1/2' + 'x+1/2,-y+1/2,-z' + 'z,x,y' + 'z+1/2,-x+1/2,-y' + '-z+1/2,-x,y+1/2' + '-z,x+1/2,-y+1/2' + 'y,z,x' + '-y,z+1/2,-x+1/2' + 'y+1/2,-z+1/2,-x' + '-y+1/2,-z,x+1/2' + 'y+1/4,x+3/4,-z+3/4' + '-y+1/4,-x+1/4,-z+1/4' + 'y+3/4,-x+3/4,z+1/4' + '-y+3/4,x+1/4,z+3/4' + 'x+1/4,z+3/4,-y+3/4' + '-x+3/4,z+1/4,y+3/4' + '-x+1/4,-z+1/4,-y+1/4' + 'x+3/4,-z+3/4,y+1/4' + 'z+1/4,y+3/4,-x+3/4' + 'z+3/4,-y+3/4,x+1/4' + '-z+3/4,y+1/4,x+3/4' + '-z+1/4,-y+1/4,-x+1/4' + +loop_ +_atom_site_label +_atom_site_type_symbol +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +_atom_site_charge +Cu01 Cu 0.625000000000 0.091010000000 0.158990000000 1.02908 +O1 O 0.389510000000 0.176320000000 0.296450000000 -0.327125 +O2 O 0.355100000000 0.147380000000 0.194710000000 -0.351678 +N1 N 0.428800000000 0.297860000000 0.256060000000 -0.181806 +N2 N 0.507840000000 0.328890000000 0.323010000000 -0.263934 +N3 N 0.465430000000 0.382540000000 0.314930000000 -0.146344 +N4 N 0.567920000000 0.166500000000 0.136750000000 -0.30208 +N5 N 0.535110000000 0.269400000000 0.121590000000 -0.332955 +H5 H 0.536600000000 0.312300000000 0.113900000000 0.235042 +C1 C 0.386050000000 0.259330000000 0.211190000000 -0.00753068 +H1 H 0.341400000000 0.280800000000 0.211700000000 0.0757818 +C2 C 0.485260000000 0.279000000000 0.287070000000 0.164079 +H2 H 0.505400000000 0.236600000000 0.283500000000 0.00218674 +C3 C 0.418900000000 0.361930000000 0.274480000000 0.139876 +H3 H 0.382800000000 0.388400000000 0.259900000000 0.0397027 +C4 C 0.411660000000 0.263020000000 0.139790000000 -0.288523 +H4A H 0.380500000000 0.239600000000 0.110100000000 0.138079 +H4B H 0.413600000000 0.310000000000 0.125600000000 0.15669 +C5 C 0.478900000000 0.232700000000 0.133580000000 0.192591 +C6 C 0.499790000000 0.168760000000 0.143290000000 -0.0622507 +H6 H 0.472000000000 0.132000000000 0.152900000000 0.0692037 +C7 C 0.587180000000 0.228200000000 0.123730000000 0.19712 +H7 H 0.631900000000 0.241300000000 0.116900000000 -0.0335332 +C8 C 0.376790000000 0.187590000000 0.237350000000 0.372865 diff --git a/TAMOF-1_GFN2-xTB/OptimisationxTB.log b/TAMOF-1_GFN2-xTB/OptimisationxTB.log new file mode 100644 index 0000000..07a07c9 --- /dev/null +++ b/TAMOF-1_GFN2-xTB/OptimisationxTB.log @@ -0,0 +1,4 @@ +/home/salvador/anaconda3/envs/dftb/lib/python3.9/site-packages/ase/io/cif.py:401: UserWarning: crystal system 'cubic' is not interpreted for space group Spacegroup(212, setting=1). This may result in wrong setting! + warnings.warn( +Terminated +(standard_in) 2: syntax error diff --git a/TAMOF-1_GFN2-xTB/OptimisationxTB.sh b/TAMOF-1_GFN2-xTB/OptimisationxTB.sh new file mode 100755 index 0000000..13be9b1 --- /dev/null +++ b/TAMOF-1_GFN2-xTB/OptimisationxTB.sh @@ -0,0 +1,30 @@ +#!/bin/bash +export OMP_NUM_THREADS=6,1 +export OMP_STACKSIZE=4G +ulimit -s unlimited +if [ -f geo.gen ] ; then rm -rf geo.gen ; fi +ase convert -i cif -o gen $1 geo.gen +echo ' +Geometry = GenFormat { + <<< geo.gen +} + +Hamiltonian = xTB { + Method = "GFN2-xTB" + kPointsAndWeights = SuperCellFolding { + 2 0 0 + 0 2 0 + 0 0 2 + 0.5 0.5 0.5 + } +} +Driver = GeometryOptimization { + LatticeOpt = Yes +}' > dftb_in.hsd +dftb+ > log +rm -rf dftb_in.hsd +x=$(grep " total energy " log | tail -n1 | awk '{print $3}' | sed -E 's/([+-]?[0-9.]+)[eE]\+?(-?)([0-9]+)/(\1*10^\2\3)/g' | bc -lq) +echo "scale=20; 315777.090000000 * $x" | bc -lq +rm -rf input.gen +ase convert -i gen -o cif geo_end.gen geo_end.cif +exit 0 diff --git a/TAMOF-1_GFN2-xTB/TAMOF-1.cif b/TAMOF-1_GFN2-xTB/TAMOF-1.cif new file mode 100644 index 0000000..e5bb019 --- /dev/null +++ b/TAMOF-1_GFN2-xTB/TAMOF-1.cif @@ -0,0 +1,76 @@ +data_LOL +_audit_creation_method RASPA-1.0 +_audit_creation_date 2015-7-21 +_audit_author_name 'Salvador Rodriguez-Gomez' + +_cell_length_a 20.1809 +_cell_length_b 20.1809 +_cell_length_c 20.1809 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 65752.4 + +_symmetry_cell_setting cubic +_symmetry_space_group_name_Hall 'P 4acd 2ab 3' +_symmetry_space_group_name_H-M 'P 43 3 2' +_symmetry_Int_Tables_number 212 + +loop_ +_symmetry_equiv_pos_as_xyz + 'x,y,z' + '-x+1/2,-y,z+1/2' + '-x,y+1/2,-z+1/2' + 'x+1/2,-y+1/2,-z' + 'z,x,y' + 'z+1/2,-x+1/2,-y' + '-z+1/2,-x,y+1/2' + '-z,x+1/2,-y+1/2' + 'y,z,x' + '-y,z+1/2,-x+1/2' + 'y+1/2,-z+1/2,-x' + '-y+1/2,-z,x+1/2' + 'y+1/4,x+3/4,-z+3/4' + '-y+1/4,-x+1/4,-z+1/4' + 'y+3/4,-x+3/4,z+1/4' + '-y+3/4,x+1/4,z+3/4' + 'x+1/4,z+3/4,-y+3/4' + '-x+3/4,z+1/4,y+3/4' + '-x+1/4,-z+1/4,-y+1/4' + 'x+3/4,-z+3/4,y+1/4' + 'z+1/4,y+3/4,-x+3/4' + 'z+3/4,-y+3/4,x+1/4' + '-z+3/4,y+1/4,x+3/4' + '-z+1/4,-y+1/4,-x+1/4' + +loop_ +_atom_site_label +_atom_site_type_symbol +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +_atom_site_charge +Cu01 Cu 0.625000000000 0.091010000000 0.158990000000 1.02908 +O1 O 0.389510000000 0.176320000000 0.296450000000 -0.327125 +O2 O 0.355100000000 0.147380000000 0.194710000000 -0.351678 +N1 N 0.428800000000 0.297860000000 0.256060000000 -0.181806 +N2 N 0.507840000000 0.328890000000 0.323010000000 -0.263934 +N3 N 0.465430000000 0.382540000000 0.314930000000 -0.146344 +N4 N 0.567920000000 0.166500000000 0.136750000000 -0.30208 +N5 N 0.535110000000 0.269400000000 0.121590000000 -0.332955 +H5 H 0.536600000000 0.312300000000 0.113900000000 0.235042 +C1 C 0.386050000000 0.259330000000 0.211190000000 -0.00753068 +H1 H 0.341400000000 0.280800000000 0.211700000000 0.0757818 +C2 C 0.485260000000 0.279000000000 0.287070000000 0.164079 +H2 H 0.505400000000 0.236600000000 0.283500000000 0.00218674 +C3 C 0.418900000000 0.361930000000 0.274480000000 0.139876 +H3 H 0.382800000000 0.388400000000 0.259900000000 0.0397027 +C4 C 0.411660000000 0.263020000000 0.139790000000 -0.288523 +H4A H 0.380500000000 0.239600000000 0.110100000000 0.138079 +H4B H 0.413600000000 0.310000000000 0.125600000000 0.15669 +C5 C 0.478900000000 0.232700000000 0.133580000000 0.192591 +C6 C 0.499790000000 0.168760000000 0.143290000000 -0.0622507 +H6 H 0.472000000000 0.132000000000 0.152900000000 0.0692037 +C7 C 0.587180000000 0.228200000000 0.123730000000 0.19712 +H7 H 0.631900000000 0.241300000000 0.116900000000 -0.0335332 +C8 C 0.376790000000 0.187590000000 0.237350000000 0.372865 diff --git a/TAMOF-1_GFN2-xTB/TAMOF-1_Optimised.cif b/TAMOF-1_GFN2-xTB/TAMOF-1_Optimised.cif new file mode 100644 index 0000000..f272326 --- /dev/null +++ b/TAMOF-1_GFN2-xTB/TAMOF-1_Optimised.cif @@ -0,0 +1,588 @@ +data_image0 +_chemical_formula_structural Cu12O48N120H24C24H24C24H24C24H24C24H48C48H24C24H24C24 +_chemical_formula_sum "Cu12 O48 N120 H192 C192" +_cell_length_a 19.6457 +_cell_length_b 19.6457 +_cell_length_c 19.6457 +_cell_angle_alpha 89.8504 +_cell_angle_beta 89.8503 +_cell_angle_gamma 89.8509 + +_space_group_name_H-M_alt "P 1" +_space_group_IT_number 1 + +loop_ +_space_group_symop_operation_xyz +'x, y, z' + +loop_ +_atom_site_type_symbol +_atom_site_label +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +_atom_site_charge +Cu Cu1 0.63681 0.10420 0.16953 1.0000 0.27148382 +Cu Cu2 0.88750 0.91976 0.66944 1.0000 0.27122692 +Cu Cu3 0.38744 0.60497 0.35533 1.0000 0.27573850 +Cu Cu4 0.13802 0.41876 0.85468 1.0000 0.27130225 +Cu Cu5 0.16952 0.63680 0.10422 1.0000 0.27181734 +Cu Cu6 0.66944 0.88749 0.91979 1.0000 0.27167425 +Cu Cu7 0.35532 0.38743 0.60500 1.0000 0.27583637 +Cu Cu8 0.85466 0.13801 0.41878 1.0000 0.27130615 +Cu Cu9 0.10420 0.16950 0.63681 1.0000 0.27133846 +Cu Cu10 0.91979 0.66942 0.88752 1.0000 0.27144824 +Cu Cu11 0.60498 0.35532 0.38746 1.0000 0.27575115 +Cu Cu12 0.41878 0.85466 0.13802 1.0000 0.27152146 +O O1 0.40670 0.20586 0.29200 1.0000 -0.57064698 +O O2 0.11811 0.81826 0.79125 1.0000 -0.57028693 +O O3 0.61782 0.70633 0.23359 1.0000 -0.57049818 +O O4 0.90631 0.31870 0.73305 1.0000 -0.56989860 +O O5 0.29199 0.40669 0.20588 1.0000 -0.57068805 +O O6 0.79125 0.11810 0.81829 1.0000 -0.57031627 +O O7 0.23358 0.61781 0.70634 1.0000 -0.57046944 +O O8 0.73304 0.90631 0.31872 1.0000 -0.56987955 +O O9 0.20587 0.29198 0.40671 1.0000 -0.57065773 +O O10 0.81828 0.79123 0.11812 1.0000 -0.57031415 +O O11 0.70633 0.23356 0.61783 1.0000 -0.57051686 +O O12 0.31872 0.73303 0.90632 1.0000 -0.56985642 +O O13 0.45610 0.15689 0.48313 1.0000 -0.57050276 +O O14 0.06833 0.86752 0.98276 1.0000 -0.57030086 +O O15 0.95599 0.36879 0.54146 1.0000 -0.57031779 +O O16 0.56832 0.65671 0.04183 1.0000 -0.57036780 +O O17 0.65671 0.04181 0.56832 1.0000 -0.57032004 +O O18 0.36880 0.54144 0.95600 1.0000 -0.57027146 +O O19 0.86754 0.98275 0.06834 1.0000 -0.57031227 +O O20 0.15690 0.48310 0.45612 1.0000 -0.57052683 +O O21 0.54144 0.95599 0.36880 1.0000 -0.57028406 +O O22 0.04181 0.56830 0.65673 1.0000 -0.57034529 +O O23 0.48312 0.45610 0.15691 1.0000 -0.57053954 +O O24 0.98276 0.06831 0.86753 1.0000 -0.57030750 +O O25 0.37775 0.17943 0.18597 1.0000 -0.52472056 +O O26 0.14789 0.84461 0.68514 1.0000 -0.52414890 +O O27 0.64771 0.67963 0.33946 1.0000 -0.52390322 +O O28 0.87677 0.34528 0.83911 1.0000 -0.52400559 +O O29 0.18596 0.37773 0.17944 1.0000 -0.52470480 +O O30 0.68513 0.14787 0.84464 1.0000 -0.52415070 +O O31 0.33945 0.64770 0.67964 1.0000 -0.52393230 +O O32 0.83909 0.87676 0.34530 1.0000 -0.52401239 +O O33 0.17943 0.18596 0.37775 1.0000 -0.52473029 +O O34 0.84463 0.68513 0.14791 1.0000 -0.52414291 +O O35 0.67963 0.33943 0.64773 1.0000 -0.52388615 +O O36 0.34529 0.83908 0.87677 1.0000 -0.52403794 +O O37 0.42948 0.12799 0.58940 1.0000 -0.52465676 +O O38 0.09461 0.89682 0.08875 1.0000 -0.52434900 +O O39 0.92948 0.39878 0.43552 1.0000 -0.52418897 +O O40 0.59538 0.62752 0.93586 1.0000 -0.52398771 +O O41 0.62752 0.93584 0.59538 1.0000 -0.52401072 +O O42 0.39879 0.43550 0.92949 1.0000 -0.52421338 +O O43 0.89683 0.08873 0.09461 1.0000 -0.52434707 +O O44 0.12800 0.58938 0.42949 1.0000 -0.52463572 +O O45 0.43550 0.92947 0.39879 1.0000 -0.52422373 +O O46 0.93585 0.59536 0.62754 1.0000 -0.52401736 +O O47 0.58940 0.42948 0.12802 1.0000 -0.52462788 +O O48 0.08875 0.09459 0.89682 1.0000 -0.52431780 +N N1 0.44355 0.33019 0.25907 1.0000 0.04051977 +N N2 0.08152 0.69392 0.75897 1.0000 0.04036330 +N N3 0.58053 0.83039 0.26637 1.0000 0.04002096 +N N4 0.94300 0.19435 0.76590 1.0000 0.04052147 +N N5 0.25905 0.44353 0.33020 1.0000 0.04051867 +N N6 0.75896 0.08151 0.69394 1.0000 0.04036681 +N N7 0.26637 0.58052 0.83041 1.0000 0.04002169 +N N8 0.76590 0.94299 0.19437 1.0000 0.04052124 +N N9 0.33019 0.25904 0.44355 1.0000 0.04051977 +N N10 0.69394 0.75895 0.08153 1.0000 0.04036496 +N N11 0.83039 0.26635 0.58055 1.0000 0.04001805 +N N12 0.19437 0.76589 0.94300 1.0000 0.04053109 +N N13 0.58041 0.19353 0.51540 1.0000 0.04038241 +N N14 0.94408 0.83080 0.01557 1.0000 0.04040163 +N N15 0.08016 0.33152 0.50837 1.0000 0.04071328 +N N16 0.44412 0.69365 0.00892 1.0000 0.03994261 +N N17 0.69366 0.00890 0.44412 1.0000 0.03995863 +N N18 0.33153 0.50836 0.08017 1.0000 0.04072299 +N N19 0.83081 0.01555 0.94409 1.0000 0.04039790 +N N20 0.19354 0.51537 0.58043 1.0000 0.04038174 +N N21 0.50836 0.08016 0.33154 1.0000 0.04068646 +N N22 0.00891 0.44410 0.69367 1.0000 0.03995227 +N N23 0.51539 0.58041 0.19355 1.0000 0.04038373 +N N24 0.01556 0.94407 0.83082 1.0000 0.04039402 +N N25 0.51681 0.35352 0.33734 1.0000 -0.08107658 +N N26 0.00798 0.67084 0.83756 1.0000 -0.08169150 +N N27 0.50686 0.85326 0.18809 1.0000 -0.08176018 +N N28 0.01605 0.17129 0.68687 1.0000 -0.08235272 +N N29 0.33732 0.51680 0.35353 1.0000 -0.08108049 +N N30 0.83754 0.00796 0.67086 1.0000 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z_Lh+0$$uT1__{N?3G&)lpDCihq7CbAOmWW4IdqY8Okb76kgv%nq=84G1in?$hh$54 zlb6Y6CpjiYfTD8T(bTAo7*SL%Mxs~H4o}x!+e%yu#1d%cxnD&FCrZcM@Gl7t~GUQwGQ&dPEy}W z76j6GHkW-Bx!0W47Z!g#C+Ag<#Fs)b7)0w*Z|y;^c1FfkgEo@w7<_K parametrization: GFN2-xTB +-> repulsion: Yes +-> dispersion: Yes +-> halogen bonding: No +-> electrostatics: Yes + -> isotropic: Yes + -> anisotropic: Yes + -> third-order: Yes +Electronic temperature: 0.950045E-03 H 0.258520E-01 eV +Initial charges: Set automatically (system chrg: 0.000E+00) +Included shells: Cu: d, s, p + O: s, p + N: s, p + H: s + C: s, p +K-points and weights: 1: 0.250000 0.250000 0.250000 0.250000 + 2: 0.250000 0.250000 0.750000 0.250000 + 3: 0.250000 0.750000 0.250000 0.250000 + 4: 0.250000 0.750000 0.750000 0.250000 + +K-points in absolute space: 1: 0.006555 0.006555 0.006555 + 2: 0.006555 0.006555 0.019666 + 3: 0.006555 0.019666 0.006555 + 4: 0.006555 0.019666 0.019666 + +Extra options: + Mulliken analysis +Force type original + +-------------------------------------------------------------------------------- + +*** Geometry step: 0 + + iSCC Total electronic Diff electronic SCC error + 1 0.00000000E+00 0.00000000E+00 0.12482429E+01 + 2 -0.10944799E+04 -0.10944799E+04 0.81316256E+00 + 3 -0.11013208E+04 -0.68409200E+01 0.33006766E+00 + 4 -0.11032057E+04 -0.18849212E+01 0.25992329E+00 + 5 -0.11034545E+04 -0.24877608E+00 0.51109079E+00 + 6 -0.11017616E+04 0.16929339E+01 0.13067815E+00 + 7 -0.11034651E+04 -0.17034680E+01 0.64981282E+00 + 8 -0.11028976E+04 0.56742203E+00 0.78750339E+00 + 9 -0.11019131E+04 0.98453275E+00 0.75719634E+00 + 10 -0.11021361E+04 -0.22298438E+00 0.71095122E+00 + 11 -0.11022170E+04 -0.80961127E-01 0.57377470E+00 + 12 -0.11027927E+04 -0.57569885E+00 0.64911129E+00 + 13 -0.11027817E+04 0.11089479E-01 0.68580398E+00 + 14 -0.11027264E+04 0.55268989E-01 0.64952041E+00 + 15 -0.11026310E+04 0.95361412E-01 0.60387779E+00 + 16 -0.11028117E+04 -0.18069929E+00 0.46159247E+00 + 17 -0.11032303E+04 -0.41853866E+00 0.49896516E+00 + 18 -0.11030039E+04 0.22637895E+00 0.55674213E+00 + 19 -0.11030958E+04 -0.91945382E-01 0.31915558E+00 + 20 -0.11033212E+04 -0.22537194E+00 0.32908594E+00 + 21 -0.11033494E+04 -0.28223456E-01 0.52631588E+00 + 22 -0.11032601E+04 0.89286785E-01 0.36384521E+00 + 23 -0.11033525E+04 -0.92320335E-01 0.24271735E+00 + 24 -0.11034258E+04 -0.73365041E-01 0.17781395E+00 + 25 -0.11034328E+04 -0.70087110E-02 0.14937477E+00 + 26 -0.11034675E+04 -0.34636191E-01 0.12570463E+00 + 27 -0.11034685E+04 -0.99756833E-03 0.15155968E+00 + 28 -0.11034618E+04 0.66909603E-02 0.16875181E+00 + 29 -0.11034626E+04 -0.78870351E-03 0.97713949E-01 + 30 -0.11034812E+04 -0.18657605E-01 0.71882220E-01 + 31 -0.11034838E+04 -0.26228179E-02 0.54971836E-01 + 32 -0.11034915E+04 -0.76748776E-02 0.39641364E-01 + 33 -0.11034955E+04 -0.39325952E-02 0.19157192E-01 + 34 -0.11034963E+04 -0.80892059E-03 0.19971668E-01 + 35 -0.11034966E+04 -0.30936330E-03 0.21610138E-01 + 36 -0.11034962E+04 0.38767647E-03 0.20469124E-01 + 37 -0.11034964E+04 -0.22831985E-03 0.61307232E-02 + 38 -0.11034968E+04 -0.35103941E-03 0.27295084E-02 + 39 -0.11034968E+04 -0.30858411E-04 0.52008912E-02 + 40 -0.11034968E+04 0.35084931E-05 0.12479890E-02 + 41 -0.11034968E+04 -0.18636317E-04 0.74165025E-03 + 42 -0.11034968E+04 -0.17069572E-05 0.11710698E-02 + 43 -0.11034968E+04 0.81024587E-06 0.64733596E-03 + 44 -0.11034968E+04 -0.11374204E-05 0.47050997E-03 + 45 -0.11034968E+04 -0.97609473E-07 0.24289448E-03 + 46 -0.11034968E+04 -0.13295289E-06 0.15732764E-03 + 47 -0.11034968E+04 -0.55183136E-07 0.11341550E-03 + 48 -0.11034968E+04 -0.59535523E-08 0.17222927E-03 + 49 -0.11034968E+04 0.15594878E-07 0.16423820E-03 + 50 -0.11034968E+04 -0.40056193E-07 0.10615625E-03 + 51 -0.11034968E+04 -0.10928943E-07 0.63005030E-04 + 52 -0.11034968E+04 -0.88809884E-08 0.50744964E-04 + 53 -0.11034968E+04 -0.87595708E-08 0.24670229E-04 + 54 -0.11034968E+04 0.17330194E-07 0.67915312E-05 + +Total Energy: -1103.4968103295 H -30027.6760 eV +Extrapolated to 0K: -1103.5046720120 H -30027.8899 eV +Total Mermin free energy: -1103.5125336946 H -30028.1039 eV +Force related energy: -1103.5125336946 H -30028.1039 eV + +Volume: 0.554649E+05 au^3 0.821905E+04 A^3 +Pressure: 0.164655E-03 au 0.484432E+10 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1035125E+03 H energy change -1.1035125E+03 H +gradient norm 2.4510237E+00 H/a0 max. gradient 2.6222415E-01 H/a0 +step length 0.0000000E+00 a0 max. step 0.0000000E+00 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 1 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11034968E+04 0.00000000E+00 0.17938464E+00 + 2 -0.11047427E+04 -0.12458580E+01 0.61240502E+00 + 3 -0.11033293E+04 0.14133628E+01 0.56015306E+00 + 4 -0.11039733E+04 -0.64397174E+00 0.44324140E+00 + 5 -0.11044244E+04 -0.45115573E+00 0.52843652E+00 + 6 -0.11037564E+04 0.66800856E+00 0.34526473E+00 + 7 -0.11043335E+04 -0.57705078E+00 0.53456240E+00 + 8 -0.11035909E+04 0.74253878E+00 0.50242113E+00 + 9 -0.11040334E+04 -0.44245982E+00 0.49273199E+00 + 10 -0.11042438E+04 -0.21042944E+00 0.34388909E+00 + 11 -0.11044896E+04 -0.24575600E+00 0.37482049E+00 + 12 -0.11045827E+04 -0.93112733E-01 0.41418383E+00 + 13 -0.11046231E+04 -0.40359137E-01 0.38331523E+00 + 14 -0.11045131E+04 0.10999562E+00 0.32312476E+00 + 15 -0.11046592E+04 -0.14615779E+00 0.18485450E+00 + 16 -0.11048171E+04 -0.15792058E+00 0.13548450E+00 + 17 -0.11048375E+04 -0.20366733E-01 0.14532403E+00 + 18 -0.11048202E+04 0.17270306E-01 0.13444257E+00 + 19 -0.11048293E+04 -0.90663068E-02 0.13855928E+00 + 20 -0.11048347E+04 -0.53883092E-02 0.57526119E-01 + 21 -0.11048521E+04 -0.17362866E-01 0.10558305E+00 + 22 -0.11048503E+04 0.17849172E-02 0.18342184E-01 + 23 -0.11048579E+04 -0.76578550E-02 0.20761701E-01 + 24 -0.11048573E+04 0.58220318E-03 0.46689613E-01 + 25 -0.11048539E+04 0.34827854E-02 0.46767609E-01 + 26 -0.11048544E+04 -0.57993053E-03 0.13901012E-01 + 27 -0.11048581E+04 -0.36392064E-02 0.88935853E-02 + 28 -0.11048582E+04 -0.13126066E-03 0.39905128E-02 + 29 -0.11048584E+04 -0.17013167E-03 0.12336694E-02 + 30 -0.11048584E+04 -0.13505559E-04 0.92917227E-03 + 31 -0.11048584E+04 0.50639960E-06 0.22759007E-02 + 32 -0.11048584E+04 0.59991858E-05 0.15971934E-02 + 33 -0.11048584E+04 -0.25780630E-05 0.58107973E-03 + 34 -0.11048584E+04 -0.51715665E-05 0.18780370E-03 + 35 -0.11048584E+04 -0.23523262E-06 0.76433888E-04 + 36 -0.11048584E+04 -0.59530976E-07 0.90772953E-04 + 37 -0.11048584E+04 0.11575139E-07 0.47893190E-04 + 38 -0.11048584E+04 -0.90487902E-08 0.21635497E-04 + 39 -0.11048584E+04 -0.13417321E-08 0.16037562E-04 + 40 -0.11048584E+04 -0.11652901E-08 0.46519841E-05 + +Total Energy: -1104.8583937986 H -30064.7266 eV +Extrapolated to 0K: -1104.8662644453 H -30064.9407 eV +Total Mermin free energy: -1104.8741350920 H -30065.1549 eV +Force related energy: -1104.8741350920 H -30065.1549 eV + +Volume: 0.558469E+05 au^3 0.827566E+04 A^3 +Pressure: 0.101802E-03 au 0.299510E+10 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1048741E+03 H energy change -1.3616014E+00 H +gradient norm 1.3373401E+00 H/a0 max. gradient 3.4697302E-01 H/a0 +step length 8.1659879E-01 a0 max. step 8.7364279E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 2 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11048584E+04 0.00000000E+00 0.56142072E+00 + 2 -0.11035745E+04 0.12838880E+01 0.84810870E+00 + 3 -0.11030009E+04 0.57357772E+00 0.56508844E+00 + 4 -0.11037884E+04 -0.78747977E+00 0.70467405E+00 + 5 -0.11033019E+04 0.48652372E+00 0.50343393E+00 + 6 -0.11043680E+04 -0.10661051E+01 0.66104062E+00 + 7 -0.11038807E+04 0.48728366E+00 0.61663628E+00 + 8 -0.11034275E+04 0.45323483E+00 0.49041179E+00 + 9 -0.11040578E+04 -0.63036693E+00 0.50827266E+00 + 10 -0.11037538E+04 0.30402415E+00 0.50511393E+00 + 11 -0.11040415E+04 -0.28768379E+00 0.49441907E+00 + 12 -0.11044383E+04 -0.39677616E+00 0.45169203E+00 + 13 -0.11045421E+04 -0.10386232E+00 0.26677869E+00 + 14 -0.11047790E+04 -0.23685732E+00 0.41791872E+00 + 15 -0.11044896E+04 0.28942704E+00 0.47335663E+00 + 16 -0.11044369E+04 0.52630947E-01 0.44865795E+00 + 17 -0.11044874E+04 -0.50466074E-01 0.36853862E+00 + 18 -0.11047291E+04 -0.24169259E+00 0.21906781E+00 + 19 -0.11048740E+04 -0.14489450E+00 0.26057195E+00 + 20 -0.11048799E+04 -0.58625040E-02 0.30084836E+00 + 21 -0.11047844E+04 0.95403673E-01 0.28659558E+00 + 22 -0.11048109E+04 -0.26435290E-01 0.26110678E+00 + 23 -0.11048321E+04 -0.21260541E-01 0.21966925E+00 + 24 -0.11048913E+04 -0.59184343E-01 0.19465661E+00 + 25 -0.11048625E+04 0.28811760E-01 0.21251771E+00 + 26 -0.11048580E+04 0.44824119E-02 0.80889213E-01 + 27 -0.11049432E+04 -0.85158805E-01 0.88894263E-01 + 28 -0.11049450E+04 -0.18480520E-02 0.98035197E-01 + 29 -0.11049447E+04 0.34937891E-03 0.38428807E-01 + 30 -0.11049498E+04 -0.50902778E-02 0.14503827E-01 + 31 -0.11049511E+04 -0.13443205E-02 0.17369130E-01 + 32 -0.11049511E+04 0.17079079E-04 0.18570803E-01 + 33 -0.11049511E+04 0.17236021E-05 0.10236213E-01 + 34 -0.11049513E+04 -0.15313368E-03 0.58845402E-02 + 35 -0.11049513E+04 -0.57978797E-04 0.17572115E-02 + 36 -0.11049513E+04 -0.25802375E-04 0.18241098E-02 + 37 -0.11049513E+04 -0.24987319E-05 0.99022899E-03 + 38 -0.11049514E+04 -0.45873837E-05 0.67786090E-03 + 39 -0.11049514E+04 -0.11979575E-05 0.65538879E-03 + 40 -0.11049514E+04 -0.77984396E-07 0.35696535E-03 + 41 -0.11049514E+04 -0.41950443E-07 0.35555223E-03 + 42 -0.11049514E+04 -0.72051307E-07 0.15025916E-03 + 43 -0.11049514E+04 -0.60389084E-07 0.12024693E-03 + 44 -0.11049514E+04 0.23919711E-08 0.85292180E-04 + 45 -0.11049514E+04 0.30049478E-07 0.82188948E-04 + 46 -0.11049514E+04 -0.17805633E-08 0.61729539E-04 + 47 -0.11049514E+04 0.79462552E-08 0.26187108E-04 + 48 -0.11049514E+04 -0.25634108E-08 0.11795169E-04 + 49 -0.11049514E+04 -0.71374870E-08 0.64717225E-05 + +Total Energy: -1104.9513518123 H -30067.2561 eV +Extrapolated to 0K: -1104.9592130677 H -30067.4700 eV +Total Mermin free energy: -1104.9670743230 H -30067.6839 eV +Force related energy: -1104.9670743230 H -30067.6839 eV + +Volume: 0.549167E+05 au^3 0.813781E+04 A^3 +Pressure: 0.201693E-03 au 0.593401E+10 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1049671E+03 H energy change -9.2939231E-02 H +gradient norm 3.2043707E+00 H/a0 max. gradient 1.7308370E+00 H/a0 +step length 7.9230918E-01 a0 max. step 2.1343054E-01 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 3 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11049514E+04 0.00000000E+00 0.41784097E+00 + 2 -0.11049759E+04 -0.24549360E-01 0.75646274E+00 + 3 -0.11036573E+04 0.13186348E+01 0.53462288E+00 + 4 -0.11046984E+04 -0.10410886E+01 0.59627428E+00 + 5 -0.11047497E+04 -0.51391981E-01 0.50342822E+00 + 6 -0.11050450E+04 -0.29527022E+00 0.61899909E+00 + 7 -0.11042372E+04 0.80784992E+00 0.49098764E+00 + 8 -0.11047207E+04 -0.48357039E+00 0.60311142E+00 + 9 -0.11042149E+04 0.50580817E+00 0.51901938E+00 + 10 -0.11048267E+04 -0.61179385E+00 0.51258641E+00 + 11 -0.11046622E+04 0.16456104E+00 0.49272838E+00 + 12 -0.11051299E+04 -0.46772015E+00 0.28760068E+00 + 13 -0.11054413E+04 -0.31144197E+00 0.36131780E+00 + 14 -0.11051884E+04 0.25289886E+00 0.47245368E+00 + 15 -0.11049571E+04 0.23136090E+00 0.44464844E+00 + 16 -0.11051108E+04 -0.15371660E+00 0.22949810E+00 + 17 -0.11054890E+04 -0.37822342E+00 0.14354540E+00 + 18 -0.11055299E+04 -0.40938040E-01 0.20195329E+00 + 19 -0.11055280E+04 0.19443924E-02 0.20179788E+00 + 20 -0.11054810E+04 0.47030075E-01 0.25948536E+00 + 21 -0.11054648E+04 0.16142286E-01 0.11599719E+00 + 22 -0.11055498E+04 -0.84952323E-01 0.22839763E+00 + 23 -0.11055361E+04 0.13670129E-01 0.24526445E+00 + 24 -0.11054770E+04 0.59119812E-01 0.28104053E+00 + 25 -0.11055160E+04 -0.39032687E-01 0.13786863E+00 + 26 -0.11055325E+04 -0.16462889E-01 0.75463428E-01 + 27 -0.11055623E+04 -0.29797437E-01 0.60044780E-01 + 28 -0.11055672E+04 -0.49239597E-02 0.43237619E-01 + 29 -0.11055702E+04 -0.30311710E-02 0.47953987E-01 + 30 -0.11055688E+04 0.14412788E-02 0.15075277E-01 + 31 -0.11055728E+04 -0.40367186E-02 0.12885500E-01 + 32 -0.11055730E+04 -0.19214732E-03 0.43005663E-02 + 33 -0.11055733E+04 -0.25145591E-03 0.55596079E-02 + 34 -0.11055732E+04 0.39171075E-04 0.21017058E-02 + 35 -0.11055733E+04 -0.55099444E-04 0.80432583E-03 + 36 -0.11055733E+04 -0.52884900E-05 0.47665127E-03 + 37 -0.11055733E+04 -0.55456417E-06 0.40923644E-03 + 38 -0.11055733E+04 -0.23919461E-06 0.19254419E-03 + 39 -0.11055733E+04 -0.78011681E-07 0.11507902E-03 + 40 -0.11055733E+04 -0.43697810E-07 0.78700176E-04 + 41 -0.11055733E+04 -0.19656454E-08 0.22650961E-04 + 42 -0.11055733E+04 -0.11829343E-07 0.16812522E-04 + 43 -0.11055733E+04 0.50658855E-09 0.14420181E-04 + 44 -0.11055733E+04 -0.44883564E-09 0.18156168E-04 + 45 -0.11055733E+04 0.30672709E-09 0.79633160E-05 + +Total Energy: -1105.5732976166 H -30084.1801 eV +Extrapolated to 0K: -1105.5811588410 H -30084.3940 eV +Total Mermin free energy: -1105.5890200655 H -30084.6079 eV +Force related energy: -1105.5890200655 H -30084.6079 eV + +Volume: 0.557067E+05 au^3 0.825489E+04 A^3 +Pressure: 0.848762E-04 au 0.249714E+10 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1055890E+03 H energy change -6.2194574E-01 H +gradient norm 4.2340410E-01 H/a0 max. gradient 4.5449849E-02 H/a0 +step length 4.6167045E-01 a0 max. step 1.8141190E-01 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 4 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11055733E+04 0.00000000E+00 0.79898152E-01 + 2 -0.11057025E+04 -0.12918355E+00 0.52163278E+00 + 3 -0.11048628E+04 0.83967661E+00 0.34262351E+00 + 4 -0.11053488E+04 -0.48598945E+00 0.17874068E+00 + 5 -0.11056400E+04 -0.29120430E+00 0.46809359E+00 + 6 -0.11053647E+04 0.27530555E+00 0.18253783E+00 + 7 -0.11056522E+04 -0.28750852E+00 0.50935357E+00 + 8 -0.11050979E+04 0.55434754E+00 0.47327908E+00 + 9 -0.11050849E+04 0.13000306E-01 0.30360029E+00 + 10 -0.11055020E+04 -0.41712127E+00 0.21959114E+00 + 11 -0.11056354E+04 -0.13343924E+00 0.18077733E+00 + 12 -0.11056775E+04 -0.42078302E-01 0.26535310E+00 + 13 -0.11056222E+04 0.55278368E-01 0.23970747E+00 + 14 -0.11056318E+04 -0.96263804E-02 0.97044531E-01 + 15 -0.11057065E+04 -0.74617913E-01 0.74112892E-01 + 16 -0.11057093E+04 -0.28027615E-02 0.55706662E-01 + 17 -0.11057175E+04 -0.82474491E-02 0.19944766E-01 + 18 -0.11057208E+04 -0.32754146E-02 0.30480394E-01 + 19 -0.11057198E+04 0.96683315E-03 0.13925823E-01 + 20 -0.11057209E+04 -0.10909822E-02 0.18614745E-01 + 21 -0.11057207E+04 0.18948089E-03 0.11669052E-01 + 22 -0.11057210E+04 -0.31272663E-03 0.40796306E-02 + 23 -0.11057212E+04 -0.17452035E-03 0.15613426E-02 + 24 -0.11057212E+04 -0.32832290E-04 0.12858600E-02 + 25 -0.11057212E+04 -0.29138762E-05 0.49901681E-03 + 26 -0.11057212E+04 -0.18309599E-05 0.72471095E-03 + 27 -0.11057212E+04 0.12953524E-06 0.60458623E-03 + 28 -0.11057212E+04 0.24973269E-06 0.41027494E-03 + 29 -0.11057212E+04 -0.59881017E-06 0.88746252E-04 + 30 -0.11057212E+04 -0.30138540E-06 0.12620383E-03 + 31 -0.11057212E+04 0.10156100E-07 0.48274408E-04 + 32 -0.11057212E+04 -0.18670335E-07 0.37140832E-04 + 33 -0.11057212E+04 -0.19288109E-08 0.77692476E-05 + +Total Energy: -1105.7212438241 H -30088.2059 eV +Extrapolated to 0K: -1105.7291008833 H -30088.4197 eV +Total Mermin free energy: -1105.7369579425 H -30088.6335 eV +Force related energy: -1105.7369579425 H -30088.6335 eV + +Volume: 0.557700E+05 au^3 0.826427E+04 A^3 +Pressure: 0.464532E-04 au 0.136670E+10 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1057370E+03 H energy change -1.4793788E-01 H +gradient norm 2.9038550E-01 H/a0 max. gradient 5.0386167E-02 H/a0 +step length 4.7488901E-01 a0 max. step 4.1624422E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 5 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11057212E+04 0.00000000E+00 0.16074113E+00 + 2 -0.11057345E+04 -0.13221473E-01 0.62956733E+00 + 3 -0.11043377E+04 0.13967256E+01 0.53526682E+00 + 4 -0.11047431E+04 -0.40533039E+00 0.38341653E+00 + 5 -0.11054760E+04 -0.73297361E+00 0.33638002E+00 + 6 -0.11055218E+04 -0.45719408E-01 0.55820603E+00 + 7 -0.11048172E+04 0.70451542E+00 0.49057943E+00 + 8 -0.11050148E+04 -0.19759147E+00 0.48198506E+00 + 9 -0.11050607E+04 -0.45907485E-01 0.48822147E+00 + 10 -0.11050741E+04 -0.13379913E-01 0.50052776E+00 + 11 -0.11050812E+04 -0.70857505E-02 0.43278858E+00 + 12 -0.11052955E+04 -0.21426911E+00 0.31090792E+00 + 13 -0.11056283E+04 -0.33286485E+00 0.34731847E+00 + 14 -0.11055938E+04 0.34546221E-01 0.27870430E+00 + 15 -0.11057461E+04 -0.15234031E+00 0.56097531E-01 + 16 -0.11058062E+04 -0.60103648E-01 0.69861483E-01 + 17 -0.11058052E+04 0.10594905E-02 0.88013454E-01 + 18 -0.11057985E+04 0.66978807E-02 0.85511681E-01 + 19 -0.11058039E+04 -0.54544558E-02 0.48783995E-01 + 20 -0.11058078E+04 -0.38778480E-02 0.67708584E-01 + 21 -0.11058085E+04 -0.71586342E-03 0.46486797E-01 + 22 -0.11058065E+04 0.20716885E-02 0.25704000E-01 + 23 -0.11058104E+04 -0.39068133E-02 0.71103784E-02 + 24 -0.11058118E+04 -0.14419931E-02 0.32759504E-01 + 25 -0.11058092E+04 0.26282184E-02 0.10255884E-01 + 26 -0.11058117E+04 -0.25073125E-02 0.76651531E-02 + 27 -0.11058117E+04 -0.51909435E-04 0.33345314E-02 + 28 -0.11058119E+04 -0.11299078E-03 0.19365054E-02 + 29 -0.11058119E+04 -0.81331000E-05 0.12448203E-02 + 30 -0.11058119E+04 0.51834354E-06 0.15943345E-02 + 31 -0.11058119E+04 0.20012451E-05 0.34560590E-03 + 32 -0.11058119E+04 -0.47937936E-05 0.32236831E-03 + 33 -0.11058119E+04 0.87500212E-08 0.19790726E-03 + 34 -0.11058119E+04 -0.14486318E-06 0.12585662E-03 + 35 -0.11058119E+04 -0.36776328E-07 0.54096977E-04 + 36 -0.11058119E+04 -0.21980213E-07 0.46358074E-04 + 37 -0.11058119E+04 -0.58139449E-09 0.10523537E-04 + 38 -0.11058119E+04 0.47907633E-09 0.37567333E-05 + +Total Energy: -1105.8118664887 H -30090.6719 eV +Extrapolated to 0K: -1105.8197187751 H -30090.8856 eV +Total Mermin free energy: -1105.8275710614 H -30091.0992 eV +Force related energy: -1105.8275710614 H -30091.0992 eV + +Volume: 0.558263E+05 au^3 0.827261E+04 A^3 +Pressure: 0.265812E-05 au 0.782046E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1058276E+03 H energy change -9.0613119E-02 H +gradient norm 4.0674888E-01 H/a0 max. gradient 1.7138550E-01 H/a0 +step length 5.8652807E-01 a0 max. step 5.8537268E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 6 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11058119E+04 0.00000000E+00 0.24539906E+00 + 2 -0.11056321E+04 0.17976363E+00 0.67239214E+00 + 3 -0.11043150E+04 0.13170951E+01 0.54534959E+00 + 4 -0.11043998E+04 -0.84790298E-01 0.49454929E+00 + 5 -0.11052892E+04 -0.88944195E+00 0.49100452E+00 + 6 -0.11053780E+04 -0.88805409E-01 0.59553635E+00 + 7 -0.11049669E+04 0.41115756E+00 0.56311645E+00 + 8 -0.11046226E+04 0.34428525E+00 0.51319697E+00 + 9 -0.11048873E+04 -0.26474282E+00 0.49947691E+00 + 10 -0.11051762E+04 -0.28883339E+00 0.50606430E+00 + 11 -0.11050323E+04 0.14391482E+00 0.49033437E+00 + 12 -0.11049713E+04 0.60970103E-01 0.49101648E+00 + 13 -0.11051731E+04 -0.20176387E+00 0.46894953E+00 + 14 -0.11053442E+04 -0.17111140E+00 0.44172014E+00 + 15 -0.11053992E+04 -0.55078265E-01 0.33745690E+00 + 16 -0.11056171E+04 -0.21787391E+00 0.28519381E+00 + 17 -0.11056257E+04 -0.86181498E-02 0.21226076E+00 + 18 -0.11057049E+04 -0.79150055E-01 0.71243573E-01 + 19 -0.11058078E+04 -0.10294247E+00 0.12601542E+00 + 20 -0.11057949E+04 0.12963999E-01 0.94342619E-01 + 21 -0.11057977E+04 -0.28160979E-02 0.55413039E-01 + 22 -0.11058100E+04 -0.12352392E-01 0.66481929E-01 + 23 -0.11058079E+04 0.21343038E-02 0.88077829E-01 + 24 -0.11058107E+04 -0.28047936E-02 0.42654749E-01 + 25 -0.11058142E+04 -0.35096850E-02 0.23905880E-01 + 26 -0.11058143E+04 -0.95430891E-04 0.14754824E-01 + 27 -0.11058154E+04 -0.10617759E-02 0.16323801E-01 + 28 -0.11058153E+04 0.45577506E-04 0.13364920E-01 + 29 -0.11058154E+04 -0.50438465E-04 0.15176680E-01 + 30 -0.11058154E+04 -0.47053276E-04 0.77691008E-02 + 31 -0.11058156E+04 -0.14966252E-03 0.42495577E-02 + 32 -0.11058157E+04 -0.13505196E-03 0.15173561E-02 + 33 -0.11058157E+04 -0.23449799E-04 0.20956364E-02 + 34 -0.11058157E+04 0.28477152E-05 0.33002540E-03 + 35 -0.11058157E+04 -0.84375979E-05 0.26008783E-03 + 36 -0.11058157E+04 -0.17706680E-06 0.15893853E-03 + 37 -0.11058157E+04 -0.88389697E-07 0.15643467E-03 + 38 -0.11058157E+04 -0.22735321E-07 0.67645582E-04 + 39 -0.11058157E+04 0.42127795E-08 0.49813900E-04 + 40 -0.11058157E+04 -0.87361514E-08 0.18856686E-04 + 41 -0.11058157E+04 0.27287115E-08 0.10926443E-04 + 42 -0.11058157E+04 0.46834430E-08 0.11533210E-04 + 43 -0.11058157E+04 0.32491698E-09 0.45717356E-05 + +Total Energy: -1105.8157397879 H -30090.7773 eV +Extrapolated to 0K: -1105.8235945712 H -30090.9910 eV +Total Mermin free energy: -1105.8314493544 H -30091.2048 eV +Force related energy: -1105.8314493544 H -30091.2048 eV + +Volume: 0.558181E+05 au^3 0.827139E+04 A^3 +Pressure: -0.301409E-04 au -0.886776E+09 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1058314E+03 H energy change -3.8782930E-03 H +gradient norm 7.8339770E-01 H/a0 max. gradient 4.1174675E-01 H/a0 +step length 5.5528881E-01 a0 max. step 1.0365068E-01 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 7 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11058157E+04 0.00000000E+00 0.19245960E+00 + 2 -0.11057718E+04 0.43980822E-01 0.63844015E+00 + 3 -0.11044261E+04 0.13456903E+01 0.53678639E+00 + 4 -0.11049577E+04 -0.53162050E+00 0.40218904E+00 + 5 -0.11055216E+04 -0.56393493E+00 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-0.11058670E+04 -0.12562674E-02 0.23721242E-01 + 26 -0.11058696E+04 -0.25806434E-02 0.17515040E-01 + 27 -0.11058696E+04 -0.78264889E-04 0.14704633E-01 + 28 -0.11058698E+04 -0.11691313E-03 0.99929316E-02 + 29 -0.11058699E+04 -0.15805067E-03 0.67397391E-02 + 30 -0.11058700E+04 -0.11968861E-03 0.24592646E-02 + 31 -0.11058701E+04 -0.63267623E-04 0.24914178E-02 + 32 -0.11058701E+04 -0.18282662E-06 0.15318925E-02 + 33 -0.11058701E+04 -0.26868806E-05 0.91620161E-03 + 34 -0.11058701E+04 -0.24812005E-05 0.22287444E-03 + 35 -0.11058701E+04 -0.11942655E-05 0.21954625E-03 + 36 -0.11058701E+04 -0.33110155E-08 0.10362343E-03 + 37 -0.11058701E+04 -0.70976512E-07 0.11414028E-03 + 38 -0.11058701E+04 0.22848326E-07 0.14374155E-04 + 39 -0.11058701E+04 -0.21155756E-07 0.31001063E-04 + 40 -0.11058701E+04 -0.22557742E-08 0.11583189E-04 + 41 -0.11058701E+04 -0.20895641E-09 0.68981622E-05 + +Total Energy: -1105.8701102083 H -30092.2568 eV +Extrapolated to 0K: -1105.8779678130 H -30092.4706 eV +Total Mermin free energy: -1105.8858254176 H -30092.6844 eV +Force related energy: -1105.8858254176 H -30092.6844 eV + +Volume: 0.557708E+05 au^3 0.826439E+04 A^3 +Pressure: -0.371426E-04 au -0.109277E+10 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1058858E+03 H energy change -5.4376063E-02 H +gradient norm 2.6991762E-01 H/a0 max. gradient 1.2276621E-01 H/a0 +step length 2.5562457E-01 a0 max. step 7.8917889E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 8 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11058701E+04 0.00000000E+00 0.36989389E-01 + 2 -0.11058827E+04 -0.12637290E-01 0.49423898E+00 + 3 -0.11054919E+04 0.39085728E+00 0.21681708E+00 + 4 -0.11058448E+04 -0.35288614E+00 0.47550393E+00 + 5 -0.11055749E+04 0.26982662E+00 0.47276497E+00 + 6 -0.11053048E+04 0.27010775E+00 0.31291501E+00 + 7 -0.11057299E+04 -0.42510647E+00 0.13075045E+00 + 8 -0.11058573E+04 -0.12737306E+00 0.42483773E+00 + 9 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-0.10538768E-05 0.16531156E-03 + 29 -0.11058868E+04 -0.49284063E-06 0.68673456E-04 + 30 -0.11058868E+04 -0.29643843E-07 0.73072248E-04 + 31 -0.11058868E+04 0.14501211E-07 0.15970169E-04 + 32 -0.11058868E+04 -0.19502750E-07 0.10847626E-04 + 33 -0.11058868E+04 0.32939624E-08 0.80196710E-05 + +Total Energy: -1105.8868290311 H -30092.7117 eV +Extrapolated to 0K: -1105.8946847256 H -30092.9255 eV +Total Mermin free energy: -1105.9025404201 H -30093.1392 eV +Force related energy: -1105.9025404201 H -30093.1392 eV + +Volume: 0.557473E+05 au^3 0.826091E+04 A^3 +Pressure: -0.337735E-04 au -0.993650E+09 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1059025E+03 H energy change -1.6715003E-02 H +gradient norm 1.4194332E-01 H/a0 max. gradient 5.2410361E-02 H/a0 +step length 1.4437411E-01 a0 max. step 5.6866820E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 9 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11058868E+04 0.00000000E+00 0.13193363E+00 + 2 -0.11058717E+04 0.15086163E-01 0.53954700E+00 + 3 -0.11044433E+04 0.14284848E+01 0.49780084E+00 + 4 -0.11056056E+04 -0.11623018E+01 0.43634685E+00 + 5 -0.11056697E+04 -0.64114919E-01 0.17498085E+00 + 6 -0.11058336E+04 -0.16390144E+00 0.33585948E+00 + 7 -0.11057382E+04 0.95420310E-01 0.48672172E+00 + 8 -0.11055567E+04 0.18148721E+00 0.48644161E+00 + 9 -0.11056715E+04 -0.11480901E+00 0.27940666E+00 + 10 -0.11057264E+04 -0.54916789E-01 0.13727959E+00 + 11 -0.11058545E+04 -0.12810408E+00 0.20932043E+00 + 12 -0.11058189E+04 0.35642055E-01 0.20962627E+00 + 13 -0.11058241E+04 -0.52656112E-02 0.16794598E+00 + 14 -0.11058680E+04 -0.43899571E-01 0.14231816E+00 + 15 -0.11058561E+04 0.11890697E-01 0.10705809E+00 + 16 -0.11058849E+04 -0.28720666E-01 0.67312625E-01 + 17 -0.11058873E+04 -0.24882871E-02 0.84999948E-01 + 18 -0.11058889E+04 -0.16061032E-02 0.38006884E-01 + 19 -0.11058908E+04 -0.18513905E-02 0.21013972E-01 + 20 -0.11058911E+04 -0.34043185E-03 0.32176608E-01 + 21 -0.11058910E+04 0.18068483E-03 0.18332888E-01 + 22 -0.11058920E+04 -0.10143871E-02 0.32255482E-02 + 23 -0.11058922E+04 -0.27173896E-03 0.10601686E-01 + 24 -0.11058922E+04 0.55824269E-04 0.46575646E-02 + 25 -0.11058922E+04 -0.47796568E-04 0.24484246E-02 + 26 -0.11058922E+04 -0.67106969E-05 0.27995349E-02 + 27 -0.11058922E+04 -0.19804093E-05 0.77695713E-03 + 28 -0.11058922E+04 -0.49295629E-05 0.38202809E-03 + 29 -0.11058922E+04 -0.16144645E-06 0.19052582E-03 + 30 -0.11058922E+04 -0.28100590E-06 0.16750920E-03 + 31 -0.11058922E+04 -0.13944828E-07 0.28944327E-04 + 32 -0.11058922E+04 -0.19939307E-07 0.15915256E-04 + 33 -0.11058922E+04 -0.78443918E-09 0.52229773E-04 + 34 -0.11058922E+04 -0.50226845E-09 0.14947458E-04 + 35 -0.11058922E+04 0.96633812E-09 0.50837843E-05 + +Total Energy: -1105.8922493366 H -30092.8592 eV +Extrapolated to 0K: -1105.9001055773 H -30093.0730 eV +Total Mermin free energy: -1105.9079618180 H -30093.2868 eV +Force related energy: -1105.9079618180 H -30093.2868 eV + +Volume: 0.556962E+05 au^3 0.825332E+04 A^3 +Pressure: -0.349291E-04 au -0.102765E+10 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1059080E+03 H energy change -5.4213978E-03 H +gradient norm 2.4471659E-01 H/a0 max. gradient 1.6537747E-01 H/a0 +step length 1.3908417E-01 a0 max. step 3.4020117E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 10 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11058922E+04 0.00000000E+00 0.25254311E+00 + 2 -0.11057545E+04 0.13776369E+00 0.60832497E+00 + 3 -0.11045429E+04 0.12116081E+01 0.55544959E+00 + 4 -0.11048467E+04 -0.30380763E+00 0.50094195E+00 + 5 -0.11051479E+04 -0.30126129E+00 0.48588065E+00 + 6 -0.11053720E+04 -0.22400559E+00 0.29439376E+00 + 7 -0.11056813E+04 -0.30938148E+00 0.53320368E+00 + 8 -0.11052171E+04 0.46424646E+00 0.55937766E+00 + 9 -0.11053925E+04 -0.17539968E+00 0.52739192E+00 + 10 -0.11050228E+04 0.36964709E+00 0.44178515E+00 + 11 -0.11053753E+04 -0.35246164E+00 0.31824801E+00 + 12 -0.11057364E+04 -0.36113505E+00 0.47631657E+00 + 13 -0.11054002E+04 0.33624557E+00 0.46262296E+00 + 14 -0.11053529E+04 0.47325355E-01 0.46586673E+00 + 15 -0.11054786E+04 -0.12573418E+00 0.41600339E+00 + 16 -0.11056766E+04 -0.19796517E+00 0.28509545E+00 + 17 -0.11057965E+04 -0.11993268E+00 0.28114072E+00 + 18 -0.11057846E+04 0.11869754E-01 0.13660304E+00 + 19 -0.11058616E+04 -0.76978575E-01 0.89283240E-01 + 20 -0.11058752E+04 -0.13585436E-01 0.14066129E+00 + 21 -0.11058797E+04 -0.45417186E-02 0.53939641E-01 + 22 -0.11058927E+04 -0.13001409E-01 0.43308993E-01 + 23 -0.11058913E+04 0.14025933E-02 0.39025112E-01 + 24 -0.11058920E+04 -0.62506494E-03 0.25928479E-01 + 25 -0.11058945E+04 -0.25493621E-02 0.14926888E-01 + 26 -0.11058946E+04 -0.77131868E-04 0.91811562E-02 + 27 -0.11058949E+04 -0.33609462E-03 0.10204046E-01 + 28 -0.11058949E+04 0.23601440E-04 0.79989283E-02 + 29 -0.11058950E+04 -0.81326073E-04 0.63210434E-02 + 30 -0.11058951E+04 -0.75425314E-04 0.20814570E-02 + 31 -0.11058951E+04 -0.38787211E-04 0.16017869E-02 + 32 -0.11058951E+04 -0.43354878E-05 0.15225639E-02 + 33 -0.11058951E+04 -0.47768049E-06 0.32777848E-03 + 34 -0.11058951E+04 -0.17198433E-05 0.16151808E-03 + 35 -0.11058951E+04 -0.91285528E-07 0.95543485E-04 + 36 -0.11058951E+04 -0.66418124E-08 0.35346520E-04 + 37 -0.11058951E+04 -0.21293545E-07 0.26827655E-04 + 38 -0.11058951E+04 0.76706783E-08 0.15929156E-04 + 39 -0.11058951E+04 -0.42332431E-08 0.67769140E-05 + +Total Energy: -1105.8950984678 H -30092.9367 eV +Extrapolated to 0K: -1105.9029562980 H -30093.1506 eV +Total Mermin free energy: -1105.9108141281 H -30093.3644 eV +Force related energy: -1105.9108141281 H -30093.3644 eV + +Volume: 0.555234E+05 au^3 0.822773E+04 A^3 +Pressure: -0.364187E-04 au -0.107148E+10 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1059108E+03 H energy change -2.8523101E-03 H +gradient norm 3.9103447E-01 H/a0 max. gradient 2.1060825E-01 H/a0 +step length 4.3456769E-01 a0 max. step 8.0524436E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 11 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11058951E+04 0.00000000E+00 0.10400873E+00 + 2 -0.11058896E+04 0.54848462E-02 0.57108353E+00 + 3 -0.11049479E+04 0.94168182E+00 0.49353679E+00 + 4 -0.11054325E+04 -0.48453687E+00 0.21225996E+00 + 5 -0.11058309E+04 -0.39838181E+00 0.32442135E+00 + 6 -0.11058165E+04 0.14383847E-01 0.47688435E+00 + 7 -0.11055006E+04 0.31587560E+00 0.47570227E+00 + 8 -0.11055440E+04 -0.43404663E-01 0.35694812E+00 + 9 -0.11056570E+04 -0.11300340E+00 0.18059967E+00 + 10 -0.11058681E+04 -0.21114377E+00 0.17531233E+00 + 11 -0.11058664E+04 0.17094031E-02 0.44984393E+00 + 12 -0.11056734E+04 0.19307033E+00 0.25661736E+00 + 13 -0.11058285E+04 -0.15518052E+00 0.21570945E+00 + 14 -0.11058677E+04 -0.39133122E-01 0.17183450E+00 + 15 -0.11058717E+04 -0.39884518E-02 0.20033559E+00 + 16 -0.11058816E+04 -0.99295440E-02 0.14069845E+00 + 17 -0.11058903E+04 -0.87464015E-02 0.35883098E-01 + 18 -0.11059088E+04 -0.18494901E-01 0.51143565E-01 + 19 -0.11059084E+04 0.46982288E-03 0.34848912E-01 + 20 -0.11059097E+04 -0.13514614E-02 0.10972182E-01 + 21 -0.11059103E+04 -0.55444314E-03 0.90373308E-02 + 22 -0.11059102E+04 0.31589887E-04 0.11583922E-01 + 23 -0.11059102E+04 0.22510902E-04 0.66961007E-02 + 24 -0.11059103E+04 -0.77201963E-04 0.44810014E-02 + 25 -0.11059103E+04 -0.49031605E-04 0.28482543E-02 + 26 -0.11059104E+04 -0.82019292E-05 0.26266098E-02 + 27 -0.11059104E+04 -0.53458627E-05 0.13333718E-02 + 28 -0.11059104E+04 -0.32762716E-05 0.12009919E-02 + 29 -0.11059104E+04 -0.11400630E-05 0.27859830E-03 + 30 -0.11059104E+04 -0.74580726E-06 0.14772145E-03 + 31 -0.11059104E+04 -0.62867684E-07 0.48364512E-04 + 32 -0.11059104E+04 -0.28365776E-07 0.40617225E-04 + 33 -0.11059104E+04 -0.61390892E-10 0.27596497E-04 + 34 -0.11059104E+04 0.17621460E-09 0.13387355E-04 + 35 -0.11059104E+04 -0.53410076E-09 0.40258123E-05 + +Total Energy: -1105.9103630904 H -30093.3521 eV +Extrapolated to 0K: -1105.9182203552 H -30093.5659 eV +Total Mermin free energy: -1105.9260776199 H -30093.7797 eV +Force related energy: -1105.9260776199 H -30093.7797 eV + +Volume: 0.555474E+05 au^3 0.823128E+04 A^3 +Pressure: -0.345251E-04 au -0.101576E+10 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1059261E+03 H energy change -1.5263492E-02 H +gradient norm 9.8168678E-02 H/a0 max. gradient 4.5607336E-02 H/a0 +step length 1.0199047E-01 a0 max. step 2.5023051E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 12 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11059104E+04 0.00000000E+00 0.13647936E+00 + 2 -0.11058861E+04 0.24279401E-01 0.53239366E+00 + 3 -0.11044956E+04 0.13904771E+01 0.49747216E+00 + 4 -0.11055836E+04 -0.10880004E+01 0.41302513E+00 + 5 -0.11057223E+04 -0.13871624E+00 0.19215385E+00 + 6 -0.11058334E+04 -0.11104042E+00 0.43009372E+00 + 7 -0.11056221E+04 0.21122538E+00 0.48025217E+00 + 8 -0.11055321E+04 0.90011461E-01 0.46316607E+00 + 9 -0.11055663E+04 -0.34124703E-01 0.23240496E+00 + 10 -0.11058011E+04 -0.23489810E+00 0.24936879E+00 + 11 -0.11058401E+04 -0.38930435E-01 0.30284313E+00 + 12 -0.11057445E+04 0.95605579E-01 0.20465543E+00 + 13 -0.11058236E+04 -0.79107673E-01 0.10437640E+00 + 14 -0.11058956E+04 -0.72040814E-01 0.15937001E+00 + 15 -0.11058716E+04 0.24034103E-01 0.13073815E+00 + 16 -0.11058965E+04 -0.24922484E-01 0.12731152E+00 + 17 -0.11058990E+04 -0.24528349E-02 0.53861923E-01 + 18 -0.11059049E+04 -0.58981290E-02 0.40382530E-01 + 19 -0.11059060E+04 -0.11245492E-02 0.31082239E-01 + 20 -0.11059089E+04 -0.29515628E-02 0.27021625E-01 + 21 -0.11059093E+04 -0.35181083E-03 0.62880402E-02 + 22 -0.11059097E+04 -0.42786184E-03 0.37897866E-02 + 23 -0.11059097E+04 -0.77204379E-05 0.16625102E-01 + 24 -0.11059096E+04 0.17333160E-03 0.11745960E-01 + 25 -0.11059097E+04 -0.10526297E-03 0.35491062E-02 + 26 -0.11059097E+04 -0.81079361E-04 0.23698538E-02 + 27 -0.11059097E+04 -0.29906241E-05 0.83134897E-03 + 28 -0.11059097E+04 -0.44664503E-05 0.60802571E-03 + 29 -0.11059097E+04 -0.42046076E-06 0.20410106E-03 + 30 -0.11059097E+04 -0.35274388E-06 0.10379432E-03 + 31 -0.11059097E+04 -0.62887921E-07 0.39549477E-04 + 32 -0.11059097E+04 -0.10711574E-07 0.98865388E-04 + 33 -0.11059097E+04 -0.17178081E-08 0.39938294E-04 + 34 -0.11059097E+04 -0.51177267E-08 0.20140841E-04 + 35 -0.11059097E+04 -0.68212103E-11 0.62741274E-05 + +Total Energy: -1105.9097471182 H -30093.3354 eV +Extrapolated to 0K: -1105.9176041581 H -30093.5492 eV +Total Mermin free energy: -1105.9254611980 H -30093.7630 eV +Force related energy: -1105.9254611980 H -30093.7630 eV + +Volume: 0.555206E+05 au^3 0.822731E+04 A^3 +Pressure: -0.312522E-04 au -0.919471E+09 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1059255E+03 H energy change 6.1642188E-04 H +gradient norm 3.1221638E-01 H/a0 max. gradient 2.1950284E-01 H/a0 +step length 1.3245193E-01 a0 max. step 3.6738295E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 13 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11059097E+04 0.00000000E+00 0.16937972E+00 + 2 -0.11058656E+04 0.44132057E-01 0.57749909E+00 + 3 -0.11044794E+04 0.13862567E+01 0.50007504E+00 + 4 -0.11049843E+04 -0.50493858E+00 0.48278337E+00 + 5 -0.11056460E+04 -0.66175242E+00 0.33010156E+00 + 6 -0.11057172E+04 -0.71181723E-01 0.34434455E+00 + 7 -0.11057170E+04 0.26463487E-03 0.48561353E+00 + 8 -0.11052318E+04 0.48513085E+00 0.49053231E+00 + 9 -0.11052509E+04 -0.19047346E-01 0.45854769E+00 + 10 -0.11053887E+04 -0.13778590E+00 0.32281509E+00 + 11 -0.11057809E+04 -0.39225861E+00 0.22484261E+00 + 12 -0.11058403E+04 -0.59390972E-01 0.45090016E+00 + 13 -0.11056000E+04 0.24031166E+00 0.39014218E+00 + 14 -0.11054855E+04 0.11446006E+00 0.36925371E+00 + 15 -0.11057366E+04 -0.25104613E+00 0.26285340E+00 + 16 -0.11058347E+04 -0.98085521E-01 0.14830802E+00 + 17 -0.11058740E+04 -0.39317285E-01 0.66760698E-01 + 18 -0.11059137E+04 -0.39748878E-01 0.82987139E-01 + 19 -0.11059123E+04 0.14279499E-02 0.68282950E-01 + 20 -0.11059139E+04 -0.15452794E-02 0.27342998E-01 + 21 -0.11059181E+04 -0.42857765E-02 0.21033045E-01 + 22 -0.11059183E+04 -0.16594263E-03 0.14459475E-01 + 23 -0.11059187E+04 -0.36681904E-03 0.11928690E-01 + 24 -0.11059188E+04 -0.10619990E-03 0.56264592E-02 + 25 -0.11059189E+04 -0.63815870E-04 0.76222903E-02 + 26 -0.11059189E+04 -0.39367854E-04 0.35240778E-02 + 27 -0.11059189E+04 -0.42847391E-04 0.27670602E-02 + 28 -0.11059189E+04 -0.13128157E-04 0.21998515E-02 + 29 -0.11059190E+04 -0.77443165E-05 0.13241193E-02 + 30 -0.11059190E+04 -0.24017099E-05 0.57034670E-03 + 31 -0.11059190E+04 -0.16346969E-05 0.33499862E-03 + 32 -0.11059190E+04 -0.22212021E-06 0.20629024E-03 + 33 -0.11059190E+04 -0.13114959E-06 0.72763968E-04 + 34 -0.11059190E+04 -0.39321549E-07 0.66593711E-04 + 35 -0.11059190E+04 -0.12323881E-07 0.25159822E-04 + 36 -0.11059190E+04 -0.26575435E-08 0.33186112E-04 + 37 -0.11059190E+04 0.50317794E-09 0.64646963E-05 + +Total Energy: -1105.9189579852 H -30093.5860 eV +Extrapolated to 0K: -1105.9268149001 H -30093.7998 eV +Total Mermin free energy: -1105.9346718150 H -30094.0136 eV +Force related energy: -1105.9346718150 H -30094.0136 eV + +Volume: 0.554585E+05 au^3 0.821811E+04 A^3 +Pressure: -0.265938E-04 au -0.782416E+09 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1059347E+03 H energy change -9.2106170E-03 H +gradient norm 2.3241047E-01 H/a0 max. gradient 1.2560396E-01 H/a0 +step length 2.4092073E-01 a0 max. step 4.0293680E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 14 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11059190E+04 0.00000000E+00 0.18844071E+00 + 2 -0.11058625E+04 0.56436144E-01 0.55861001E+00 + 3 -0.11044904E+04 0.13720768E+01 0.54619550E+00 + 4 -0.11051409E+04 -0.65049510E+00 0.48229471E+00 + 5 -0.11056343E+04 -0.49335868E+00 0.27418145E+00 + 6 -0.11057540E+04 -0.11973290E+00 0.47974293E+00 + 7 -0.11053834E+04 0.37063085E+00 0.53408510E+00 + 8 -0.11051279E+04 0.25547094E+00 0.53089428E+00 + 9 -0.11053408E+04 -0.21286418E+00 0.45130907E+00 + 10 -0.11055519E+04 -0.21114233E+00 0.18952383E+00 + 11 -0.11058466E+04 -0.29467754E+00 0.23332951E+00 + 12 -0.11058087E+04 0.37889242E-01 0.43493056E+00 + 13 -0.11054908E+04 0.31788535E+00 0.46516121E+00 + 14 -0.11056405E+04 -0.14970377E+00 0.35796586E+00 + 15 -0.11057492E+04 -0.10865737E+00 0.28651733E+00 + 16 -0.11058148E+04 -0.65586599E-01 0.25293747E+00 + 17 -0.11058137E+04 0.10561917E-02 0.46649640E-01 + 18 -0.11059050E+04 -0.91255559E-01 0.50980988E-01 + 19 -0.11059037E+04 0.13149663E-02 0.83408857E-01 + 20 -0.11059026E+04 0.10610085E-02 0.45730462E-01 + 21 -0.11059014E+04 0.11918289E-02 0.26056172E-01 + 22 -0.11059067E+04 -0.53090035E-02 0.26020394E-01 + 23 -0.11059071E+04 -0.33859681E-03 0.13306606E-01 + 24 -0.11059072E+04 -0.13298588E-03 0.18053568E-01 + 25 -0.11059073E+04 -0.87938457E-04 0.80059676E-02 + 26 -0.11059076E+04 -0.27176579E-03 0.84293657E-02 + 27 -0.11059076E+04 -0.87885285E-05 0.48707100E-02 + 28 -0.11059076E+04 -0.33099147E-04 0.29945498E-02 + 29 -0.11059076E+04 -0.18730915E-04 0.13018491E-02 + 30 -0.11059076E+04 -0.56891818E-05 0.90898636E-03 + 31 -0.11059076E+04 -0.13691433E-05 0.46820518E-03 + 32 -0.11059076E+04 -0.10283281E-05 0.11416970E-03 + 33 -0.11059076E+04 -0.17883190E-06 0.80770681E-04 + 34 -0.11059076E+04 -0.56911631E-08 0.71814407E-04 + 35 -0.11059076E+04 -0.65849690E-08 0.25031049E-04 + 36 -0.11059076E+04 -0.35827270E-08 0.13418140E-04 + 37 -0.11059076E+04 0.16007107E-09 0.69815860E-05 + +Total Energy: -1105.9076278633 H -30093.2777 eV +Extrapolated to 0K: -1105.9154851207 H -30093.4915 eV +Total Mermin free energy: -1105.9233423782 H -30093.7053 eV +Force related energy: -1105.9233423782 H -30093.7053 eV + +Volume: 0.554077E+05 au^3 0.821058E+04 A^3 +Pressure: -0.253895E-04 au -0.746985E+09 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1059233E+03 H energy change 1.1329437E-02 H +gradient norm 4.6656306E-01 H/a0 max. gradient 3.5076719E-01 H/a0 +step length 1.9721075E-01 a0 max. step 6.5538766E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 15 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11059076E+04 0.00000000E+00 0.99534856E-01 + 2 -0.11059091E+04 -0.14694560E-02 0.56815242E+00 + 3 -0.11050034E+04 0.90572411E+00 0.47420904E+00 + 4 -0.11054697E+04 -0.46629457E+00 0.26098197E+00 + 5 -0.11058359E+04 -0.36619337E+00 0.27867038E+00 + 6 -0.11057868E+04 0.49093907E-01 0.50484727E+00 + 7 -0.11054390E+04 0.34772301E+00 0.39373213E+00 + 8 -0.11056997E+04 -0.26068817E+00 0.31219730E+00 + 9 -0.11057824E+04 -0.82686910E-01 0.31144207E+00 + 10 -0.11056940E+04 0.88385227E-01 0.41713405E+00 + 11 -0.11056735E+04 0.20560426E-01 0.35947552E+00 + 12 -0.11056377E+04 0.35775748E-01 0.23304455E+00 + 13 -0.11058912E+04 -0.25346330E+00 0.63897705E-01 + 14 -0.11059230E+04 -0.31824330E-01 0.18686763E+00 + 15 -0.11058766E+04 0.46412364E-01 0.48226528E-01 + 16 -0.11059241E+04 -0.47516696E-01 0.52942114E-01 + 17 -0.11059237E+04 0.39289635E-03 0.19333197E-01 + 18 -0.11059270E+04 -0.33260468E-02 0.11480991E-01 + 19 -0.11059273E+04 -0.27513140E-03 0.18917592E-01 + 20 -0.11059270E+04 0.29377707E-03 0.30812365E-01 + 21 -0.11059265E+04 0.51031537E-03 0.14085928E-01 + 22 -0.11059273E+04 -0.81984122E-03 0.55738694E-02 + 23 -0.11059274E+04 -0.12791790E-03 0.50805465E-02 + 24 -0.11059275E+04 -0.37481451E-04 0.15921046E-02 + 25 -0.11059275E+04 -0.33676369E-04 0.17730673E-02 + 26 -0.11059275E+04 -0.80239715E-07 0.16266089E-02 + 27 -0.11059275E+04 -0.51541087E-06 0.67765034E-03 + 28 -0.11059275E+04 -0.22799115E-05 0.29094679E-03 + 29 -0.11059275E+04 -0.57775924E-06 0.14458274E-03 + 30 -0.11059275E+04 -0.70374199E-07 0.61520204E-04 + 31 -0.11059275E+04 -0.35762241E-07 0.26912750E-04 + 32 -0.11059275E+04 -0.14051693E-08 0.22530730E-04 + 33 -0.11059275E+04 -0.16741524E-08 0.20859080E-04 + 34 -0.11059275E+04 0.27239366E-09 0.57818112E-05 + +Total Energy: -1105.9275165442 H -30093.8189 eV +Extrapolated to 0K: -1105.9353743234 H -30094.0327 eV +Total Mermin free energy: -1105.9432321027 H -30094.2465 eV +Force related energy: -1105.9432321027 H -30094.2465 eV + +Volume: 0.554039E+05 au^3 0.821001E+04 A^3 +Pressure: -0.279163E-04 au -0.821325E+09 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1059432E+03 H energy change -1.9889725E-02 H +gradient norm 6.3298341E-02 H/a0 max. gradient 2.9042424E-02 H/a0 +step length 8.5603370E-02 a0 max. step 5.8944828E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 16 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11059275E+04 0.00000000E+00 0.76298215E-01 + 2 -0.11059185E+04 0.90096282E-02 0.54453057E+00 + 3 -0.11051024E+04 0.81612923E+00 0.42684587E+00 + 4 -0.11055047E+04 -0.40236526E+00 0.16098271E+00 + 5 -0.11058891E+04 -0.38436624E+00 0.12923164E+00 + 6 -0.11059126E+04 -0.23450013E-01 0.36117491E+00 + 7 -0.11057887E+04 0.12389708E+00 0.29905869E+00 + 8 -0.11057749E+04 0.13744006E-01 0.26350151E+00 + 9 -0.11058223E+04 -0.47359989E-01 0.93272273E-01 + 10 -0.11059153E+04 -0.92973521E-01 0.14967654E+00 + 11 -0.11059010E+04 0.14209602E-01 0.14010502E+00 + 12 -0.11059069E+04 -0.59020898E-02 0.16831088E-01 + 13 -0.11059298E+04 -0.22812126E-01 0.52358589E-01 + 14 -0.11059257E+04 0.40724359E-02 0.37582219E-01 + 15 -0.11059275E+04 -0.17738450E-02 0.17910334E-01 + 16 -0.11059300E+04 -0.25876205E-02 0.10751168E-01 + 17 -0.11059304E+04 -0.39592166E-03 0.28376242E-02 + 18 -0.11059306E+04 -0.11780319E-03 0.21273893E-02 + 19 -0.11059306E+04 -0.71158411E-07 0.73000852E-02 + 20 -0.11059305E+04 0.72779227E-04 0.23365242E-02 + 21 -0.11059306E+04 -0.71470616E-04 0.34336761E-02 + 22 -0.11059305E+04 0.12947586E-04 0.28009133E-02 + 23 -0.11059306E+04 -0.63839643E-05 0.17777166E-02 + 24 -0.11059306E+04 -0.87006467E-05 0.30345146E-03 + 25 -0.11059306E+04 -0.56974297E-05 0.26052767E-03 + 26 -0.11059306E+04 0.16679223E-07 0.17301319E-03 + 27 -0.11059306E+04 -0.11451516E-06 0.22521401E-03 + 28 -0.11059306E+04 0.34338655E-07 0.55563603E-04 + 29 -0.11059306E+04 -0.72738203E-07 0.66262954E-04 + 30 -0.11059306E+04 0.18007995E-08 0.10416985E-04 + 31 -0.11059306E+04 -0.53262283E-08 0.48128649E-05 + +Total Energy: -1105.9305657203 H -30093.9019 eV +Extrapolated to 0K: -1105.9384238416 H -30094.1157 eV +Total Mermin free energy: -1105.9462819628 H -30094.3295 eV +Force related energy: -1105.9462819628 H -30094.3295 eV + +Volume: 0.553601E+05 au^3 0.820352E+04 A^3 +Pressure: -0.257698E-04 au -0.758172E+09 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1059463E+03 H energy change -3.0498602E-03 H +gradient norm 5.8890807E-02 H/a0 max. gradient 3.3304207E-02 H/a0 +step length 1.3815651E-01 a0 max. step 1.2753219E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 17 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11059306E+04 0.00000000E+00 0.18558666E+00 + 2 -0.11058540E+04 0.76560159E-01 0.63430535E+00 + 3 -0.11045905E+04 0.12635529E+01 0.54197643E+00 + 4 -0.11048109E+04 -0.22046836E+00 0.49823370E+00 + 5 -0.11052540E+04 -0.44303998E+00 0.44010673E+00 + 6 -0.11055006E+04 -0.24664424E+00 0.28095181E+00 + 7 -0.11057459E+04 -0.24530492E+00 0.44281781E+00 + 8 -0.11055700E+04 0.17593781E+00 0.46522606E+00 + 9 -0.11052588E+04 0.31114812E+00 0.39563934E+00 + 10 -0.11057984E+04 -0.53961092E+00 0.12327945E+00 + 11 -0.11059000E+04 -0.10155840E+00 0.36449325E+00 + 12 -0.11058095E+04 0.90512240E-01 0.30954649E+00 + 13 -0.11057777E+04 0.31755986E-01 0.27938918E+00 + 14 -0.11057670E+04 0.10702584E-01 0.30205725E+00 + 15 -0.11058285E+04 -0.61511372E-01 0.81212499E-01 + 16 -0.11059176E+04 -0.89099105E-01 0.99869569E-01 + 17 -0.11059151E+04 0.25426284E-02 0.52394957E-01 + 18 -0.11059268E+04 -0.11714950E-01 0.57629652E-01 + 19 -0.11059274E+04 -0.56487134E-03 0.25072697E-01 + 20 -0.11059306E+04 -0.32735418E-02 0.23973457E-01 + 21 -0.11059309E+04 -0.26789320E-03 0.14652492E-01 + 22 -0.11059314E+04 -0.46158787E-03 0.11877047E-01 + 23 -0.11059314E+04 -0.31814219E-04 0.68255325E-02 + 24 -0.11059315E+04 -0.11267036E-03 0.54471345E-02 + 25 -0.11059316E+04 -0.65731193E-04 0.39371043E-02 + 26 -0.11059316E+04 -0.21588825E-04 0.18003790E-02 + 27 -0.11059316E+04 -0.48434597E-05 0.88258191E-03 + 28 -0.11059316E+04 -0.42702543E-05 0.80937519E-03 + 29 -0.11059316E+04 -0.52060000E-06 0.26248104E-03 + 30 -0.11059316E+04 -0.75936191E-06 0.12174626E-03 + 31 -0.11059316E+04 -0.84292651E-07 0.63437040E-04 + 32 -0.11059316E+04 -0.24561132E-07 0.50471956E-04 + 33 -0.11059316E+04 0.11968950E-08 0.19310917E-04 + 34 -0.11059316E+04 -0.48305537E-08 0.14110965E-04 + 35 -0.11059316E+04 -0.13476438E-08 0.54258598E-05 + +Total Energy: -1105.9316157196 H -30093.9304 eV +Extrapolated to 0K: -1105.9394746011 H -30094.1443 eV +Total Mermin free energy: -1105.9473334826 H -30094.3581 eV +Force related energy: -1105.9473334826 H -30094.3581 eV + +Volume: 0.552474E+05 au^3 0.818683E+04 A^3 +Pressure: -0.214770E-04 au -0.631875E+09 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1059473E+03 H energy change -1.0515198E-03 H +gradient norm 2.2208219E-01 H/a0 max. gradient 1.7058425E-01 H/a0 +step length 3.6835799E-01 a0 max. step 3.5127004E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 18 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11059316E+04 0.00000000E+00 0.93163785E-01 + 2 -0.11059119E+04 0.19693673E-01 0.56824034E+00 + 3 -0.11046665E+04 0.12454589E+01 0.44807162E+00 + 4 -0.11051103E+04 -0.44381246E+00 0.24834114E+00 + 5 -0.11058374E+04 -0.72708190E+00 0.22026559E+00 + 6 -0.11058417E+04 -0.43349408E-02 0.48065895E+00 + 7 -0.11054566E+04 0.38511838E+00 0.44217333E+00 + 8 -0.11054734E+04 -0.16804407E-01 0.37118784E+00 + 9 -0.11056264E+04 -0.15306442E+00 0.11178458E+00 + 10 -0.11059199E+04 -0.29348807E+00 0.21534289E+00 + 11 -0.11058478E+04 0.72162545E-01 0.33207296E+00 + 12 -0.11058221E+04 0.25685701E-01 0.19395385E+00 + 13 -0.11058620E+04 -0.39930940E-01 0.20159090E+00 + 14 -0.11059048E+04 -0.42769229E-01 0.14082362E+00 + 15 -0.11059101E+04 -0.53308608E-02 0.14184723E+00 + 16 -0.11059181E+04 -0.80072306E-02 0.50027386E-01 + 17 -0.11059336E+04 -0.15508183E-01 0.43504011E-01 + 18 -0.11059353E+04 -0.16325216E-02 0.19340231E-01 + 19 -0.11059366E+04 -0.13828001E-02 0.16361324E-01 + 20 -0.11059367E+04 -0.42627498E-04 0.16961311E-01 + 21 -0.11059364E+04 0.31921234E-03 0.83445323E-02 + 22 -0.11059370E+04 -0.60184623E-03 0.62688863E-02 + 23 -0.11059370E+04 -0.60031394E-04 0.44787310E-02 + 24 -0.11059370E+04 0.31416866E-05 0.31360736E-02 + 25 -0.11059370E+04 -0.12224285E-04 0.18312227E-02 + 26 -0.11059371E+04 -0.13723732E-04 0.48126764E-03 + 27 -0.11059371E+04 -0.57777586E-05 0.48757231E-03 + 28 -0.11059371E+04 0.13654949E-06 0.28955057E-03 + 29 -0.11059371E+04 -0.31055197E-06 0.43872510E-04 + 30 -0.11059371E+04 -0.13275508E-06 0.73473151E-04 + 31 -0.11059371E+04 0.75331172E-08 0.35213330E-04 + 32 -0.11059371E+04 -0.15261094E-07 0.20313251E-04 + 33 -0.11059371E+04 0.42236934E-08 0.11256260E-04 + 34 -0.11059371E+04 -0.16475497E-08 0.52958303E-05 + +Total Energy: -1105.9370587100 H -30094.0785 eV +Extrapolated to 0K: -1105.9449180884 H -30094.2924 eV +Total Mermin free energy: -1105.9527774669 H -30094.5063 eV +Force related energy: -1105.9527774669 H -30094.5063 eV + +Volume: 0.551925E+05 au^3 0.817868E+04 A^3 +Pressure: -0.212584E-04 au -0.625443E+09 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1059528E+03 H energy change -5.4439843E-03 H +gradient norm 1.0719270E-01 H/a0 max. gradient 5.5291124E-02 H/a0 +step length 2.0456321E-01 a0 max. step 3.8539863E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 19 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11059371E+04 0.00000000E+00 0.26438121E-01 + 2 -0.11059370E+04 0.10714922E-03 0.43302407E+00 + 3 -0.11054736E+04 0.46335384E+00 0.96733910E-01 + 4 -0.11059187E+04 -0.44512895E+00 0.73822504E-01 + 5 -0.11059277E+04 -0.89530087E-02 0.32363514E+00 + 6 -0.11057612E+04 0.16648712E+00 0.47596481E-01 + 7 -0.11059361E+04 -0.17494241E+00 0.10629375E+00 + 8 -0.11059263E+04 0.97945880E-02 0.19179237E+00 + 9 -0.11058596E+04 0.66770636E-01 0.33214597E-01 + 10 -0.11059369E+04 -0.77329368E-01 0.43094594E-01 + 11 -0.11059350E+04 0.18631830E-02 0.32371381E-01 + 12 -0.11059381E+04 -0.30178766E-02 0.11500007E-01 + 13 -0.11059388E+04 -0.73417711E-03 0.28436837E-01 + 14 -0.11059362E+04 0.25686003E-02 0.71580297E-02 + 15 -0.11059389E+04 -0.27043155E-02 0.17085004E-01 + 16 -0.11059388E+04 0.15578504E-03 0.35045617E-02 + 17 -0.11059389E+04 -0.17658095E-03 0.10488403E-01 + 18 -0.11059388E+04 0.10979325E-03 0.42698580E-02 + 19 -0.11059390E+04 -0.12459869E-03 0.57320298E-02 + 20 -0.11059389E+04 0.34943844E-04 0.11013237E-02 + 21 -0.11059390E+04 -0.46095191E-04 0.17883700E-02 + 22 -0.11059390E+04 0.19837496E-05 0.59937925E-03 + 23 -0.11059390E+04 -0.34182938E-05 0.23454377E-03 + 24 -0.11059390E+04 -0.25447207E-06 0.24239837E-03 + 25 -0.11059390E+04 0.34330697E-07 0.22298678E-03 + 26 -0.11059390E+04 -0.43542286E-07 0.85513244E-04 + 27 -0.11059390E+04 -0.47680032E-07 0.87612579E-04 + 28 -0.11059390E+04 -0.42400643E-08 0.28680067E-04 + 29 -0.11059390E+04 -0.55329110E-08 0.19340449E-04 + 30 -0.11059390E+04 -0.63892003E-10 0.30511318E-05 + +Total Energy: -1105.9389722157 H -30094.1306 eV +Extrapolated to 0K: -1105.9468316618 H -30094.3445 eV +Total Mermin free energy: -1105.9546911079 H -30094.5583 eV +Force related energy: -1105.9546911079 H -30094.5583 eV + +Volume: 0.551999E+05 au^3 0.817978E+04 A^3 +Pressure: -0.225525E-04 au -0.663519E+09 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1059547E+03 H energy change -1.9136410E-03 H +gradient norm 7.9469034E-02 H/a0 max. gradient 3.7918283E-02 H/a0 +step length 6.8315929E-02 a0 max. step 2.3461548E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 20 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11059390E+04 0.00000000E+00 0.44247786E-01 + 2 -0.11059386E+04 0.35539150E-03 0.50002655E+00 + 3 -0.11051317E+04 0.80691960E+00 0.27849119E+00 + 4 -0.11058756E+04 -0.74388159E+00 0.33657944E-01 + 5 -0.11059393E+04 -0.63710213E-01 0.23308730E+00 + 6 -0.11058480E+04 0.91262418E-01 0.10554008E+00 + 7 -0.11059238E+04 -0.75819885E-01 0.33640600E-01 + 8 -0.11059400E+04 -0.16178668E-01 0.11824442E+00 + 9 -0.11059064E+04 0.33620731E-01 0.62449671E-01 + 10 -0.11059366E+04 -0.30195793E-01 0.72717570E-01 + 11 -0.11059341E+04 0.24523825E-02 0.62853119E-01 + 12 -0.11059387E+04 -0.45830381E-02 0.46850814E-01 + 13 -0.11059391E+04 -0.33526202E-03 0.14820858E-01 + 14 -0.11059416E+04 -0.25254893E-02 0.12246099E-01 + 15 -0.11059419E+04 -0.26856330E-03 0.50809881E-02 + 16 -0.11059420E+04 -0.13655338E-03 0.30907085E-02 + 17 -0.11059420E+04 -0.24589491E-04 0.12309709E-01 + 18 -0.11059418E+04 0.18112528E-03 0.17739988E-02 + 19 -0.11059420E+04 -0.18548939E-03 0.15570769E-02 + 20 -0.11059420E+04 -0.29921082E-05 0.84062443E-03 + 21 -0.11059420E+04 -0.28635593E-05 0.10628483E-02 + 22 -0.11059420E+04 -0.23876692E-06 0.44523620E-03 + 23 -0.11059420E+04 -0.11178213E-06 0.40341863E-03 + 24 -0.11059420E+04 -0.36225879E-06 0.25295237E-03 + 25 -0.11059420E+04 -0.15860496E-06 0.27368050E-03 + 26 -0.11059420E+04 -0.32078788E-07 0.80945785E-04 + 27 -0.11059420E+04 -0.11048860E-06 0.25841275E-04 + 28 -0.11059420E+04 -0.26449470E-07 0.23528984E-04 + 29 -0.11059420E+04 -0.34765435E-09 0.76998318E-05 + +Total Energy: -1105.9420325989 H -30094.2139 eV +Extrapolated to 0K: -1105.9498922356 H -30094.4278 eV +Total Mermin free energy: -1105.9577518724 H -30094.6416 eV +Force related energy: -1105.9577518724 H -30094.6416 eV + +Volume: 0.551832E+05 au^3 0.817730E+04 A^3 +Pressure: -0.230252E-04 au -0.677425E+09 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1059578E+03 H energy change -3.0607646E-03 H +gradient norm 5.1230372E-02 H/a0 max. gradient 2.8367448E-02 H/a0 +step length 9.5855880E-02 a0 max. step 1.0869800E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 21 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11059420E+04 0.00000000E+00 0.11611519E+00 + 2 -0.11059034E+04 0.38623257E-01 0.59009619E+00 + 3 -0.11046091E+04 0.12942700E+01 0.50647067E+00 + 4 -0.11049932E+04 -0.38406185E+00 0.34155621E+00 + 5 -0.11056874E+04 -0.69421604E+00 0.27532538E+00 + 6 -0.11057814E+04 -0.93978267E-01 0.32767170E+00 + 7 -0.11056312E+04 0.15021413E+00 0.38345797E+00 + 8 -0.11054864E+04 0.14475455E+00 0.36667212E+00 + 9 -0.11056921E+04 -0.20571516E+00 0.11349029E+00 + 10 -0.11059337E+04 -0.24157452E+00 0.20192018E+00 + 11 -0.11059028E+04 0.30921169E-01 0.18896841E+00 + 12 -0.11058355E+04 0.67290100E-01 0.18223398E+00 + 13 -0.11058712E+04 -0.35707873E-01 0.18771618E+00 + 14 -0.11058835E+04 -0.12335355E-01 0.48290290E-01 + 15 -0.11059443E+04 -0.60730587E-01 0.29832507E-01 + 16 -0.11059449E+04 -0.67059954E-03 0.40176973E-01 + 17 -0.11059446E+04 0.36309971E-03 0.29097888E-01 + 18 -0.11059449E+04 -0.30145888E-03 0.18991951E-01 + 19 -0.11059460E+04 -0.11189455E-02 0.13554611E-01 + 20 -0.11059461E+04 -0.99691121E-04 0.16247433E-01 + 21 -0.11059461E+04 0.52455672E-04 0.41040428E-02 + 22 -0.11059464E+04 -0.30861219E-03 0.20077788E-02 + 23 -0.11059464E+04 -0.15289228E-04 0.14371247E-02 + 24 -0.11059464E+04 -0.54470927E-05 0.96803468E-03 + 25 -0.11059464E+04 -0.50003837E-06 0.53680641E-03 + 26 -0.11059464E+04 -0.99514773E-06 0.29588726E-03 + 27 -0.11059464E+04 -0.35046514E-06 0.58113493E-03 + 28 -0.11059464E+04 0.87702620E-06 0.15004797E-03 + 29 -0.11059464E+04 -0.91488641E-06 0.67343398E-04 + 30 -0.11059464E+04 -0.51927373E-07 0.72468931E-04 + 31 -0.11059464E+04 0.34128789E-08 0.32436471E-04 + 32 -0.11059464E+04 -0.11952807E-07 0.16930834E-04 + 33 -0.11059464E+04 -0.35613539E-08 0.67729628E-05 + +Total Energy: -1105.9463854464 H -30094.3323 eV +Extrapolated to 0K: -1105.9542457443 H -30094.5462 eV +Total Mermin free energy: -1105.9621060422 H -30094.7601 eV +Force related energy: -1105.9621060422 H -30094.7601 eV + +Volume: 0.551007E+05 au^3 0.816509E+04 A^3 +Pressure: -0.229514E-04 au -0.675253E+09 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1059621E+03 H energy change -4.3541698E-03 H +gradient norm 6.4529996E-02 H/a0 max. gradient 3.2743629E-02 H/a0 +step length 2.9340465E-01 a0 max. step 2.4356313E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 22 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11059464E+04 0.00000000E+00 0.11586936E+00 + 2 -0.11059042E+04 0.42196417E-01 0.59182525E+00 + 3 -0.11046044E+04 0.12997513E+01 0.50148022E+00 + 4 -0.11049091E+04 -0.30463307E+00 0.31179730E+00 + 5 -0.11056767E+04 -0.76764756E+00 0.26217927E+00 + 6 -0.11058913E+04 -0.21459339E+00 0.31471896E+00 + 7 -0.11056631E+04 0.22825442E+00 0.33710799E+00 + 8 -0.11055931E+04 0.69913147E-01 0.25376703E+00 + 9 -0.11058243E+04 -0.23117456E+00 0.48692957E-01 + 10 -0.11059463E+04 -0.12202551E+00 0.24087714E+00 + 11 -0.11058531E+04 0.93233484E-01 0.18562946E+00 + 12 -0.11058678E+04 -0.14698736E-01 0.18048693E+00 + 13 -0.11058778E+04 -0.10000708E-01 0.74638375E-01 + 14 -0.11059385E+04 -0.60659535E-01 0.16877315E-01 + 15 -0.11059488E+04 -0.10314810E-01 0.30791236E-01 + 16 -0.11059479E+04 0.90059866E-03 0.24706251E-01 + 17 -0.11059478E+04 0.77636018E-04 0.20748244E-01 + 18 -0.11059484E+04 -0.60515903E-03 0.16284434E-01 + 19 -0.11059488E+04 -0.38840682E-03 0.32685898E-01 + 20 -0.11059484E+04 0.42162717E-03 0.14019038E-01 + 21 -0.11059489E+04 -0.51644818E-03 0.32042037E-02 + 22 -0.11059494E+04 -0.48957787E-03 0.19923307E-02 + 23 -0.11059494E+04 -0.90624835E-05 0.20835396E-02 + 24 -0.11059494E+04 -0.47644828E-05 0.19114377E-02 + 25 -0.11059494E+04 0.23987245E-05 0.46101966E-03 + 26 -0.11059494E+04 -0.96849512E-05 0.21022554E-03 + 27 -0.11059494E+04 -0.44858461E-06 0.53766908E-03 + 28 -0.11059494E+04 0.75173875E-06 0.27441005E-03 + 29 -0.11059494E+04 -0.54546967E-06 0.66613184E-04 + 30 -0.11059494E+04 -0.25344548E-06 0.37728275E-04 + 31 -0.11059494E+04 0.49515165E-08 0.32750422E-04 + 32 -0.11059494E+04 0.98475539E-09 0.76514423E-05 + +Total Energy: -1105.9494059317 H -30094.4145 eV +Extrapolated to 0K: -1105.9572669932 H -30094.6284 eV +Total Mermin free energy: -1105.9651280546 H -30094.8423 eV +Force related energy: -1105.9651280546 H -30094.8423 eV + +Volume: 0.550148E+05 au^3 0.815236E+04 A^3 +Pressure: -0.224978E-04 au -0.661909E+09 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1059651E+03 H energy change -3.0220124E-03 H +gradient norm 5.0761180E-02 H/a0 max. gradient 2.1335129E-02 H/a0 +step length 2.8976508E-01 a0 max. step 2.3982312E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 23 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11059494E+04 0.00000000E+00 0.10065349E+00 + 2 -0.11059184E+04 0.30985054E-01 0.58052225E+00 + 3 -0.11046929E+04 0.12255120E+01 0.47117849E+00 + 4 -0.11050682E+04 -0.37529370E+00 0.24424922E+00 + 5 -0.11057836E+04 -0.71536238E+00 0.20762218E+00 + 6 -0.11058982E+04 -0.11463848E+00 0.28494179E+00 + 7 -0.11057180E+04 0.18016723E+00 0.28273715E+00 + 8 -0.11057065E+04 0.11545589E-01 0.18018553E+00 + 9 -0.11059042E+04 -0.19767056E+00 0.36684567E-01 + 10 -0.11059491E+04 -0.44985412E-01 0.16493910E+00 + 11 -0.11058809E+04 0.68283781E-01 0.12996098E+00 + 12 -0.11059151E+04 -0.34233789E-01 0.12124305E+00 + 13 -0.11059209E+04 -0.57571159E-02 0.65234781E-01 + 14 -0.11059460E+04 -0.25164911E-01 0.17830027E-01 + 15 -0.11059510E+04 -0.49771398E-02 0.36309087E-01 + 16 -0.11059506E+04 0.39535363E-03 0.20254852E-01 + 17 -0.11059508E+04 -0.19462215E-03 0.30764601E-01 + 18 -0.11059504E+04 0.41073947E-03 0.17696777E-01 + 19 -0.11059511E+04 -0.66946326E-03 0.20824665E-01 + 20 -0.11059513E+04 -0.26683445E-03 0.11968205E-01 + 21 -0.11059515E+04 -0.15805723E-03 0.46381163E-02 + 22 -0.11059518E+04 -0.32267981E-03 0.26005673E-02 + 23 -0.11059518E+04 -0.25618342E-04 0.21119500E-02 + 24 -0.11059518E+04 -0.66674570E-05 0.16473226E-02 + 25 -0.11059518E+04 -0.43155478E-05 0.37237517E-03 + 26 -0.11059518E+04 -0.55513824E-05 0.13583265E-03 + 27 -0.11059518E+04 -0.24334486E-06 0.29817701E-03 + 28 -0.11059518E+04 0.35234848E-06 0.12097573E-03 + 29 -0.11059518E+04 -0.29019702E-06 0.19744615E-04 + 30 -0.11059518E+04 -0.66576604E-07 0.15041781E-04 + 31 -0.11059518E+04 0.49312803E-08 0.92719222E-05 + +Total Energy: -1105.9518437011 H -30094.4809 eV +Extrapolated to 0K: -1105.9597054586 H -30094.6948 eV +Total Mermin free energy: -1105.9675672161 H -30094.9087 eV +Force related energy: -1105.9675672161 H -30094.9087 eV + +Volume: 0.549316E+05 au^3 0.814002E+04 A^3 +Pressure: -0.213734E-04 au -0.628827E+09 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1059676E+03 H energy change -2.4391615E-03 H +gradient norm 3.4774770E-02 H/a0 max. gradient 6.9019273E-03 H/a0 +step length 2.5616781E-01 a0 max. step 2.0666183E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 24 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11059518E+04 0.00000000E+00 0.84319295E-01 + 2 -0.11059312E+04 0.20666896E-01 0.56863131E+00 + 3 -0.11047831E+04 0.11480901E+01 0.40249116E+00 + 4 -0.11053517E+04 -0.56863620E+00 0.18998072E+00 + 5 -0.11058683E+04 -0.51661358E+00 0.17715883E+00 + 6 -0.11058918E+04 -0.23513427E-01 0.29331346E+00 + 7 -0.11057733E+04 0.11856596E+00 0.30468866E+00 + 8 -0.11057313E+04 0.41962325E-01 0.21965751E+00 + 9 -0.11058803E+04 -0.14896441E+00 0.53866179E-01 + 10 -0.11059454E+04 -0.65067111E-01 0.10212246E+00 + 11 -0.11059369E+04 0.84673435E-02 0.13885768E+00 + 12 -0.11059322E+04 0.47196167E-02 0.67048317E-01 + 13 -0.11059417E+04 -0.95653906E-02 0.69709961E-01 + 14 -0.11059438E+04 -0.21081255E-02 0.20059063E-01 + 15 -0.11059531E+04 -0.92376055E-02 0.33402292E-01 + 16 -0.11059530E+04 0.96488125E-04 0.23241202E-01 + 17 -0.11059531E+04 -0.79031379E-04 0.31950814E-01 + 18 -0.11059528E+04 0.23050300E-03 0.26565215E-01 + 19 -0.11059526E+04 0.20569164E-03 0.34676842E-01 + 20 -0.11059528E+04 -0.17172575E-03 0.59171805E-02 + 21 -0.11059541E+04 -0.12798070E-02 0.49316010E-02 + 22 -0.11059541E+04 -0.17856895E-04 0.16395761E-02 + 23 -0.11059541E+04 -0.34523170E-04 0.21865206E-02 + 24 -0.11059541E+04 0.17414679E-05 0.17895014E-02 + 25 -0.11059541E+04 -0.11701579E-05 0.95817970E-03 + 26 -0.11059541E+04 -0.19873892E-05 0.19961302E-03 + 27 -0.11059541E+04 -0.70297870E-06 0.12782821E-03 + 28 -0.11059541E+04 -0.37315658E-07 0.10964831E-03 + 29 -0.11059541E+04 0.30054480E-07 0.38809883E-04 + 30 -0.11059541E+04 -0.84432259E-07 0.20120778E-04 + 31 -0.11059541E+04 0.18028686E-07 0.38050750E-05 + +Total Energy: -1105.9541297505 H -30094.5431 eV +Extrapolated to 0K: -1105.9619923539 H -30094.7570 eV +Total Mermin free energy: -1105.9698549573 H -30094.9710 eV +Force related energy: -1105.9698549573 H -30094.9710 eV + +Volume: 0.548508E+05 au^3 0.812806E+04 A^3 +Pressure: -0.198991E-04 au -0.585451E+09 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1059699E+03 H energy change -2.2877412E-03 H +gradient norm 3.9835511E-02 H/a0 max. gradient 1.5906314E-02 H/a0 +step length 2.3762475E-01 a0 max. step 1.9663190E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 25 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11059541E+04 0.00000000E+00 0.61770580E-01 + 2 -0.11059456E+04 0.85621602E-02 0.55011710E+00 + 3 -0.11049528E+04 0.99275015E+00 0.28981792E+00 + 4 -0.11057376E+04 -0.78482876E+00 0.93281932E-01 + 5 -0.11059349E+04 -0.19721554E+00 0.14600120E+00 + 6 -0.11059057E+04 0.29112652E-01 0.32175929E+00 + 7 -0.11058173E+04 0.88475338E-01 0.22705681E+00 + 8 -0.11058415E+04 -0.24206818E-01 0.16976800E+00 + 9 -0.11059013E+04 -0.59815762E-01 0.16902697E+00 + 10 -0.11059045E+04 -0.31717191E-02 0.18460558E+00 + 11 -0.11058913E+04 0.13207844E-01 0.99900815E-01 + 12 -0.11059486E+04 -0.57326637E-01 0.17854736E-01 + 13 -0.11059556E+04 -0.70477647E-02 0.85211123E-01 + 14 -0.11059485E+04 0.70987623E-02 0.23540673E-01 + 15 -0.11059549E+04 -0.63267630E-02 0.34103910E-01 + 16 -0.11059550E+04 -0.12317431E-03 0.15493895E-01 + 17 -0.11059556E+04 -0.61116427E-03 0.23013002E-01 + 18 -0.11059550E+04 0.63631507E-03 0.83744956E-02 + 19 -0.11059560E+04 -0.10413451E-02 0.94519083E-02 + 20 -0.11059559E+04 0.12380608E-03 0.10310815E-01 + 21 -0.11059559E+04 -0.47293889E-04 0.26841107E-02 + 22 -0.11059560E+04 -0.11120933E-03 0.25496534E-02 + 23 -0.11059560E+04 -0.10972315E-05 0.20157572E-02 + 24 -0.11059560E+04 -0.16891324E-05 0.13607585E-02 + 25 -0.11059560E+04 -0.60105913E-06 0.24638665E-03 + 26 -0.11059560E+04 -0.17581372E-05 0.11667619E-03 + 27 -0.11059560E+04 0.20607786E-07 0.73032938E-04 + 28 -0.11059560E+04 -0.31834361E-07 0.15632640E-04 + 29 -0.11059560E+04 -0.17989123E-07 0.22671778E-04 + 30 -0.11059560E+04 -0.64828782E-08 0.87360823E-05 + +Total Energy: -1105.9560418489 H -30094.5951 eV +Extrapolated to 0K: -1105.9639053390 H -30094.8091 eV +Total Mermin free energy: -1105.9717688291 H -30095.0230 eV +Force related energy: -1105.9717688291 H -30095.0230 eV + +Volume: 0.547766E+05 au^3 0.811705E+04 A^3 +Pressure: -0.181716E-04 au -0.534628E+09 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1059718E+03 H energy change -1.9138718E-03 H +gradient norm 5.7832126E-02 H/a0 max. gradient 2.5519624E-02 H/a0 +step length 2.2140480E-01 a0 max. step 1.8224834E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 26 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11059560E+04 0.00000000E+00 0.33899713E-01 + 2 -0.11059554E+04 0.65476459E-03 0.50502767E+00 + 3 -0.11053903E+04 0.56504160E+00 0.12611970E+00 + 4 -0.11059380E+04 -0.54763245E+00 0.10078956E+00 + 5 -0.11059414E+04 -0.33951438E-02 0.23068886E+00 + 6 -0.11058504E+04 0.90935508E-01 0.98643388E-01 + 7 -0.11059340E+04 -0.83596736E-01 0.54796348E-01 + 8 -0.11059514E+04 -0.17331612E-01 0.13630317E+00 + 9 -0.11059221E+04 0.29290105E-01 0.11658333E+00 + 10 -0.11059347E+04 -0.12665343E-01 0.11378948E+00 + 11 -0.11059327E+04 0.20798605E-02 0.72293254E-01 + 12 -0.11059492E+04 -0.16583682E-01 0.68081661E-01 + 13 -0.11059489E+04 0.39191935E-03 0.16945175E-01 + 14 -0.11059576E+04 -0.87093553E-02 0.10916093E-01 + 15 -0.11059577E+04 -0.15781233E-03 0.29518331E-01 + 16 -0.11059572E+04 0.51339212E-03 0.27005013E-02 + 17 -0.11059579E+04 -0.72113306E-03 0.67694223E-02 + 18 -0.11059579E+04 0.77091849E-04 0.25217900E-02 + 19 -0.11059579E+04 -0.73598600E-04 0.25429260E-02 + 20 -0.11059579E+04 -0.50182939E-05 0.53615848E-02 + 21 -0.11059579E+04 0.21398122E-04 0.17225807E-02 + 22 -0.11059579E+04 -0.20113979E-04 0.34670068E-03 + 23 -0.11059579E+04 -0.68745030E-05 0.93173653E-04 + 24 -0.11059579E+04 -0.99767703E-07 0.30350506E-03 + 25 -0.11059579E+04 0.34297955E-07 0.17281553E-03 + 26 -0.11059579E+04 0.85462716E-07 0.49743898E-04 + 27 -0.11059579E+04 -0.15538535E-06 0.20870416E-04 + 28 -0.11059579E+04 0.12614692E-07 0.33209533E-04 + 29 -0.11059579E+04 -0.12903911E-07 0.45682700E-05 + +Total Energy: -1105.9579352057 H -30094.6466 eV +Extrapolated to 0K: -1105.9657995162 H -30094.8606 eV +Total Mermin free energy: -1105.9736638267 H -30095.0746 eV +Force related energy: -1105.9736638267 H -30095.0746 eV + +Volume: 0.547204E+05 au^3 0.810873E+04 A^3 +Pressure: -0.168250E-04 au -0.495008E+09 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1059737E+03 H energy change -1.8949975E-03 H +gradient norm 4.8678413E-02 H/a0 max. gradient 1.7517481E-02 H/a0 +step length 1.8409135E-01 a0 max. step 1.3526092E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 27 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11059579E+04 0.00000000E+00 0.27406932E-01 + 2 -0.11059584E+04 -0.43494262E-03 0.39856306E+00 + 3 -0.11055130E+04 0.44536208E+00 0.73068455E-01 + 4 -0.11059517E+04 -0.43868534E+00 0.36596681E-01 + 5 -0.11059580E+04 -0.63402846E-02 0.18079767E+00 + 6 -0.11059124E+04 0.45680773E-01 0.29894096E-01 + 7 -0.11059582E+04 -0.45832680E-01 0.66707259E-01 + 8 -0.11059537E+04 0.44809716E-02 0.29253199E-01 + 9 -0.11059589E+04 -0.51808997E-02 0.21218588E-01 + 10 -0.11059593E+04 -0.41330541E-03 0.57614880E-01 + 11 -0.11059538E+04 0.55351850E-02 0.59530527E-02 + 12 -0.11059599E+04 -0.61126242E-02 0.10771011E-01 + 13 -0.11059597E+04 0.18374713E-03 0.61947056E-02 + 14 -0.11059598E+04 -0.13236244E-03 0.23477786E-02 + 15 -0.11059599E+04 -0.82032810E-04 0.83472842E-02 + 16 -0.11059599E+04 0.54941024E-04 0.13294751E-02 + 17 -0.11059599E+04 -0.62937421E-04 0.30215949E-02 + 18 -0.11059599E+04 0.11961383E-04 0.13408703E-02 + 19 -0.11059599E+04 -0.12045365E-04 0.10578134E-02 + 20 -0.11059599E+04 -0.17529555E-06 0.29216353E-02 + 21 -0.11059599E+04 0.49990756E-05 0.70084986E-03 + 22 -0.11059599E+04 -0.60525872E-05 0.35451314E-03 + 23 -0.11059599E+04 -0.46434593E-06 0.54290837E-04 + 24 -0.11059599E+04 -0.22115751E-06 0.96787256E-04 + 25 -0.11059599E+04 0.13246563E-07 0.34931905E-04 + 26 -0.11059599E+04 -0.23620260E-07 0.21080645E-04 + 27 -0.11059599E+04 0.15877504E-08 0.10074219E-04 + 28 -0.11059599E+04 0.68052941E-09 0.64806489E-05 + +Total Energy: -1105.9599169183 H -30094.7005 eV +Extrapolated to 0K: -1105.9677818505 H -30094.9146 eV +Total Mermin free energy: -1105.9756467827 H -30095.1286 eV +Force related energy: -1105.9756467827 H -30095.1286 eV + +Volume: 0.546907E+05 au^3 0.810433E+04 A^3 +Pressure: -0.165776E-04 au -0.487730E+09 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1059756E+03 H energy change -1.9829561E-03 H +gradient norm 3.7430811E-02 H/a0 max. gradient 1.1451435E-02 H/a0 +step length 1.2760511E-01 a0 max. step 1.4141669E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 28 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11059599E+04 0.00000000E+00 0.67612151E-01 + 2 -0.11059538E+04 0.60713825E-02 0.49569195E+00 + 3 -0.11048678E+04 0.10860626E+01 0.33742371E+00 + 4 -0.11057796E+04 -0.91186271E+00 0.10547295E+00 + 5 -0.11059453E+04 -0.16569289E+00 0.15075925E+00 + 6 -0.11059216E+04 0.23736003E-01 0.16720882E+00 + 7 -0.11059162E+04 0.53639012E-02 0.15449787E+00 + 8 -0.11059293E+04 -0.13107999E-01 0.26081053E+00 + 9 -0.11058780E+04 0.51354197E-01 0.16954479E+00 + 10 -0.11059218E+04 -0.43772011E-01 0.12326553E+00 + 11 -0.11059294E+04 -0.75973760E-02 0.36528767E-01 + 12 -0.11059616E+04 -0.32250377E-01 0.43404927E-01 + 13 -0.11059617E+04 -0.11648674E-03 0.52689005E-01 + 14 -0.11059574E+04 0.43256838E-02 0.21239367E-01 + 15 -0.11059627E+04 -0.52969775E-02 0.18271209E-01 + 16 -0.11059630E+04 -0.25430571E-03 0.99595604E-02 + 17 -0.11059633E+04 -0.30091990E-03 0.11783464E-01 + 18 -0.11059632E+04 0.42852144E-04 0.86917707E-02 + 19 -0.11059632E+04 0.17350827E-04 0.83660082E-02 + 20 -0.11059632E+04 -0.13009392E-05 0.66565990E-02 + 21 -0.11059633E+04 -0.56199594E-04 0.19735034E-02 + 22 -0.11059633E+04 -0.72304810E-04 0.77787229E-03 + 23 -0.11059633E+04 -0.89036437E-05 0.16904688E-02 + 24 -0.11059633E+04 0.57604545E-05 0.51189935E-03 + 25 -0.11059633E+04 -0.61735082E-05 0.31032187E-03 + 26 -0.11059633E+04 -0.64638539E-06 0.22934701E-03 + 27 -0.11059633E+04 -0.76856850E-08 0.57323890E-04 + 28 -0.11059633E+04 -0.11093039E-06 0.50467756E-04 + 29 -0.11059633E+04 -0.56984391E-08 0.16803986E-04 + 30 -0.11059633E+04 -0.67780093E-09 0.88139531E-05 + +Total Energy: -1105.9633349324 H -30094.7935 eV +Extrapolated to 0K: -1105.9712008194 H -30095.0076 eV +Total Mermin free energy: -1105.9790667064 H -30095.2216 eV +Force related energy: -1105.9790667064 H -30095.2216 eV + +Volume: 0.546288E+05 au^3 0.809515E+04 A^3 +Pressure: -0.164156E-04 au -0.482964E+09 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1059791E+03 H energy change -3.4199237E-03 H +gradient norm 4.4472445E-02 H/a0 max. gradient 2.0266103E-02 H/a0 +step length 2.7707313E-01 a0 max. step 3.2954251E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 29 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11059633E+04 0.00000000E+00 0.71412321E-01 + 2 -0.11059553E+04 0.80227860E-02 0.56399358E+00 + 3 -0.11053771E+04 0.57816361E+00 0.16531954E+00 + 4 -0.11059062E+04 -0.52900656E+00 0.12025924E+00 + 5 -0.11059363E+04 -0.30172249E-01 0.27730654E+00 + 6 -0.11058114E+04 0.12493091E+00 0.31645768E+00 + 7 -0.11057870E+04 0.24384225E-01 0.24720651E+00 + 8 -0.11058453E+04 -0.58245644E-01 0.37520919E-01 + 9 -0.11059638E+04 -0.11854919E+00 0.11301434E+00 + 10 -0.11059461E+04 0.17744461E-01 0.12223920E+00 + 11 -0.11059417E+04 0.43618981E-02 0.22086562E-01 + 12 -0.11059647E+04 -0.22957346E-01 0.46520557E-01 + 13 -0.11059616E+04 0.30701092E-02 0.93413605E-02 + 14 -0.11059654E+04 -0.37810641E-02 0.68401990E-02 + 15 -0.11059654E+04 -0.37894722E-04 0.20016818E-01 + 16 -0.11059649E+04 0.47433386E-03 0.22906185E-02 + 17 -0.11059655E+04 -0.56099387E-03 0.86815292E-02 + 18 -0.11059654E+04 0.12260671E-03 0.63454289E-02 + 19 -0.11059654E+04 -0.75506135E-04 0.21061874E-02 + 20 -0.11059655E+04 -0.47528014E-04 0.33171340E-02 + 21 -0.11059655E+04 0.45535539E-05 0.13339109E-02 + 22 -0.11059655E+04 -0.65676163E-05 0.22785046E-02 + 23 -0.11059655E+04 0.78762550E-05 0.87805368E-03 + 24 -0.11059655E+04 -0.10028690E-04 0.29826389E-03 + 25 -0.11059655E+04 -0.74263812E-06 0.18212434E-03 + 26 -0.11059655E+04 -0.30418323E-06 0.11831603E-03 + 27 -0.11059655E+04 0.97029897E-07 0.29404611E-04 + 28 -0.11059655E+04 -0.76905962E-07 0.23829615E-04 + 29 -0.11059655E+04 -0.46975401E-09 0.23760322E-04 + 30 -0.11059655E+04 -0.74062427E-08 0.86688063E-05 + +Total Energy: -1105.9654991583 H -30094.8524 eV +Extrapolated to 0K: -1105.9733656379 H -30095.0665 eV +Total Mermin free energy: -1105.9812321174 H -30095.2806 eV +Force related energy: -1105.9812321174 H -30095.2806 eV + +Volume: 0.545554E+05 au^3 0.808427E+04 A^3 +Pressure: -0.160346E-04 au -0.471754E+09 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1059812E+03 H energy change -2.1654110E-03 H +gradient norm 4.7339196E-02 H/a0 max. gradient 1.9829300E-02 H/a0 +step length 2.5397774E-01 a0 max. step 2.5278982E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 30 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11059655E+04 0.00000000E+00 0.11140629E+00 + 2 -0.11059436E+04 0.21858038E-01 0.59770338E+00 + 3 -0.11052094E+04 0.73425252E+00 0.44794042E+00 + 4 -0.11052408E+04 -0.31438968E-01 0.29998377E+00 + 5 -0.11057781E+04 -0.53724674E+00 0.21556444E+00 + 6 -0.11058756E+04 -0.97546449E-01 0.28301973E+00 + 7 -0.11058452E+04 0.30425481E-01 0.34809358E+00 + 8 -0.11057158E+04 0.12942388E+00 0.34539504E+00 + 9 -0.11058437E+04 -0.12793460E+00 0.37195151E-01 + 10 -0.11059655E+04 -0.12178586E+00 0.10102690E+00 + 11 -0.11059595E+04 0.60109444E-02 0.17307492E+00 + 12 -0.11059034E+04 0.56069479E-01 0.48613801E-01 + 13 -0.11059643E+04 -0.60843553E-01 0.75837200E-01 + 14 -0.11059604E+04 0.38850514E-02 0.31863741E-01 + 15 -0.11059677E+04 -0.73136447E-02 0.16626823E-01 + 16 -0.11059682E+04 -0.53425883E-03 0.16516157E-01 + 17 -0.11059682E+04 -0.21604501E-04 0.64075774E-02 + 18 -0.11059685E+04 -0.26134077E-03 0.69184863E-02 + 19 -0.11059684E+04 0.71704081E-04 0.15488387E-01 + 20 -0.11059684E+04 0.27496860E-04 0.10509162E-01 + 21 -0.11059683E+04 0.70974008E-04 0.35557150E-03 + 22 -0.11059686E+04 -0.22533883E-03 0.85589812E-03 + 23 -0.11059686E+04 0.73810043E-06 0.13069631E-02 + 24 -0.11059686E+04 0.28766669E-05 0.11671110E-02 + 25 -0.11059686E+04 0.16017771E-06 0.44990194E-03 + 26 -0.11059686E+04 -0.37491855E-05 0.33416687E-03 + 27 -0.11059686E+04 0.13720705E-06 0.13100906E-03 + 28 -0.11059686E+04 -0.28820750E-06 0.76128987E-04 + 29 -0.11059686E+04 -0.54521479E-07 0.26167252E-04 + 30 -0.11059686E+04 -0.35964831E-07 0.14056081E-04 + 31 -0.11059686E+04 -0.68480404E-08 0.69954500E-05 + +Total Energy: -1105.9685561686 H -30094.9356 eV +Extrapolated to 0K: -1105.9764230197 H -30095.1497 eV +Total Mermin free energy: -1105.9842898709 H -30095.3638 eV +Force related energy: -1105.9842898709 H -30095.3638 eV + +Volume: 0.544463E+05 au^3 0.806811E+04 A^3 +Pressure: -0.149043E-04 au -0.438499E+09 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1059843E+03 H energy change -3.0577534E-03 H +gradient norm 3.9893289E-02 H/a0 max. gradient 9.7950634E-03 H/a0 +step length 3.6360165E-01 a0 max. step 3.3979205E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 31 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11059686E+04 0.00000000E+00 0.11913003E+00 + 2 -0.11059421E+04 0.26475326E-01 0.60545997E+00 + 3 -0.11049285E+04 0.10136141E+01 0.51130408E+00 + 4 -0.11052011E+04 -0.27258404E+00 0.32438256E+00 + 5 -0.11056914E+04 -0.49037453E+00 0.24791013E+00 + 6 -0.11058518E+04 -0.16037510E+00 0.22750722E+00 + 7 -0.11058536E+04 -0.18408077E-02 0.34614686E+00 + 8 -0.11057219E+04 0.13169857E+00 0.32987922E+00 + 9 -0.11057905E+04 -0.68522682E-01 0.69487021E-01 + 10 -0.11059659E+04 -0.17539007E+00 0.91700283E-01 + 11 -0.11059633E+04 0.25945526E-02 0.22382399E+00 + 12 -0.11058823E+04 0.80969467E-01 0.10181444E+00 + 13 -0.11059559E+04 -0.73620498E-01 0.90145934E-01 + 14 -0.11059598E+04 -0.38389504E-02 0.46265591E-01 + 15 -0.11059677E+04 -0.79772200E-02 0.44232791E-02 + 16 -0.11059717E+04 -0.39793176E-02 0.40114195E-01 + 17 -0.11059704E+04 0.13293144E-02 0.18007186E-01 + 18 -0.11059710E+04 -0.66681137E-03 0.25317721E-01 + 19 -0.11059713E+04 -0.21483036E-03 0.13280410E-01 + 20 -0.11059715E+04 -0.20508182E-03 0.11952690E-02 + 21 -0.11059717E+04 -0.26410252E-03 0.30762827E-02 + 22 -0.11059717E+04 0.16256171E-04 0.17022857E-02 + 23 -0.11059717E+04 -0.10559277E-04 0.13845718E-02 + 24 -0.11059717E+04 -0.63350783E-05 0.16723595E-02 + 25 -0.11059717E+04 0.54771735E-05 0.47932160E-03 + 26 -0.11059717E+04 -0.76574267E-05 0.21098682E-03 + 27 -0.11059717E+04 -0.29687430E-06 0.17265169E-03 + 28 -0.11059717E+04 0.11882685E-06 0.73088505E-04 + 29 -0.11059717E+04 -0.10908639E-06 0.31593097E-04 + 30 -0.11059717E+04 -0.31994432E-07 0.16506797E-04 + 31 -0.11059717E+04 -0.65128916E-08 0.11428859E-04 + 32 -0.11059717E+04 -0.29485818E-08 0.64365783E-05 + +Total Energy: -1105.9717320097 H -30095.0220 eV +Extrapolated to 0K: -1105.9795988899 H -30095.2361 eV +Total Mermin free energy: -1105.9874657700 H -30095.4502 eV +Force related energy: -1105.9874657700 H -30095.4502 eV + +Volume: 0.543308E+05 au^3 0.805100E+04 A^3 +Pressure: -0.132876E-04 au -0.390935E+09 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1059875E+03 H energy change -3.1758991E-03 H +gradient norm 3.6723516E-02 H/a0 max. gradient 8.0520680E-03 H/a0 +step length 3.7964278E-01 a0 max. step 3.2709485E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 32 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11059717E+04 0.00000000E+00 0.96279200E-01 + 2 -0.11059542E+04 0.17573310E-01 0.58875728E+00 + 3 -0.11048121E+04 0.11420572E+01 0.48524741E+00 + 4 -0.11053636E+04 -0.55151308E+00 0.19717497E+00 + 5 -0.11058787E+04 -0.51512108E+00 0.13649729E+00 + 6 -0.11059357E+04 -0.57005946E-01 0.34910262E+00 + 7 -0.11057492E+04 0.18655463E+00 0.26903277E+00 + 8 -0.11058313E+04 -0.82114408E-01 0.96524761E-01 + 9 -0.11059613E+04 -0.12995267E+00 0.12990970E+00 + 10 -0.11059468E+04 0.14487941E-01 0.23943379E+00 + 11 -0.11059120E+04 0.34724662E-01 0.42397085E-01 + 12 -0.11059713E+04 -0.59270932E-01 0.48431146E-01 + 13 -0.11059696E+04 0.17235083E-02 0.27036420E-01 + 14 -0.11059740E+04 -0.43949717E-02 0.10031451E-01 + 15 -0.11059744E+04 -0.37758255E-03 0.31433563E-01 + 16 -0.11059732E+04 0.11646017E-02 0.14099877E-01 + 17 -0.11059743E+04 -0.11248800E-02 0.15372269E-01 + 18 -0.11059742E+04 0.97258007E-04 0.16960156E-01 + 19 -0.11059741E+04 0.14151249E-03 0.16617924E-01 + 20 -0.11059741E+04 -0.54251956E-04 0.36358558E-02 + 21 -0.11059746E+04 -0.45847973E-03 0.38502047E-02 + 22 -0.11059746E+04 0.74119789E-05 0.13663689E-02 + 23 -0.11059746E+04 -0.21680055E-04 0.11267046E-02 + 24 -0.11059746E+04 -0.78576977E-06 0.66983333E-03 + 25 -0.11059746E+04 -0.27651390E-05 0.73495784E-03 + 26 -0.11059746E+04 0.14281102E-05 0.25714953E-03 + 27 -0.11059746E+04 -0.20428979E-05 0.19073660E-03 + 28 -0.11059746E+04 0.20023117E-06 0.31665281E-04 + 29 -0.11059746E+04 -0.17590401E-06 0.28662769E-04 + 30 -0.11059746E+04 -0.92970822E-08 0.18182966E-04 + 31 -0.11059746E+04 -0.37955488E-08 0.13034187E-04 + 32 -0.11059746E+04 -0.86120053E-08 0.57982663E-05 + +Total Energy: -1105.9746141158 H -30095.1005 eV +Extrapolated to 0K: -1105.9824807803 H -30095.3145 eV +Total Mermin free energy: -1105.9903474448 H -30095.5286 eV +Force related energy: -1105.9903474448 H -30095.5286 eV + +Volume: 0.542245E+05 au^3 0.803524E+04 A^3 +Pressure: -0.113901E-04 au -0.335108E+09 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1059903E+03 H energy change -2.8816748E-03 H +gradient norm 4.0515322E-02 H/a0 max. gradient 1.6719201E-02 H/a0 +step length 3.5948638E-01 a0 max. step 2.8806071E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 33 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11059746E+04 0.00000000E+00 0.57012264E-01 + 2 -0.11059685E+04 0.61050075E-02 0.55706458E+00 + 3 -0.11048819E+04 0.10866259E+01 0.22299828E+00 + 4 -0.11057714E+04 -0.88948942E+00 0.38946082E-01 + 5 -0.11059732E+04 -0.20185466E+00 0.21345600E+00 + 6 -0.11058284E+04 0.14487600E+00 0.13167743E+00 + 7 -0.11059409E+04 -0.11256572E+00 0.23860656E+00 + 8 -0.11059058E+04 0.35073222E-01 0.21290820E+00 + 9 -0.11059030E+04 0.28276243E-02 0.19487735E+00 + 10 -0.11059047E+04 -0.17013571E-02 0.10321033E+00 + 11 -0.11059690E+04 -0.64249758E-01 0.45358726E-01 + 12 -0.11059733E+04 -0.43006564E-02 0.58347527E-01 + 13 -0.11059716E+04 0.16593830E-02 0.47876513E-01 + 14 -0.11059744E+04 -0.27922400E-02 0.15977843E-01 + 15 -0.11059765E+04 -0.20698726E-02 0.78353728E-02 + 16 -0.11059769E+04 -0.44426229E-03 0.50506150E-02 + 17 -0.11059769E+04 -0.28924019E-04 0.16014158E-01 + 18 -0.11059765E+04 0.48130071E-03 0.33093872E-02 + 19 -0.11059770E+04 -0.52275672E-03 0.91779586E-02 + 20 -0.11059770E+04 0.34983225E-04 0.28555132E-02 + 21 -0.11059770E+04 -0.38390512E-04 0.45555461E-03 + 22 -0.11059770E+04 -0.12530744E-04 0.12532610E-02 + 23 -0.11059770E+04 0.38631622E-05 0.93870164E-03 + 24 -0.11059770E+04 -0.29565806E-05 0.26594738E-03 + 25 -0.11059770E+04 -0.11531176E-05 0.24060016E-03 + 26 -0.11059770E+04 0.31197283E-06 0.11322699E-03 + 27 -0.11059770E+04 -0.17411048E-06 0.49611854E-04 + 28 -0.11059770E+04 -0.92783921E-07 0.61158256E-04 + 29 -0.11059770E+04 -0.34389359E-07 0.20816503E-04 + 30 -0.11059770E+04 0.29244347E-07 0.21894993E-04 + 31 -0.11059770E+04 0.13731324E-07 0.48557799E-05 + +Total Energy: -1105.9770014267 H -30095.1654 eV +Extrapolated to 0K: -1105.9848678906 H -30095.3795 eV +Total Mermin free energy: -1105.9927343545 H -30095.5935 eV +Force related energy: -1105.9927343545 H -30095.5935 eV + +Volume: 0.541387E+05 au^3 0.802252E+04 A^3 +Pressure: -0.994063E-05 au -0.292463E+09 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1059927E+03 H energy change -2.3869097E-03 H +gradient norm 3.8996053E-02 H/a0 max. gradient 1.4377798E-02 H/a0 +step length 3.1462363E-01 a0 max. step 2.3522515E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 34 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11059770E+04 0.00000000E+00 0.39482696E-01 + 2 -0.11059766E+04 0.44499520E-03 0.46343000E+00 + 3 -0.11054981E+04 0.47849167E+00 0.19247206E+00 + 4 -0.11058707E+04 -0.37261216E+00 0.22816013E-01 + 5 -0.11059781E+04 -0.10742964E+00 0.21039776E+00 + 6 -0.11059079E+04 0.70226947E-01 0.66718297E-01 + 7 -0.11059737E+04 -0.65784160E-01 0.96654669E-01 + 8 -0.11059658E+04 0.78226159E-02 0.17559116E+00 + 9 -0.11059362E+04 0.29606110E-01 0.21928642E-01 + 10 -0.11059786E+04 -0.42355768E-01 0.73442421E-01 + 11 -0.11059723E+04 0.62666209E-02 0.30485784E-01 + 12 -0.11059773E+04 -0.49873172E-02 0.11255982E-01 + 13 -0.11059790E+04 -0.16642123E-02 0.20664547E-01 + 14 -0.11059783E+04 0.70148163E-03 0.81384541E-02 + 15 -0.11059791E+04 -0.79760275E-03 0.97313547E-02 + 16 -0.11059790E+04 0.49393021E-04 0.70649353E-02 + 17 -0.11059791E+04 -0.67096569E-04 0.15025701E-01 + 18 -0.11059788E+04 0.28561387E-03 0.27384374E-02 + 19 -0.11059791E+04 -0.33942246E-03 0.48845644E-02 + 20 -0.11059791E+04 0.22706213E-04 0.86608820E-03 + 21 -0.11059792E+04 -0.31437990E-04 0.38387014E-03 + 22 -0.11059792E+04 -0.46633795E-06 0.18472619E-03 + 23 -0.11059792E+04 -0.50502808E-06 0.20697943E-03 + 24 -0.11059792E+04 0.49804612E-07 0.12804265E-03 + 25 -0.11059792E+04 -0.65377435E-07 0.37650856E-04 + 26 -0.11059792E+04 0.66172788E-07 0.29664092E-04 + 27 -0.11059792E+04 -0.24270321E-07 0.10023777E-04 + 28 -0.11059792E+04 0.70144779E-09 0.90522446E-05 + +Total Energy: -1105.9791530417 H -30095.2240 eV +Extrapolated to 0K: -1105.9870194225 H -30095.4380 eV +Total Mermin free energy: -1105.9948858032 H -30095.6521 eV +Force related energy: -1105.9948858032 H -30095.6521 eV + +Volume: 0.540718E+05 au^3 0.801261E+04 A^3 +Pressure: -0.921138E-05 au -0.271008E+09 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1059949E+03 H energy change -2.1514488E-03 H +gradient norm 3.3739930E-02 H/a0 max. gradient 6.3594548E-03 H/a0 +step length 2.8394755E-01 a0 max. step 2.1666415E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 35 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11059792E+04 0.00000000E+00 0.31678859E-01 + 2 -0.11059788E+04 0.32175203E-03 0.41772249E+00 + 3 -0.11052662E+04 0.71263869E+00 0.15092764E+00 + 4 -0.11059112E+04 -0.64503821E+00 0.37363237E-01 + 5 -0.11059788E+04 -0.67617087E-01 0.24475711E+00 + 6 -0.11058665E+04 0.11237295E+00 0.92784972E-01 + 7 -0.11059702E+04 -0.10373527E+00 0.48733421E-01 + 8 -0.11059774E+04 -0.71768377E-02 0.15112053E+00 + 9 -0.11059453E+04 0.32096978E-01 0.13195580E-01 + 10 -0.11059812E+04 -0.35950457E-01 0.83266069E-01 + 11 -0.11059643E+04 0.16972304E-01 0.23885684E-01 + 12 -0.11059808E+04 -0.16546304E-01 0.12645661E-01 + 13 -0.11059813E+04 -0.45900299E-03 0.27877479E-01 + 14 -0.11059800E+04 0.13007705E-02 0.45143112E-02 + 15 -0.11059814E+04 -0.14767042E-02 0.11184339E-01 + 16 -0.11059814E+04 0.76543849E-04 0.47767883E-02 + 17 -0.11059815E+04 -0.90581998E-04 0.47898181E-02 + 18 -0.11059815E+04 -0.10162980E-05 0.34229982E-02 + 19 -0.11059815E+04 -0.11817497E-04 0.12407184E-02 + 20 -0.11059815E+04 -0.19630555E-04 0.34599451E-02 + 21 -0.11059815E+04 0.12980112E-04 0.72448181E-03 + 22 -0.11059815E+04 -0.14160217E-04 0.18773805E-03 + 23 -0.11059815E+04 -0.10345027E-05 0.85463002E-04 + 24 -0.11059815E+04 -0.11369139E-06 0.17692293E-03 + 25 -0.11059815E+04 0.94226834E-07 0.46237147E-04 + 26 -0.11059815E+04 -0.89597734E-07 0.33377143E-04 + 27 -0.11059815E+04 0.21566848E-07 0.28560473E-04 + 28 -0.11059815E+04 -0.13882300E-07 0.28065501E-04 + 29 -0.11059815E+04 0.14090801E-07 0.13491390E-04 + 30 -0.11059815E+04 -0.12872988E-07 0.53296608E-05 + +Total Energy: -1105.9814982957 H -30095.2878 eV +Extrapolated to 0K: -1105.9893648072 H -30095.5019 eV +Total Mermin free energy: -1105.9972313187 H -30095.7159 eV +Force related energy: -1105.9972313187 H -30095.7159 eV + +Volume: 0.540155E+05 au^3 0.800427E+04 A^3 +Pressure: -0.934982E-05 au -0.275081E+09 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1059972E+03 H energy change -2.3455154E-03 H +gradient norm 3.5882736E-02 H/a0 max. gradient 8.2253338E-03 H/a0 +step length 2.9051317E-01 a0 max. step 2.2175585E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 36 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11059815E+04 0.00000000E+00 0.35265613E-01 + 2 -0.11059794E+04 0.20729416E-02 0.47192802E+00 + 3 -0.11050456E+04 0.93382768E+00 0.73523819E-01 + 4 -0.11059724E+04 -0.92680788E+00 0.70718155E-01 + 5 -0.11059747E+04 -0.23335638E-02 0.16988885E+00 + 6 -0.11059355E+04 0.39274476E-01 0.66638822E-01 + 7 -0.11059728E+04 -0.37327997E-01 0.14142621E+00 + 8 -0.11059508E+04 0.22040352E-01 0.10734682E+00 + 9 -0.11059727E+04 -0.21962978E-01 0.74581810E-01 + 10 -0.11059675E+04 0.52255943E-02 0.63072080E-01 + 11 -0.11059780E+04 -0.10493001E-01 0.39958363E-01 + 12 -0.11059802E+04 -0.22517625E-02 0.47783278E-01 + 13 -0.11059807E+04 -0.48534067E-03 0.11860361E-01 + 14 -0.11059840E+04 -0.32515135E-02 0.13813855E-01 + 15 -0.11059840E+04 -0.23612978E-04 0.58624663E-02 + 16 -0.11059842E+04 -0.20980610E-03 0.41498782E-02 + 17 -0.11059842E+04 -0.20390598E-04 0.41363895E-02 + 18 -0.11059842E+04 -0.12142933E-04 0.47398217E-02 + 19 -0.11059842E+04 0.17895644E-04 0.37718013E-02 + 20 -0.11059842E+04 -0.15491922E-04 0.95875727E-03 + 21 -0.11059843E+04 -0.17513203E-04 0.51301898E-03 + 22 -0.11059843E+04 -0.22237662E-05 0.11731553E-03 + 23 -0.11059843E+04 -0.24092151E-06 0.42654718E-03 + 24 -0.11059843E+04 0.58086630E-06 0.24308050E-03 + 25 -0.11059843E+04 -0.34230470E-06 0.35357732E-04 + 26 -0.11059843E+04 -0.29491184E-06 0.31445198E-04 + 27 -0.11059843E+04 -0.83991836E-08 0.56578890E-04 + 28 -0.11059843E+04 0.50657036E-07 0.32169400E-04 + 29 -0.11059843E+04 -0.14069883E-07 0.86403368E-05 + +Total Energy: -1105.9842548666 H -30095.3628 eV +Extrapolated to 0K: -1105.9921217240 H -30095.5769 eV +Total Mermin free energy: -1105.9999885813 H -30095.7909 eV +Force related energy: -1105.9999885813 H -30095.7909 eV + +Volume: 0.539626E+05 au^3 0.799643E+04 A^3 +Pressure: -0.103318E-04 au -0.303971E+09 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1060000E+03 H energy change -2.7572626E-03 H +gradient norm 4.4629939E-02 H/a0 max. gradient 1.7758619E-02 H/a0 +step length 3.2184230E-01 a0 max. step 2.5393255E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 37 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11059843E+04 0.00000000E+00 0.37865614E-01 + 2 -0.11059832E+04 0.10776647E-02 0.46505878E+00 + 3 -0.11051833E+04 0.79989780E+00 0.11000172E+00 + 4 -0.11059564E+04 -0.77307956E+00 0.52718374E-01 + 5 -0.11059824E+04 -0.25996547E-01 0.23658807E+00 + 6 -0.11058426E+04 0.13974805E+00 0.88790973E-01 + 7 -0.11059693E+04 -0.12665696E+00 0.11838905E+00 + 8 -0.11059688E+04 0.50825205E-03 0.14776981E+00 + 9 -0.11059677E+04 0.10198792E-02 0.78559861E-01 + 10 -0.11059703E+04 -0.25641521E-02 0.10547269E+00 + 11 -0.11059627E+04 0.75607810E-02 0.55815508E-01 + 12 -0.11059816E+04 -0.18876700E-01 0.62304925E-01 + 13 -0.11059825E+04 -0.90606489E-03 0.16190631E-01 + 14 -0.11059868E+04 -0.42856501E-02 0.13641341E-01 + 15 -0.11059870E+04 -0.20219917E-03 0.56322427E-02 + 16 -0.11059873E+04 -0.27089186E-03 0.76742858E-02 + 17 -0.11059872E+04 0.59758074E-04 0.34171279E-02 + 18 -0.11059873E+04 -0.63972799E-04 0.72552834E-02 + 19 -0.11059872E+04 0.13116381E-03 0.72892530E-03 + 20 -0.11059873E+04 -0.15381415E-03 0.45170011E-02 + 21 -0.11059873E+04 0.22070646E-04 0.13380704E-02 + 22 -0.11059873E+04 -0.21199853E-04 0.22112340E-03 + 23 -0.11059873E+04 -0.27873029E-05 0.61515556E-03 + 24 -0.11059873E+04 0.93605195E-06 0.30532892E-03 + 25 -0.11059873E+04 -0.61549963E-06 0.12339105E-03 + 26 -0.11059873E+04 -0.45194020E-06 0.68538468E-04 + 27 -0.11059873E+04 0.28908971E-07 0.10133661E-03 + 28 -0.11059873E+04 0.44518401E-07 0.36564154E-04 + 29 -0.11059873E+04 -0.22073891E-07 0.91408521E-05 + +Total Energy: -1105.9873100499 H -30095.4459 eV +Extrapolated to 0K: -1105.9951774827 H -30095.6600 eV +Total Mermin free energy: -1106.0030449155 H -30095.8741 eV +Force related energy: -1106.0030449155 H -30095.8741 eV + +Volume: 0.539050E+05 au^3 0.798790E+04 A^3 +Pressure: -0.117864E-04 au -0.346767E+09 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1060030E+03 H energy change -3.0563342E-03 H +gradient norm 4.6319725E-02 H/a0 max. gradient 1.8082273E-02 H/a0 +step length 3.5283077E-01 a0 max. step 2.8147799E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 38 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11059873E+04 0.00000000E+00 0.13195927E-01 + 2 -0.11059896E+04 -0.22870826E-02 0.28960961E+00 + 3 -0.11056912E+04 0.29841252E+00 0.46062851E-01 + 4 -0.11059837E+04 -0.29252128E+00 0.87796259E-01 + 5 -0.11059708E+04 0.12888592E-01 0.88072584E-01 + 6 -0.11059783E+04 -0.74715468E-02 0.60307681E-01 + 7 -0.11059829E+04 -0.46162893E-02 0.23457394E+00 + 8 -0.11058684E+04 0.11449414E+00 0.28970369E-01 + 9 -0.11059896E+04 -0.12115021E+00 0.42858807E-01 + 10 -0.11059890E+04 0.56709457E-03 0.18057251E-01 + 11 -0.11059895E+04 -0.50526025E-03 0.85114987E-02 + 12 -0.11059901E+04 -0.60410115E-03 0.45034084E-01 + 13 -0.11059878E+04 0.23350474E-02 0.96118668E-02 + 14 -0.11059901E+04 -0.23651243E-02 0.52147691E-02 + 15 -0.11059902E+04 -0.10840529E-03 0.24509423E-02 + 16 -0.11059903E+04 -0.32231472E-04 0.92736995E-02 + 17 -0.11059901E+04 0.13298312E-03 0.20992361E-02 + 18 -0.11059903E+04 -0.13694355E-03 0.30349987E-02 + 19 -0.11059903E+04 0.83943041E-06 0.91109256E-03 + 20 -0.11059903E+04 -0.65777076E-05 0.31543455E-02 + 21 -0.11059903E+04 0.12736257E-04 0.36608483E-03 + 22 -0.11059903E+04 -0.13314150E-04 0.24988119E-03 + 23 -0.11059903E+04 0.14698662E-06 0.19127161E-03 + 24 -0.11059903E+04 -0.11156953E-06 0.20748786E-03 + 25 -0.11059903E+04 0.77194500E-07 0.88457333E-04 + 26 -0.11059903E+04 -0.19071899E-06 0.66975115E-04 + 27 -0.11059903E+04 0.67148449E-07 0.31572754E-04 + 28 -0.11059903E+04 -0.41737394E-07 0.18163180E-04 + 29 -0.11059903E+04 0.93209565E-08 0.71711974E-05 + +Total Energy: -1105.9902845230 H -30095.5269 eV +Extrapolated to 0K: -1105.9981525260 H -30095.7410 eV +Total Mermin free energy: -1106.0060205289 H -30095.9551 eV +Force related energy: -1106.0060205289 H -30095.9551 eV + +Volume: 0.538336E+05 au^3 0.797731E+04 A^3 +Pressure: -0.128654E-04 au -0.378512E+09 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1060060E+03 H energy change -2.9756135E-03 H +gradient norm 3.7999582E-02 H/a0 max. gradient 9.1628419E-03 H/a0 +step length 3.7031078E-01 a0 max. step 2.9654397E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 39 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11059903E+04 0.00000000E+00 0.17205240E-01 + 2 -0.11059920E+04 -0.17337428E-02 0.38980426E+00 + 3 -0.11056079E+04 0.38412881E+00 0.86772124E-01 + 4 -0.11059792E+04 -0.37133034E+00 0.70555279E-01 + 5 -0.11059842E+04 -0.50160454E-02 0.18984358E+00 + 6 -0.11059188E+04 0.65468770E-01 0.33118690E-01 + 7 -0.11059910E+04 -0.72238621E-01 0.20147364E+00 + 8 -0.11059059E+04 0.85093529E-01 0.64720626E-01 + 9 -0.11059881E+04 -0.82214152E-01 0.19416693E-01 + 10 -0.11059926E+04 -0.44594277E-02 0.70249098E-01 + 11 -0.11059828E+04 0.97915278E-02 0.19315946E-01 + 12 -0.11059921E+04 -0.93374451E-02 0.12281974E-01 + 13 -0.11059927E+04 -0.60213292E-03 0.24864021E-01 + 14 -0.11059921E+04 0.66726849E-03 0.31109979E-02 + 15 -0.11059929E+04 -0.86319787E-03 0.29211489E-02 + 16 -0.11059929E+04 -0.38401822E-06 0.84362288E-02 + 17 -0.11059928E+04 0.10258938E-03 0.33660911E-02 + 18 -0.11059929E+04 -0.92201532E-04 0.16015314E-02 + 19 -0.11059929E+04 -0.15199359E-04 0.30840778E-02 + 20 -0.11059929E+04 0.38810565E-05 0.22378412E-02 + 21 -0.11059929E+04 -0.57215714E-05 0.19813554E-02 + 22 -0.11059929E+04 0.53688213E-05 0.16246210E-02 + 23 -0.11059929E+04 -0.48372849E-05 0.61883411E-03 + 24 -0.11059929E+04 -0.28043501E-05 0.42223475E-03 + 25 -0.11059929E+04 -0.10847073E-05 0.50875588E-04 + 26 -0.11059929E+04 -0.77105824E-07 0.65047427E-04 + 27 -0.11059929E+04 -0.27137958E-07 0.20722373E-04 + 28 -0.11059929E+04 0.25006557E-07 0.15958199E-04 + 29 -0.11059929E+04 0.20570496E-08 0.40879746E-05 + +Total Energy: -1105.9929401761 H -30095.5991 eV +Extrapolated to 0K: -1106.0008086137 H -30095.8133 eV +Total Mermin free energy: -1106.0086770513 H -30096.0274 eV +Force related energy: -1106.0086770513 H -30096.0274 eV + +Volume: 0.537458E+05 au^3 0.796431E+04 A^3 +Pressure: -0.130314E-04 au -0.383397E+09 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1060087E+03 H energy change -2.6565223E-03 H +gradient norm 3.2224632E-02 H/a0 max. gradient 4.7901167E-03 H/a0 +step length 3.7803024E-01 a0 max. step 2.9350777E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 40 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11059929E+04 0.00000000E+00 0.29743005E-01 + 2 -0.11059930E+04 -0.71931554E-04 0.49739384E+00 + 3 -0.11053238E+04 0.66918414E+00 0.13514375E+00 + 4 -0.11059642E+04 -0.64040337E+00 0.42604607E-01 + 5 -0.11059923E+04 -0.28045764E-01 0.18602933E+00 + 6 -0.11059512E+04 0.41052619E-01 0.51138753E-01 + 7 -0.11059884E+04 -0.37126320E-01 0.15250418E+00 + 8 -0.11059711E+04 0.17288070E-01 0.80147955E-01 + 9 -0.11059854E+04 -0.14293910E-01 0.25285169E-01 + 10 -0.11059940E+04 -0.86685661E-02 0.55928229E-01 + 11 -0.11059906E+04 0.34563552E-02 0.31933606E-01 + 12 -0.11059935E+04 -0.28847900E-02 0.28342416E-01 + 13 -0.11059936E+04 -0.19021217E-03 0.40503301E-01 + 14 -0.11059935E+04 0.16478286E-03 0.20673063E-01 + 15 -0.11059945E+04 -0.10458318E-02 0.24303397E-01 + 16 -0.11059942E+04 0.28715204E-03 0.82074934E-02 + 17 -0.11059953E+04 -0.10251625E-02 0.57497892E-02 + 18 -0.11059953E+04 -0.58243133E-04 0.36503939E-02 + 19 -0.11059954E+04 -0.31918611E-04 0.65142017E-03 + 20 -0.11059954E+04 -0.13949416E-04 0.37725448E-02 + 21 -0.11059954E+04 0.14590742E-04 0.10986084E-02 + 22 -0.11059954E+04 -0.11788846E-04 0.13502300E-03 + 23 -0.11059954E+04 -0.31678082E-05 0.33639206E-03 + 24 -0.11059954E+04 0.49391292E-06 0.39024803E-03 + 25 -0.11059954E+04 -0.44315584E-06 0.80859086E-04 + 26 -0.11059954E+04 -0.70378064E-07 0.75883644E-04 + 27 -0.11059954E+04 0.10729764E-08 0.84411628E-05 + +Total Energy: -1105.9953673673 H -30095.6652 eV +Extrapolated to 0K: -1106.0032359367 H -30095.8793 eV +Total Mermin free energy: -1106.0111045061 H -30096.0934 eV +Force related energy: -1106.0111045061 H -30096.0934 eV + +Volume: 0.536513E+05 au^3 0.795030E+04 A^3 +Pressure: -0.124073E-04 au -0.365034E+09 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1060111E+03 H energy change -2.4274548E-03 H +gradient norm 3.4907422E-02 H/a0 max. gradient 1.1332291E-02 H/a0 +step length 3.7761217E-01 a0 max. step 2.8644162E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 41 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11059954E+04 0.00000000E+00 0.30825037E-01 + 2 -0.11059961E+04 -0.69784593E-03 0.42320591E+00 + 3 -0.11056284E+04 0.36762911E+00 0.12554572E+00 + 4 -0.11059507E+04 -0.32229619E+00 0.37418796E-01 + 5 -0.11059941E+04 -0.43369533E-01 0.25067693E+00 + 6 -0.11058842E+04 0.10989489E+00 0.23678509E-01 + 7 -0.11059964E+04 -0.11214407E+00 0.14912984E+00 + 8 -0.11059679E+04 0.28448101E-01 0.14131175E+00 + 9 -0.11059586E+04 0.93361666E-02 0.99992436E-02 + 10 -0.11059976E+04 -0.38986307E-01 0.63569555E-01 + 11 -0.11059903E+04 0.72423274E-02 0.13939281E-01 + 12 -0.11059975E+04 -0.71723568E-02 0.14842190E-01 + 13 -0.11059976E+04 -0.86347489E-04 0.20788563E-01 + 14 -0.11059968E+04 0.73363912E-03 0.41668321E-02 + 15 -0.11059977E+04 -0.82570443E-03 0.13516830E-01 + 16 -0.11059975E+04 0.15822210E-03 0.24103181E-02 + 17 -0.11059977E+04 -0.18202162E-03 0.95941275E-02 + 18 -0.11059975E+04 0.15904669E-03 0.12276328E-02 + 19 -0.11059977E+04 -0.16570276E-03 0.54036793E-02 + 20 -0.11059977E+04 0.28002392E-04 0.84326180E-03 + 21 -0.11059977E+04 -0.30269921E-04 0.61262458E-03 + 22 -0.11059977E+04 0.16840977E-06 0.26481025E-03 + 23 -0.11059977E+04 -0.11979168E-05 0.11972850E-03 + 24 -0.11059977E+04 0.15137016E-06 0.20399748E-03 + 25 -0.11059977E+04 -0.17544221E-06 0.49704212E-04 + 26 -0.11059977E+04 0.10159442E-06 0.31110648E-04 + 27 -0.11059977E+04 -0.51891448E-07 0.12610478E-04 + 28 -0.11059977E+04 0.25015652E-08 0.79346953E-05 + +Total Energy: -1105.9976952083 H -30095.7285 eV +Extrapolated to 0K: -1106.0055637221 H -30095.9427 eV +Total Mermin free energy: -1106.0134322358 H -30096.1568 eV +Force related energy: -1106.0134322358 H -30096.1568 eV + +Volume: 0.535608E+05 au^3 0.793690E+04 A^3 +Pressure: -0.114968E-04 au -0.338248E+09 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1060134E+03 H energy change -2.3277297E-03 H +gradient norm 3.6589376E-02 H/a0 max. gradient 1.3055357E-02 H/a0 +step length 3.6909577E-01 a0 max. step 2.8118825E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 42 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11059977E+04 0.00000000E+00 0.32031497E-01 + 2 -0.11059971E+04 0.61083334E-03 0.42139949E+00 + 3 -0.11052888E+04 0.70830815E+00 0.17000594E+00 + 4 -0.11059316E+04 -0.64277696E+00 0.44086050E-01 + 5 -0.11059957E+04 -0.64184411E-01 0.12594919E+00 + 6 -0.11059670E+04 0.28762209E-01 0.56962882E-01 + 7 -0.11059934E+04 -0.26395027E-01 0.14718355E+00 + 8 -0.11059680E+04 0.25345180E-01 0.73016322E-01 + 9 -0.11059921E+04 -0.24068428E-01 0.17624893E-01 + 10 -0.11059990E+04 -0.68736399E-02 0.38915992E-01 + 11 -0.11059971E+04 0.18263509E-02 0.99004012E-02 + 12 -0.11059996E+04 -0.24520736E-02 0.29748503E-01 + 13 -0.11059982E+04 0.13584080E-02 0.33720354E-01 + 14 -0.11059985E+04 -0.26484059E-03 0.13581064E-01 + 15 -0.11059994E+04 -0.94930110E-03 0.61639885E-02 + 16 -0.11059998E+04 -0.35303575E-03 0.66583199E-02 + 17 -0.11059998E+04 0.47326009E-05 0.74975065E-02 + 18 -0.11059998E+04 0.42785150E-04 0.16362906E-02 + 19 -0.11059999E+04 -0.99474123E-04 0.31370253E-02 + 20 -0.11059998E+04 0.13500069E-04 0.11025171E-02 + 21 -0.11059999E+04 -0.16871973E-04 0.13019668E-03 + 22 -0.11059999E+04 -0.20586456E-05 0.88725974E-04 + 23 -0.11059999E+04 -0.71650220E-07 0.12239192E-03 + 24 -0.11059999E+04 -0.11043085E-07 0.15890721E-03 + 25 -0.11059999E+04 0.83483883E-07 0.63150282E-04 + 26 -0.11059999E+04 -0.39992983E-07 0.10529236E-04 + 27 -0.11059999E+04 -0.36227220E-07 0.13931317E-04 + 28 -0.11059999E+04 -0.47050435E-08 0.84363716E-05 + +Total Energy: -1105.9998592607 H -30095.7874 eV +Extrapolated to 0K: -1106.0077275464 H -30096.0015 eV +Total Mermin free energy: -1106.0155958321 H -30096.2156 eV +Force related energy: -1106.0155958321 H -30096.2156 eV + +Volume: 0.534842E+05 au^3 0.792554E+04 A^3 +Pressure: -0.108330E-04 au -0.318718E+09 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1060156E+03 H energy change -2.1635962E-03 H +gradient norm 3.2064581E-02 H/a0 max. gradient 7.4759380E-03 H/a0 +step length 3.4788085E-01 a0 max. step 2.6862356E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 43 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11059999E+04 0.00000000E+00 0.44462752E-01 + 2 -0.11059950E+04 0.48596213E-02 0.49489333E+00 + 3 -0.11050052E+04 0.98980868E+00 0.12464957E+00 + 4 -0.11059625E+04 -0.95727406E+00 0.29473488E-01 + 5 -0.11060004E+04 -0.37891687E-01 0.16800125E+00 + 6 -0.11059288E+04 0.71512576E-01 0.10965239E+00 + 7 -0.11059762E+04 -0.47326804E-01 0.16836581E+00 + 8 -0.11059629E+04 0.13231139E-01 0.14643642E+00 + 9 -0.11059481E+04 0.14849909E-01 0.14892783E+00 + 10 -0.11059612E+04 -0.13073340E-01 0.43462712E-01 + 11 -0.11059979E+04 -0.36763887E-01 0.32039347E-01 + 12 -0.11059993E+04 -0.13836102E-02 0.28779578E-01 + 13 -0.11060002E+04 -0.84700277E-03 0.16522869E-01 + 14 -0.11060011E+04 -0.90242065E-03 0.30275579E-01 + 15 -0.11060005E+04 0.59376188E-03 0.18878637E-02 + 16 -0.11060017E+04 -0.11865359E-02 0.21998109E-01 + 17 -0.11060012E+04 0.44312918E-03 0.11734240E-02 + 18 -0.11060017E+04 -0.44726482E-03 0.85897397E-02 + 19 -0.11060015E+04 0.15405775E-03 0.88003611E-03 + 20 -0.11060017E+04 -0.15388054E-03 0.34230769E-02 + 21 -0.11060016E+04 0.17962086E-04 0.50816421E-03 + 22 -0.11060017E+04 -0.19348277E-04 0.12692062E-03 + 23 -0.11060017E+04 -0.69835278E-06 0.77308218E-04 + 24 -0.11060017E+04 -0.13523163E-06 0.15061671E-03 + 25 -0.11060017E+04 0.11202633E-06 0.34422277E-04 + 26 -0.11060017E+04 -0.13837143E-06 0.73144294E-04 + 27 -0.11060017E+04 -0.13027602E-07 0.23715537E-04 + 28 -0.11060017E+04 0.50868721E-07 0.96453844E-05 + +Total Energy: -1106.0016591128 H -30095.8364 eV +Extrapolated to 0K: -1106.0095272692 H -30096.0505 eV +Total Mermin free energy: -1106.0173954255 H -30096.2646 eV +Force related energy: -1106.0173954255 H -30096.2646 eV + +Volume: 0.534250E+05 au^3 0.791677E+04 A^3 +Pressure: -0.108452E-04 au -0.319076E+09 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1060174E+03 H energy change -1.7995935E-03 H +gradient norm 2.6499060E-02 H/a0 max. gradient 3.2879046E-03 H/a0 +step length 3.1217146E-01 a0 max. step 2.4261281E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 44 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060017E+04 0.00000000E+00 0.46543330E-01 + 2 -0.11059958E+04 0.58113835E-02 0.49890191E+00 + 3 -0.11051116E+04 0.88424810E+00 0.14170898E+00 + 4 -0.11059356E+04 -0.82395044E+00 0.39508887E-01 + 5 -0.11059985E+04 -0.62982572E-01 0.20600180E+00 + 6 -0.11058705E+04 0.12804520E+00 0.13653456E+00 + 7 -0.11059535E+04 -0.82979213E-01 0.16117912E+00 + 8 -0.11059648E+04 -0.11347381E-01 0.16754476E+00 + 9 -0.11059593E+04 0.54987115E-02 0.16639817E+00 + 10 -0.11059519E+04 0.73918358E-02 0.89349951E-01 + 11 -0.11059850E+04 -0.33046051E-01 0.29425557E-01 + 12 -0.11060016E+04 -0.16592321E-01 0.50529004E-01 + 13 -0.11060005E+04 0.10253302E-02 0.17323315E-01 + 14 -0.11060024E+04 -0.18644291E-02 0.35764129E-01 + 15 -0.11060017E+04 0.69038257E-03 0.29420316E-02 + 16 -0.11060030E+04 -0.13324365E-02 0.10338134E-01 + 17 -0.11060029E+04 0.13951795E-03 0.13332262E-02 + 18 -0.11060031E+04 -0.14667893E-03 0.94166881E-02 + 19 -0.11060029E+04 0.14252417E-03 0.32384301E-02 + 20 -0.11060030E+04 -0.13180564E-03 0.93440548E-03 + 21 -0.11060031E+04 -0.12155335E-04 0.46900431E-03 + 22 -0.11060031E+04 -0.88066599E-06 0.22800619E-03 + 23 -0.11060031E+04 -0.60253069E-06 0.21834805E-03 + 24 -0.11060031E+04 -0.22405516E-06 0.14875082E-03 + 25 -0.11060031E+04 0.14036868E-06 0.73858474E-04 + 26 -0.11060031E+04 -0.14813031E-06 0.11606796E-03 + 27 -0.11060031E+04 -0.52055611E-07 0.73556888E-04 + 28 -0.11060031E+04 0.44504986E-07 0.63906381E-04 + 29 -0.11060031E+04 0.24805786E-07 0.19796175E-04 + 30 -0.11060031E+04 -0.18007313E-07 0.64057228E-05 + +Total Energy: -1106.0030533261 H -30095.8743 eV +Extrapolated to 0K: -1106.0109214400 H -30096.0884 eV +Total Mermin free energy: -1106.0187895538 H -30096.3025 eV +Force related energy: -1106.0187895538 H -30096.3025 eV + +Volume: 0.533822E+05 au^3 0.791042E+04 A^3 +Pressure: -0.113327E-04 au -0.333419E+09 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1060188E+03 H energy change -1.3941283E-03 H +gradient norm 2.6330305E-02 H/a0 max. gradient 7.4410067E-03 H/a0 +step length 2.6097797E-01 a0 max. step 2.0204055E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 45 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060031E+04 0.00000000E+00 0.42890748E-01 + 2 -0.11059988E+04 0.42610007E-02 0.48591276E+00 + 3 -0.11052447E+04 0.75410218E+00 0.98807230E-01 + 4 -0.11059810E+04 -0.73634238E+00 0.49332034E-01 + 5 -0.11059994E+04 -0.18382912E-01 0.22866974E+00 + 6 -0.11059254E+04 0.73975664E-01 0.14373662E+00 + 7 -0.11059618E+04 -0.36368500E-01 0.10604295E+00 + 8 -0.11059765E+04 -0.14714991E-01 0.15593288E+00 + 9 -0.11059566E+04 0.19898014E-01 0.14378779E+00 + 10 -0.11059550E+04 0.16295129E-02 0.14659749E+00 + 11 -0.11059719E+04 -0.16937799E-01 0.29832989E-01 + 12 -0.11060026E+04 -0.30708058E-01 0.29068958E-01 + 13 -0.11060023E+04 0.32389494E-03 0.17117466E-01 + 14 -0.11060038E+04 -0.14615088E-02 0.18349382E-01 + 15 -0.11060038E+04 -0.50279126E-04 0.83085660E-02 + 16 -0.11060041E+04 -0.30126711E-03 0.27604235E-02 + 17 -0.11060043E+04 -0.13380168E-03 0.38249957E-02 + 18 -0.11060043E+04 0.66555442E-05 0.43253446E-02 + 19 -0.11060043E+04 0.74806953E-05 0.49354792E-03 + 20 -0.11060043E+04 -0.26666866E-04 0.26495534E-02 + 21 -0.11060043E+04 0.69353600E-05 0.41891085E-03 + 22 -0.11060043E+04 -0.65467325E-05 0.10279036E-03 + 23 -0.11060043E+04 -0.59349236E-06 0.39409524E-03 + 24 -0.11060043E+04 0.10653002E-06 0.28799813E-03 + 25 -0.11060043E+04 0.21746428E-06 0.76728780E-04 + 26 -0.11060043E+04 -0.41080602E-06 0.68898430E-04 + 27 -0.11060043E+04 0.17255388E-08 0.20948156E-04 + 28 -0.11060043E+04 0.44846729E-07 0.21061464E-04 + 29 -0.11060043E+04 -0.15225623E-07 0.11407825E-04 + 30 -0.11060043E+04 0.12794999E-07 0.64914123E-05 + +Total Energy: -1106.0042773422 H -30095.9076 eV +Extrapolated to 0K: -1106.0121456389 H -30096.1218 eV +Total Mermin free energy: -1106.0200139356 H -30096.3359 eV +Force related energy: -1106.0200139356 H -30096.3359 eV + +Volume: 0.533471E+05 au^3 0.790522E+04 A^3 +Pressure: -0.119442E-04 au -0.351410E+09 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1060200E+03 H energy change -1.2243818E-03 H +gradient norm 2.7582136E-02 H/a0 max. gradient 8.6332169E-03 H/a0 +step length 2.2411628E-01 a0 max. step 1.7684124E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 46 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060043E+04 0.00000000E+00 0.32290105E-01 + 2 -0.11060028E+04 0.15063404E-02 0.45432072E+00 + 3 -0.11053592E+04 0.64361658E+00 0.74974498E-01 + 4 -0.11059910E+04 -0.63186526E+00 0.31732455E-01 + 5 -0.11060031E+04 -0.12109303E-01 0.16693232E+00 + 6 -0.11059379E+04 0.65246008E-01 0.47470228E-01 + 7 -0.11059986E+04 -0.60703254E-01 0.74043617E-01 + 8 -0.11059989E+04 -0.33418537E-03 0.67948284E-01 + 9 -0.11059953E+04 0.36552023E-02 0.56419345E-01 + 10 -0.11059978E+04 -0.25770799E-02 0.53152207E-01 + 11 -0.11060027E+04 -0.48691830E-02 0.30188126E-01 + 12 -0.11060033E+04 -0.57332892E-03 0.19688445E-01 + 13 -0.11060046E+04 -0.12733189E-02 0.79241008E-02 + 14 -0.11060055E+04 -0.89697957E-03 0.19456106E-01 + 15 -0.11060051E+04 0.30603671E-03 0.23530465E-02 + 16 -0.11060056E+04 -0.40373986E-03 0.65877181E-02 + 17 -0.11060055E+04 0.45159661E-04 0.14930510E-02 + 18 -0.11060056E+04 -0.52708875E-04 0.73650500E-02 + 19 -0.11060055E+04 0.69960868E-04 0.40177312E-03 + 20 -0.11060056E+04 -0.71819636E-04 0.25751595E-02 + 21 -0.11060056E+04 0.79748938E-05 0.22377849E-03 + 22 -0.11060056E+04 -0.83558730E-05 0.28794183E-03 + 23 -0.11060056E+04 -0.30058800E-07 0.83408079E-04 + 24 -0.11060056E+04 0.10759322E-08 0.21234731E-03 + 25 -0.11060056E+04 0.24752808E-06 0.28675879E-04 + 26 -0.11060056E+04 -0.21728647E-06 0.18535685E-04 + 27 -0.11060056E+04 -0.21506139E-07 0.16563329E-04 + 28 -0.11060056E+04 0.16200374E-07 0.74852370E-05 + +Total Energy: -1106.0055626020 H -30095.9426 eV +Extrapolated to 0K: -1106.0134311892 H -30096.1567 eV +Total Mermin free energy: -1106.0212997764 H -30096.3709 eV +Force related energy: -1106.0212997764 H -30096.3709 eV + +Volume: 0.533122E+05 au^3 0.790005E+04 A^3 +Pressure: -0.123294E-04 au -0.362743E+09 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1060213E+03 H energy change -1.2858408E-03 H +gradient norm 2.7010666E-02 H/a0 max. gradient 5.1757963E-03 H/a0 +step length 2.1382661E-01 a0 max. step 1.6914796E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 47 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060056E+04 0.00000000E+00 0.19170839E-01 + 2 -0.11060060E+04 -0.45702349E-03 0.37531132E+00 + 3 -0.11056521E+04 0.35394301E+00 0.59775494E-01 + 4 -0.11059997E+04 -0.34762893E+00 0.50627641E-01 + 5 -0.11060015E+04 -0.18188268E-02 0.15668950E+00 + 6 -0.11059695E+04 0.32055002E-01 0.43219326E-01 + 7 -0.11060039E+04 -0.34428052E-01 0.88489936E-01 + 8 -0.11059986E+04 0.53067722E-02 0.31119038E-01 + 9 -0.11060055E+04 -0.69567717E-02 0.11782589E-01 + 10 -0.11060067E+04 -0.11749066E-02 0.48616498E-01 + 11 -0.11060026E+04 0.40741595E-02 0.12394266E-01 + 12 -0.11060066E+04 -0.39034725E-02 0.57408790E-02 + 13 -0.11060069E+04 -0.30517591E-03 0.98167893E-02 + 14 -0.11060068E+04 0.32644724E-04 0.21845513E-02 + 15 -0.11060069E+04 -0.87524153E-04 0.14229538E-02 + 16 -0.11060069E+04 -0.66873292E-05 0.46234524E-02 + 17 -0.11060069E+04 0.45222720E-04 0.29410492E-02 + 18 -0.11060069E+04 -0.33820276E-04 0.43977243E-03 + 19 -0.11060069E+04 -0.14618890E-04 0.10173304E-02 + 20 -0.11060069E+04 0.53427721E-06 0.79490343E-03 + 21 -0.11060069E+04 -0.17093976E-06 0.29781480E-03 + 22 -0.11060069E+04 -0.30392016E-06 0.37594713E-03 + 23 -0.11060069E+04 -0.40560258E-06 0.27213789E-03 + 24 -0.11060069E+04 0.30459796E-06 0.14977084E-03 + 25 -0.11060069E+04 -0.35215180E-06 0.33971830E-04 + 26 -0.11060069E+04 0.75236130E-07 0.18396707E-04 + 27 -0.11060069E+04 -0.17667389E-07 0.38104357E-05 + +Total Energy: -1106.0069219514 H -30095.9796 eV +Extrapolated to 0K: -1106.0147909871 H -30096.1937 eV +Total Mermin free energy: -1106.0226600228 H -30096.4079 eV +Force related energy: -1106.0226600228 H -30096.4079 eV + +Volume: 0.532701E+05 au^3 0.789382E+04 A^3 +Pressure: -0.122780E-04 au -0.361230E+09 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1060227E+03 H energy change -1.3602464E-03 H +gradient norm 2.5743361E-02 H/a0 max. gradient 4.1157164E-03 H/a0 +step length 2.1890786E-01 a0 max. step 1.7096299E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 48 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060069E+04 0.00000000E+00 0.79340598E-02 + 2 -0.11060080E+04 -0.10933573E-02 0.16653257E+00 + 3 -0.11059219E+04 0.86129306E-01 0.18030960E-01 + 4 -0.11060078E+04 -0.85867392E-01 0.16792827E+00 + 5 -0.11059393E+04 0.68471183E-01 0.20610436E+00 + 6 -0.11059753E+04 -0.35969850E-01 0.13123257E-01 + 7 -0.11060081E+04 -0.32811143E-01 0.10327367E+00 + 8 -0.11059819E+04 0.26115643E-01 0.22154543E-01 + 9 -0.11060073E+04 -0.25380235E-01 0.14846816E-01 + 10 -0.11060077E+04 -0.32653702E-03 0.45053000E-01 + 11 -0.11060064E+04 0.12530168E-02 0.20405730E-02 + 12 -0.11060082E+04 -0.18277634E-02 0.32706016E-01 + 13 -0.11060065E+04 0.16978774E-02 0.69517846E-02 + 14 -0.11060082E+04 -0.16348663E-02 0.39633503E-02 + 15 -0.11060082E+04 -0.49938268E-04 0.17959010E-01 + 16 -0.11060078E+04 0.37540497E-03 0.42952236E-03 + 17 -0.11060082E+04 -0.40041697E-03 0.16051936E-02 + 18 -0.11060082E+04 0.23955147E-05 0.78020867E-03 + 19 -0.11060082E+04 -0.17930679E-05 0.22060524E-03 + 20 -0.11060082E+04 -0.95022392E-06 0.30360272E-02 + 21 -0.11060082E+04 0.88754416E-05 0.19832251E-03 + 22 -0.11060082E+04 -0.88929728E-05 0.95697559E-04 + 23 -0.11060082E+04 -0.14471652E-07 0.76015102E-04 + 24 -0.11060082E+04 0.15565547E-07 0.54474065E-04 + 25 -0.11060082E+04 -0.34833647E-07 0.30581781E-04 + 26 -0.11060082E+04 -0.74303443E-08 0.18778952E-04 + 27 -0.11060082E+04 0.13082854E-07 0.13930124E-04 + 28 -0.11060082E+04 0.14313173E-08 0.11838127E-04 + 29 -0.11060082E+04 -0.63937478E-09 0.92453050E-05 + +Total Energy: -1106.0082414125 H -30096.0155 eV +Extrapolated to 0K: -1106.0161108211 H -30096.2297 eV +Total Mermin free energy: -1106.0239802297 H -30096.4438 eV +Force related energy: -1106.0239802297 H -30096.4438 eV + +Volume: 0.532208E+05 au^3 0.788652E+04 A^3 +Pressure: -0.116576E-04 au -0.342977E+09 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1060240E+03 H energy change -1.3202069E-03 H +gradient norm 2.5523218E-02 H/a0 max. gradient 6.1283718E-03 H/a0 +step length 2.2149543E-01 a0 max. step 1.6906252E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 49 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060082E+04 0.00000000E+00 0.17127661E-01 + 2 -0.11060090E+04 -0.71449423E-03 0.29585798E+00 + 3 -0.11058394E+04 0.16955547E+00 0.34222748E-01 + 4 -0.11060066E+04 -0.16716794E+00 0.52089161E-01 + 5 -0.11060008E+04 0.58081343E-02 0.17395828E+00 + 6 -0.11059376E+04 0.63114675E-01 0.68502223E-02 + 7 -0.11060094E+04 -0.71745427E-01 0.10806788E+00 + 8 -0.11059873E+04 0.22117867E-01 0.10950223E-01 + 9 -0.11060094E+04 -0.22079744E-01 0.52939566E-01 + 10 -0.11060058E+04 0.35897389E-02 0.50965188E-01 + 11 -0.11060061E+04 -0.30407610E-03 0.19109115E-02 + 12 -0.11060094E+04 -0.33790224E-02 0.10470751E-01 + 13 -0.11060093E+04 0.17514404E-03 0.20847607E-02 + 14 -0.11060094E+04 -0.17311403E-03 0.18194137E-01 + 15 -0.11060091E+04 0.37013805E-03 0.10176169E-01 + 16 -0.11060093E+04 -0.17687706E-03 0.11297175E-02 + 17 -0.11060095E+04 -0.20075972E-03 0.54687714E-03 + 18 -0.11060095E+04 -0.17162149E-05 0.23703717E-02 + 19 -0.11060094E+04 0.10569621E-04 0.16129524E-03 + 20 -0.11060095E+04 -0.10756694E-04 0.18120056E-02 + 21 -0.11060094E+04 0.37968409E-05 0.19745034E-03 + 22 -0.11060095E+04 -0.37308862E-05 0.88235862E-04 + 23 -0.11060095E+04 -0.86511136E-07 0.10152653E-03 + 24 -0.11060095E+04 -0.20883363E-07 0.10349110E-03 + 25 -0.11060095E+04 -0.73523552E-08 0.46512398E-04 + 26 -0.11060095E+04 -0.19285835E-08 0.47526812E-04 + 27 -0.11060095E+04 0.11551265E-07 0.23176177E-04 + 28 -0.11060095E+04 -0.19645086E-08 0.10496640E-04 + 29 -0.11060095E+04 -0.79330675E-09 0.20439774E-05 + +Total Energy: -1106.0094536436 H -30096.0485 eV +Extrapolated to 0K: -1106.0173233213 H -30096.2626 eV +Total Mermin free energy: -1106.0251929990 H -30096.4768 eV +Force related energy: -1106.0251929990 H -30096.4768 eV + +Volume: 0.531665E+05 au^3 0.787846E+04 A^3 +Pressure: -0.107832E-04 au -0.317254E+09 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1060252E+03 H energy change -1.2127693E-03 H +gradient norm 2.5236324E-02 H/a0 max. gradient 7.1607938E-03 H/a0 +step length 2.2333638E-01 a0 max. step 1.6846038E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 50 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060095E+04 0.00000000E+00 0.28797043E-01 + 2 -0.11060094E+04 0.59842316E-04 0.41763511E+00 + 3 -0.11057157E+04 0.29369953E+00 0.84801289E-01 + 4 -0.11060006E+04 -0.28485616E+00 0.33677835E-01 + 5 -0.11060082E+04 -0.76103861E-02 0.19158730E+00 + 6 -0.11059399E+04 0.68280043E-01 0.27790995E-01 + 7 -0.11060097E+04 -0.69846493E-01 0.79683940E-01 + 8 -0.11060028E+04 0.68933793E-02 0.65657513E-01 + 9 -0.11060037E+04 -0.91303425E-03 0.12102325E-01 + 10 -0.11060104E+04 -0.66576448E-02 0.64651393E-01 + 11 -0.11060005E+04 0.99429063E-02 0.10164748E-01 + 12 -0.11060105E+04 -0.10034650E-01 0.12177836E-01 + 13 -0.11060104E+04 0.50858161E-04 0.13261667E-01 + 14 -0.11060105E+04 -0.44116010E-04 0.77117614E-02 + 15 -0.11060106E+04 -0.84851050E-04 0.19229265E-01 + 16 -0.11060099E+04 0.62759269E-03 0.62499482E-02 + 17 -0.11060106E+04 -0.63696946E-03 0.10454812E-01 + 18 -0.11060105E+04 0.64280940E-04 0.24977449E-02 + 19 -0.11060106E+04 -0.10314436E-03 0.15940393E-02 + 20 -0.11060106E+04 -0.50689425E-05 0.11516261E-02 + 21 -0.11060106E+04 -0.74497098E-06 0.59544866E-03 + 22 -0.11060106E+04 -0.99570593E-06 0.21501808E-03 + 23 -0.11060106E+04 -0.37860013E-06 0.90400190E-04 + 24 -0.11060106E+04 -0.26072030E-07 0.16132681E-03 + 25 -0.11060106E+04 -0.10943495E-08 0.93936777E-04 + 26 -0.11060106E+04 -0.23129360E-07 0.16636568E-04 + 27 -0.11060106E+04 -0.17420689E-07 0.11220648E-04 + 28 -0.11060106E+04 0.72739113E-08 0.10478470E-04 + 29 -0.11060106E+04 0.45613433E-08 0.19267186E-05 + +Total Energy: -1106.0106299016 H -30096.0805 eV +Extrapolated to 0K: -1106.0184996511 H -30096.2947 eV +Total Mermin free energy: -1106.0263694007 H -30096.5088 eV +Force related energy: -1106.0263694007 H -30096.5088 eV + +Volume: 0.531117E+05 au^3 0.787035E+04 A^3 +Pressure: -0.993101E-05 au -0.292180E+09 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1060264E+03 H energy change -1.1764017E-03 H +gradient norm 2.4606289E-02 H/a0 max. gradient 4.2823196E-03 H/a0 +step length 2.2934104E-01 a0 max. step 1.7017356E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 51 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060106E+04 0.00000000E+00 0.39481043E-01 + 2 -0.11060092E+04 0.14726256E-02 0.46999536E+00 + 3 -0.11055132E+04 0.49594094E+00 0.87678355E-01 + 4 -0.11059865E+04 -0.47332480E+00 0.33815149E-01 + 5 -0.11060091E+04 -0.22594160E-01 0.14705652E+00 + 6 -0.11059781E+04 0.31006793E-01 0.37649573E-01 + 7 -0.11060091E+04 -0.30970644E-01 0.72263631E-01 + 8 -0.11060051E+04 0.39661392E-02 0.12335811E+00 + 9 -0.11059754E+04 0.29706999E-01 0.68624780E-01 + 10 -0.11060072E+04 -0.31727376E-01 0.55700060E-01 + 11 -0.11060090E+04 -0.18559100E-02 0.27668175E-01 + 12 -0.11060110E+04 -0.19590545E-02 0.26642890E-01 + 13 -0.11060110E+04 -0.19483748E-04 0.32803280E-01 + 14 -0.11060106E+04 0.38653917E-03 0.12312210E-01 + 15 -0.11060118E+04 -0.11503578E-02 0.19218289E-01 + 16 -0.11060114E+04 0.35176993E-03 0.97267729E-03 + 17 -0.11060119E+04 -0.51380681E-03 0.10611674E-01 + 18 -0.11060118E+04 0.15447599E-03 0.33570486E-03 + 19 -0.11060119E+04 -0.15553800E-03 0.61689922E-03 + 20 -0.11060119E+04 0.17264142E-06 0.28153049E-02 + 21 -0.11060119E+04 0.78574124E-05 0.18325738E-03 + 22 -0.11060119E+04 -0.83220973E-05 0.81663612E-04 + 23 -0.11060119E+04 0.16707418E-07 0.77884032E-04 + 24 -0.11060119E+04 0.29021976E-08 0.48611817E-04 + 25 -0.11060119E+04 -0.38429334E-07 0.11836603E-03 + 26 -0.11060119E+04 -0.15428213E-07 0.35211231E-04 + 27 -0.11060119E+04 -0.42373358E-08 0.11617397E-04 + 28 -0.11060119E+04 0.15176965E-07 0.19803124E-04 + 29 -0.11060119E+04 0.26018370E-08 0.92248050E-05 + +Total Energy: -1106.0119150670 H -30096.1155 eV +Extrapolated to 0K: -1106.0197848280 H -30096.3296 eV +Total Mermin free energy: -1106.0276545890 H -30096.5438 eV +Force related energy: -1106.0276545890 H -30096.5438 eV + +Volume: 0.530562E+05 au^3 0.786211E+04 A^3 +Pressure: -0.936609E-05 au -0.275560E+09 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1060277E+03 H energy change -1.2851883E-03 H +gradient norm 2.5567142E-02 H/a0 max. gradient 3.7227476E-03 H/a0 +step length 2.5119204E-01 a0 max. step 1.8721030E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 52 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060119E+04 0.00000000E+00 0.44024271E-01 + 2 -0.11060091E+04 0.28345869E-02 0.47949475E+00 + 3 -0.11054354E+04 0.57370867E+00 0.79662241E-01 + 4 -0.11060057E+04 -0.57036317E+00 0.59954394E-01 + 5 -0.11060078E+04 -0.20598607E-02 0.18929337E+00 + 6 -0.11059436E+04 0.64237686E-01 0.88978845E-01 + 7 -0.11060025E+04 -0.58943081E-01 0.10919315E+00 + 8 -0.11060009E+04 0.16330372E-02 0.14888870E+00 + 9 -0.11059780E+04 0.22886811E-01 0.80384769E-01 + 10 -0.11060016E+04 -0.23628954E-01 0.79792381E-01 + 11 -0.11060036E+04 -0.20190283E-02 0.21479364E-01 + 12 -0.11060126E+04 -0.89704141E-02 0.34976509E-01 + 13 -0.11060117E+04 0.88824281E-03 0.16924828E-01 + 14 -0.11060129E+04 -0.12225046E-02 0.14649208E-01 + 15 -0.11060131E+04 -0.12119198E-03 0.24120451E-01 + 16 -0.11060125E+04 0.59598911E-03 0.11053584E-02 + 17 -0.11060134E+04 -0.90884382E-03 0.10774678E-01 + 18 -0.11060132E+04 0.14814102E-03 0.18383360E-02 + 19 -0.11060134E+04 -0.14328116E-03 0.10576688E-02 + 20 -0.11060134E+04 -0.45370914E-05 0.32067678E-02 + 21 -0.11060134E+04 0.85718902E-05 0.24700614E-03 + 22 -0.11060134E+04 -0.10430346E-04 0.14091632E-03 + 23 -0.11060134E+04 0.18373385E-07 0.37589260E-03 + 24 -0.11060134E+04 0.42759939E-06 0.13559749E-03 + 25 -0.11060134E+04 -0.33172364E-06 0.22194820E-03 + 26 -0.11060134E+04 -0.10434974E-06 0.11763579E-03 + 27 -0.11060134E+04 -0.27958549E-07 0.25084550E-04 + 28 -0.11060134E+04 0.39006181E-07 0.15411197E-04 + 29 -0.11060134E+04 -0.15822934E-08 0.51812240E-05 + +Total Energy: -1106.0133686208 H -30096.1550 eV +Extrapolated to 0K: -1106.0212383510 H -30096.3692 eV +Total Mermin free energy: -1106.0291080812 H -30096.5833 eV +Force related energy: -1106.0291080812 H -30096.5833 eV + +Volume: 0.530009E+05 au^3 0.785392E+04 A^3 +Pressure: -0.921062E-05 au -0.270986E+09 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1060291E+03 H energy change -1.4534922E-03 H +gradient norm 2.8011622E-02 H/a0 max. gradient 6.5293903E-03 H/a0 +step length 2.7634675E-01 a0 max. step 2.0920956E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 53 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060134E+04 0.00000000E+00 0.40375143E-01 + 2 -0.11060108E+04 0.26067676E-02 0.46679887E+00 + 3 -0.11053880E+04 0.62274999E+00 0.14049098E+00 + 4 -0.11059633E+04 -0.57531936E+00 0.37974800E-01 + 5 -0.11060120E+04 -0.48699190E-01 0.14389680E+00 + 6 -0.11059788E+04 0.33242776E-01 0.56639601E-01 + 7 -0.11060098E+04 -0.31000707E-01 0.15861998E+00 + 8 -0.11059873E+04 0.22458006E-01 0.11496624E+00 + 9 -0.11059914E+04 -0.40641675E-02 0.62818326E-01 + 10 -0.11060066E+04 -0.15169637E-01 0.47870359E-01 + 11 -0.11060119E+04 -0.53033064E-02 0.21473966E-01 + 12 -0.11060141E+04 -0.22041176E-02 0.23237898E-01 + 13 -0.11060138E+04 0.26888571E-03 0.10103259E-01 + 14 -0.11060147E+04 -0.85927189E-03 0.19767088E-01 + 15 -0.11060142E+04 0.41275843E-03 0.82892514E-02 + 16 -0.11060148E+04 -0.55578345E-03 0.29446317E-02 + 17 -0.11060148E+04 -0.44259948E-04 0.19706662E-02 + 18 -0.11060149E+04 -0.56221393E-05 0.33727640E-02 + 19 -0.11060148E+04 0.12824549E-04 0.87675299E-03 + 20 -0.11060149E+04 -0.19917632E-04 0.10775125E-02 + 21 -0.11060149E+04 0.76726064E-06 0.80609670E-03 + 22 -0.11060149E+04 -0.16965539E-05 0.13725388E-03 + 23 -0.11060149E+04 -0.37973723E-06 0.28535681E-03 + 24 -0.11060149E+04 0.22862810E-06 0.12685164E-03 + 25 -0.11060149E+04 -0.20938432E-06 0.18672385E-03 + 26 -0.11060149E+04 -0.11957150E-06 0.42567781E-04 + 27 -0.11060149E+04 0.13844101E-07 0.36225360E-04 + 28 -0.11060149E+04 0.37435711E-07 0.43656188E-05 + +Total Energy: -1106.0148633386 H -30096.1957 eV +Extrapolated to 0K: -1106.0227331400 H -30096.4099 eV +Total Mermin free energy: -1106.0306029415 H -30096.6240 eV +Force related energy: -1106.0306029415 H -30096.6240 eV + +Volume: 0.529451E+05 au^3 0.784566E+04 A^3 +Pressure: -0.951676E-05 au -0.279993E+09 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1060306E+03 H energy change -1.4948603E-03 H +gradient norm 2.8148301E-02 H/a0 max. gradient 8.6172482E-03 H/a0 +step length 2.8991192E-01 a0 max. step 2.2286998E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 54 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060149E+04 0.00000000E+00 0.24385438E-01 + 2 -0.11060139E+04 0.91347814E-03 0.38602476E+00 + 3 -0.11054105E+04 0.60344874E+00 0.38420449E-01 + 4 -0.11060119E+04 -0.60144021E+00 0.63703557E-01 + 5 -0.11060037E+04 0.82502383E-02 0.13221896E+00 + 6 -0.11059433E+04 0.60413339E-01 0.14955816E-01 + 7 -0.11060159E+04 -0.72618333E-01 0.16278209E+00 + 8 -0.11059750E+04 0.40912659E-01 0.21032045E-01 + 9 -0.11060156E+04 -0.40599900E-01 0.47757001E-01 + 10 -0.11060124E+04 0.31411976E-02 0.55591296E-01 + 11 -0.11060126E+04 -0.18225177E-03 0.35714051E-02 + 12 -0.11060162E+04 -0.35552331E-02 0.22644548E-01 + 13 -0.11060155E+04 0.70025862E-03 0.54396407E-02 + 14 -0.11060162E+04 -0.70137814E-03 0.10828144E-01 + 15 -0.11060160E+04 0.15196614E-03 0.20888928E-01 + 16 -0.11060155E+04 0.54477328E-03 0.29230623E-02 + 17 -0.11060162E+04 -0.71184382E-03 0.14456756E-02 + 18 -0.11060162E+04 -0.11895147E-04 0.43218628E-02 + 19 -0.11060162E+04 0.19606334E-04 0.11193664E-02 + 20 -0.11060162E+04 -0.22266486E-04 0.19145188E-02 + 21 -0.11060162E+04 0.87916419E-06 0.14324805E-02 + 22 -0.11060162E+04 -0.12927076E-05 0.27282111E-03 + 23 -0.11060162E+04 -0.20933649E-05 0.13607322E-03 + 24 -0.11060162E+04 -0.36208576E-06 0.17767014E-03 + 25 -0.11060162E+04 0.20047673E-06 0.26678038E-04 + 26 -0.11060162E+04 -0.18512901E-06 0.69752031E-05 + +Total Energy: -1106.0162132380 H -30096.2324 eV +Extrapolated to 0K: -1106.0240831853 H -30096.4466 eV +Total Mermin free energy: -1106.0319531327 H -30096.6607 eV +Force related energy: -1106.0319531327 H -30096.6607 eV + +Volume: 0.528874E+05 au^3 0.783710E+04 A^3 +Pressure: -0.990846E-05 au -0.291517E+09 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1060320E+03 H energy change -1.3501912E-03 H +gradient norm 2.4686563E-02 H/a0 max. gradient 5.7323802E-03 H/a0 +step length 2.8162390E-01 a0 max. step 2.1202618E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 55 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060162E+04 0.00000000E+00 0.26690374E-01 + 2 -0.11060158E+04 0.36709776E-03 0.38940681E+00 + 3 -0.11056191E+04 0.39678023E+00 0.84221869E-01 + 4 -0.11060053E+04 -0.38618897E+00 0.41959192E-01 + 5 -0.11060136E+04 -0.83318512E-02 0.14708250E+00 + 6 -0.11059691E+04 0.44447479E-01 0.31782184E-01 + 7 -0.11060164E+04 -0.47219842E-01 0.81766084E-01 + 8 -0.11060050E+04 0.11369326E-01 0.98581673E-01 + 9 -0.11060014E+04 0.35742631E-02 0.22399000E-01 + 10 -0.11060169E+04 -0.15435584E-01 0.27340163E-01 + 11 -0.11060162E+04 0.64714468E-03 0.68084437E-02 + 12 -0.11060173E+04 -0.11031436E-02 0.18126281E-01 + 13 -0.11060169E+04 0.40370499E-03 0.22155090E-01 + 14 -0.11060166E+04 0.34834300E-03 0.79081345E-02 + 15 -0.11060173E+04 -0.76033750E-03 0.11031761E-01 + 16 -0.11060170E+04 0.29990622E-03 0.45941216E-02 + 17 -0.11060173E+04 -0.32551481E-03 0.61597146E-02 + 18 -0.11060173E+04 0.11357142E-04 0.16780758E-02 + 19 -0.11060174E+04 -0.40481050E-04 0.13254167E-02 + 20 -0.11060174E+04 -0.51801590E-06 0.94370158E-03 + 21 -0.11060174E+04 -0.16401691E-05 0.73937636E-03 + 22 -0.11060174E+04 -0.13116733E-05 0.42568706E-03 + 23 -0.11060174E+04 -0.89012929E-07 0.24733217E-03 + 24 -0.11060174E+04 -0.43785167E-06 0.11432680E-03 + 25 -0.11060174E+04 0.54458496E-07 0.27672318E-04 + 26 -0.11060174E+04 -0.27418992E-07 0.28133901E-04 + 27 -0.11060174E+04 0.12574446E-07 0.34882007E-05 + +Total Energy: -1106.0173740899 H -30096.2640 eV +Extrapolated to 0K: -1106.0252442697 H -30096.4782 eV +Total Mermin free energy: -1106.0331144495 H -30096.6923 eV +Force related energy: -1106.0331144495 H -30096.6923 eV + +Volume: 0.528268E+05 au^3 0.782813E+04 A^3 +Pressure: -0.100676E-04 au -0.296200E+09 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1060331E+03 H energy change -1.1613167E-03 H +gradient norm 2.1784435E-02 H/a0 max. gradient 2.9931379E-03 H/a0 +step length 2.6129699E-01 a0 max. step 1.9541845E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 56 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060174E+04 0.00000000E+00 0.24074300E-01 + 2 -0.11060168E+04 0.60326104E-03 0.42240047E+00 + 3 -0.11055095E+04 0.50726721E+00 0.12553931E+00 + 4 -0.11059887E+04 -0.47922183E+00 0.15544983E-01 + 5 -0.11060179E+04 -0.29137812E-01 0.15089610E+00 + 6 -0.11059979E+04 0.19993029E-01 0.27975552E-01 + 7 -0.11060166E+04 -0.18744401E-01 0.83321141E-01 + 8 -0.11060060E+04 0.10581676E-01 0.83734122E-01 + 9 -0.11060076E+04 -0.16008148E-02 0.86244514E-02 + 10 -0.11060183E+04 -0.10667212E-01 0.38353612E-01 + 11 -0.11060168E+04 0.15309098E-02 0.44755453E-02 + 12 -0.11060184E+04 -0.16243960E-02 0.10020487E-01 + 13 -0.11060182E+04 0.19819490E-03 0.23327882E-01 + 14 -0.11060178E+04 0.36147675E-03 0.27789156E-02 + 15 -0.11060184E+04 -0.59249424E-03 0.11905478E-01 + 16 -0.11060181E+04 0.37556551E-03 0.28568777E-02 + 17 -0.11060184E+04 -0.37507026E-03 0.85383694E-02 + 18 -0.11060184E+04 0.74660755E-04 0.12161290E-02 + 19 -0.11060184E+04 -0.82893097E-04 0.30799814E-02 + 20 -0.11060184E+04 0.91118102E-05 0.84334945E-03 + 21 -0.11060184E+04 -0.10678435E-04 0.38047985E-03 + 22 -0.11060184E+04 -0.10082797E-05 0.43609879E-03 + 23 -0.11060184E+04 0.40085979E-07 0.26624165E-03 + 24 -0.11060184E+04 -0.30392448E-06 0.37974757E-04 + 25 -0.11060184E+04 -0.69344878E-07 0.26255218E-04 + 26 -0.11060184E+04 0.11714292E-08 0.27568294E-04 + 27 -0.11060184E+04 0.15113528E-08 0.53663127E-05 + +Total Energy: -1106.0184379444 H -30096.2930 eV +Extrapolated to 0K: -1106.0263083234 H -30096.5071 eV +Total Mermin free energy: -1106.0341787023 H -30096.7213 eV +Force related energy: -1106.0341787023 H -30096.7213 eV + +Volume: 0.527647E+05 au^3 0.781893E+04 A^3 +Pressure: -0.985869E-05 au -0.290052E+09 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1060342E+03 H energy change -1.0642529E-03 H +gradient norm 2.2377773E-02 H/a0 max. gradient 4.5023201E-03 H/a0 +step length 2.4326231E-01 a0 max. step 1.8086783E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 57 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060184E+04 0.00000000E+00 0.19792963E-01 + 2 -0.11060183E+04 0.18332699E-03 0.38078423E+00 + 3 -0.11055563E+04 0.46193264E+00 0.10196530E+00 + 4 -0.11059961E+04 -0.43982475E+00 0.17963249E-01 + 5 -0.11060188E+04 -0.22630660E-01 0.15263238E+00 + 6 -0.11059952E+04 0.23556916E-01 0.18582559E-01 + 7 -0.11060186E+04 -0.23335353E-01 0.11633152E+00 + 8 -0.11059917E+04 0.26874954E-01 0.59333865E-01 + 9 -0.11060138E+04 -0.22144579E-01 0.66318104E-02 + 10 -0.11060195E+04 -0.56402929E-02 0.37204669E-01 + 11 -0.11060159E+04 0.35407606E-02 0.48492477E-02 + 12 -0.11060195E+04 -0.35304917E-02 0.10576588E-01 + 13 -0.11060193E+04 0.15033830E-03 0.14385377E-01 + 14 -0.11060192E+04 0.78752668E-04 0.12183167E-02 + 15 -0.11060195E+04 -0.28990313E-03 0.28610084E-02 + 16 -0.11060195E+04 0.13814994E-04 0.22938409E-02 + 17 -0.11060195E+04 -0.38314909E-05 0.17655160E-02 + 18 -0.11060195E+04 -0.59609015E-05 0.68565690E-03 + 19 -0.11060195E+04 -0.53470794E-05 0.50059261E-03 + 20 -0.11060195E+04 -0.19056188E-07 0.87844316E-03 + 21 -0.11060195E+04 0.76013384E-06 0.10771352E-03 + 22 -0.11060195E+04 -0.10499382E-05 0.10293485E-03 + 23 -0.11060195E+04 -0.59378635E-07 0.18567807E-03 + 24 -0.11060195E+04 -0.10051508E-07 0.17647119E-03 + 25 -0.11060195E+04 0.50413519E-07 0.20948750E-04 + 26 -0.11060195E+04 -0.73230467E-07 0.15169696E-04 + 27 -0.11060195E+04 0.28439899E-08 0.99234374E-05 + +Total Energy: -1106.0195180156 H -30096.3224 eV +Extrapolated to 0K: -1106.0273885981 H -30096.5365 eV +Total Mermin free energy: -1106.0352591807 H -30096.7507 eV +Force related energy: -1106.0352591807 H -30096.7507 eV + +Volume: 0.527023E+05 au^3 0.780967E+04 A^3 +Pressure: -0.946378E-05 au -0.278434E+09 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1060353E+03 H energy change -1.0804783E-03 H +gradient norm 2.3962054E-02 H/a0 max. gradient 6.8182536E-03 H/a0 +step length 2.3627870E-01 a0 max. step 1.7435491E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 58 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060195E+04 0.00000000E+00 0.14847490E-01 + 2 -0.11060202E+04 -0.66493017E-03 0.24651016E+00 + 3 -0.11058529E+04 0.16731287E+00 0.61195021E-01 + 4 -0.11060087E+04 -0.15583971E+00 0.24217558E-01 + 5 -0.11060191E+04 -0.10418947E-01 0.14070121E+00 + 6 -0.11059783E+04 0.40782135E-01 0.12843452E-01 + 7 -0.11060204E+04 -0.42094048E-01 0.11603876E+00 + 8 -0.11059916E+04 0.28843607E-01 0.42540072E-01 + 9 -0.11060185E+04 -0.26870455E-01 0.10289916E-01 + 10 -0.11060205E+04 -0.20760394E-02 0.15400352E-01 + 11 -0.11060203E+04 0.28957313E-03 0.29995401E-02 + 12 -0.11060206E+04 -0.37169991E-03 0.22640941E-01 + 13 -0.11060200E+04 0.64451643E-03 0.95219530E-02 + 14 -0.11060205E+04 -0.50817192E-03 0.20530994E-02 + 15 -0.11060206E+04 -0.14615335E-03 0.12509451E-02 + 16 -0.11060206E+04 -0.23072507E-05 0.40078680E-02 + 17 -0.11060206E+04 0.17503378E-04 0.23363779E-02 + 18 -0.11060206E+04 -0.96425615E-05 0.58677199E-03 + 19 -0.11060206E+04 -0.99924982E-05 0.90209873E-03 + 20 -0.11060206E+04 0.11600996E-05 0.34308883E-03 + 21 -0.11060206E+04 -0.14200102E-05 0.11370367E-03 + 22 -0.11060206E+04 -0.13808653E-06 0.73629164E-04 + 23 -0.11060206E+04 -0.20199877E-07 0.75415988E-04 + 24 -0.11060206E+04 0.33371634E-08 0.26986098E-04 + 25 -0.11060206E+04 -0.22320137E-07 0.19686956E-04 + 26 -0.11060206E+04 -0.55320015E-09 0.94601573E-05 + +Total Energy: -1106.0206403333 H -30096.3529 eV +Extrapolated to 0K: -1106.0285110640 H -30096.5671 eV +Total Mermin free energy: -1106.0363817946 H -30096.7813 eV +Force related energy: -1106.0363817946 H -30096.7813 eV + +Volume: 0.526427E+05 au^3 0.780084E+04 A^3 +Pressure: -0.911655E-05 au -0.268218E+09 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1060364E+03 H energy change -1.1226140E-03 H +gradient norm 2.3889749E-02 H/a0 max. gradient 5.7391491E-03 H/a0 +step length 2.3497432E-01 a0 max. step 1.7204696E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 59 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060206E+04 0.00000000E+00 0.14709718E-01 + 2 -0.11060212E+04 -0.53134585E-03 0.32817562E+00 + 3 -0.11057607E+04 0.26042353E+00 0.48691923E-01 + 4 -0.11060168E+04 -0.25609603E+00 0.36103702E-01 + 5 -0.11060191E+04 -0.22162285E-02 0.13592901E+00 + 6 -0.11059960E+04 0.23104950E-01 0.25774555E-01 + 7 -0.11060203E+04 -0.24351123E-01 0.10111208E+00 + 8 -0.11060056E+04 0.14666883E-01 0.19370997E-01 + 9 -0.11060212E+04 -0.15598355E-01 0.11413035E-01 + 10 -0.11060215E+04 -0.29988013E-03 0.50288755E-01 + 11 -0.11060184E+04 0.31225314E-02 0.92450423E-02 + 12 -0.11060215E+04 -0.31046684E-02 0.44121714E-02 + 13 -0.11060217E+04 -0.19554021E-03 0.52637173E-02 + 14 -0.11060217E+04 -0.68642521E-07 0.27365814E-02 + 15 -0.11060218E+04 -0.36763278E-04 0.34196983E-02 + 16 -0.11060217E+04 0.23117754E-04 0.15701842E-02 + 17 -0.11060218E+04 -0.25737185E-04 0.75202109E-03 + 18 -0.11060218E+04 -0.21674582E-05 0.19883733E-02 + 19 -0.11060218E+04 0.44798292E-05 0.17708269E-03 + 20 -0.11060218E+04 -0.48753579E-05 0.18533169E-02 + 21 -0.11060218E+04 0.42148365E-05 0.15409656E-03 + 22 -0.11060218E+04 -0.41719172E-05 0.66691246E-04 + 23 -0.11060218E+04 -0.11253201E-06 0.81314237E-04 + 24 -0.11060218E+04 0.45900833E-07 0.50707914E-04 + 25 -0.11060218E+04 -0.52181349E-07 0.30203932E-04 + 26 -0.11060218E+04 0.24673227E-07 0.17950443E-04 + 27 -0.11060218E+04 -0.19429535E-07 0.10016932E-04 + 28 -0.11060218E+04 0.95737960E-08 0.29975354E-05 + +Total Energy: -1106.0217576897 H -30096.3833 eV +Extrapolated to 0K: -1106.0296285729 H -30096.5975 eV +Total Mermin free energy: -1106.0374994561 H -30096.8117 eV +Force related energy: -1106.0374994561 H -30096.8117 eV + +Volume: 0.525893E+05 au^3 0.779293E+04 A^3 +Pressure: -0.911251E-05 au -0.268099E+09 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1060375E+03 H energy change -1.1176615E-03 H +gradient norm 2.2681517E-02 H/a0 max. gradient 2.9676220E-03 H/a0 +step length 2.3548317E-01 a0 max. step 1.7183875E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 60 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060218E+04 0.00000000E+00 0.28422780E-01 + 2 -0.11060208E+04 0.93749988E-03 0.44425395E+00 + 3 -0.11054680E+04 0.55286034E+00 0.75919401E-01 + 4 -0.11060066E+04 -0.53861175E+00 0.18907875E-01 + 5 -0.11060221E+04 -0.15506805E-01 0.16424992E+00 + 6 -0.11059467E+04 0.75371729E-01 0.29071306E-01 + 7 -0.11060211E+04 -0.74362855E-01 0.54038717E-01 + 8 -0.11060178E+04 0.32921695E-02 0.30917097E-01 + 9 -0.11060211E+04 -0.33254437E-02 0.23497772E-01 + 10 -0.11060216E+04 -0.46811653E-03 0.60402960E-01 + 11 -0.11060189E+04 0.27200616E-02 0.18512092E-01 + 12 -0.11060224E+04 -0.35354019E-02 0.15285890E-01 + 13 -0.11060225E+04 -0.70333789E-04 0.78042799E-02 + 14 -0.11060227E+04 -0.23714280E-03 0.12415195E-01 + 15 -0.11060227E+04 0.73191770E-05 0.31872156E-02 + 16 -0.11060228E+04 -0.11989823E-03 0.66933627E-02 + 17 -0.11060228E+04 0.48138747E-04 0.21575490E-02 + 18 -0.11060228E+04 -0.61358563E-04 0.13367200E-02 + 19 -0.11060228E+04 -0.43930045E-05 0.10521843E-02 + 20 -0.11060228E+04 -0.26113398E-05 0.49279299E-03 + 21 -0.11060228E+04 -0.11296763E-05 0.12452786E-02 + 22 -0.11060228E+04 0.17089264E-05 0.15202221E-03 + 23 -0.11060228E+04 -0.18881415E-05 0.24214889E-03 + 24 -0.11060228E+04 -0.11538600E-06 0.14138219E-03 + 25 -0.11060228E+04 0.13546583E-06 0.40350346E-04 + 26 -0.11060228E+04 -0.13511999E-06 0.18981562E-04 + 27 -0.11060228E+04 0.12368218E-07 0.93922214E-05 + +Total Energy: -1106.0228279639 H -30096.4124 eV +Extrapolated to 0K: -1106.0306989696 H -30096.6266 eV +Total Mermin free energy: -1106.0385699753 H -30096.8408 eV +Force related energy: -1106.0385699753 H -30096.8408 eV + +Volume: 0.525423E+05 au^3 0.778597E+04 A^3 +Pressure: -0.947460E-05 au -0.278752E+09 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1060386E+03 H energy change -1.0705192E-03 H +gradient norm 2.2391291E-02 H/a0 max. gradient 3.4445601E-03 H/a0 +step length 2.3546329E-01 a0 max. step 1.7367526E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 61 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060228E+04 0.00000000E+00 0.35633424E-01 + 2 -0.11060208E+04 0.20290904E-02 0.46371818E+00 + 3 -0.11053936E+04 0.62719105E+00 0.10216123E+00 + 4 -0.11059879E+04 -0.59432479E+00 0.12697326E-01 + 5 -0.11060236E+04 -0.35645002E-01 0.17084409E+00 + 6 -0.11059600E+04 0.63613913E-01 0.39596299E-01 + 7 -0.11060192E+04 -0.59221744E-01 0.40063435E-01 + 8 -0.11060207E+04 -0.15275962E-02 0.49122652E-01 + 9 -0.11060186E+04 0.21515325E-02 0.49948868E-01 + 10 -0.11060194E+04 -0.87762866E-03 0.42239687E-01 + 11 -0.11060214E+04 -0.19807523E-02 0.30989657E-01 + 12 -0.11060219E+04 -0.51268087E-03 0.37232331E-01 + 13 -0.11060218E+04 0.87744103E-04 0.42013060E-02 + 14 -0.11060238E+04 -0.19709067E-02 0.10488504E-01 + 15 -0.11060237E+04 0.10528295E-03 0.20534258E-02 + 16 -0.11060238E+04 -0.12422439E-03 0.28090969E-02 + 17 -0.11060238E+04 -0.97471593E-06 0.96284915E-03 + 18 -0.11060238E+04 -0.10400229E-04 0.44751705E-02 + 19 -0.11060238E+04 0.24920394E-04 0.30114318E-03 + 20 -0.11060238E+04 -0.25696089E-04 0.95647174E-03 + 21 -0.11060238E+04 0.69485600E-06 0.62790460E-03 + 22 -0.11060238E+04 -0.47446747E-07 0.13921645E-03 + 23 -0.11060238E+04 -0.60279217E-06 0.19569924E-03 + 24 -0.11060238E+04 -0.11021848E-06 0.65564985E-04 + 25 -0.11060238E+04 0.63028665E-07 0.31794246E-04 + 26 -0.11060238E+04 -0.52486939E-07 0.17678200E-04 + 27 -0.11060238E+04 0.16625336E-07 0.16299214E-04 + 28 -0.11060238E+04 -0.11718839E-08 0.96669502E-05 + +Total Energy: -1106.0238468814 H -30096.4402 eV +Extrapolated to 0K: -1106.0317180628 H -30096.6543 eV +Total Mermin free energy: -1106.0395892442 H -30096.8685 eV +Force related energy: -1106.0395892442 H -30096.8685 eV + +Volume: 0.524982E+05 au^3 0.777943E+04 A^3 +Pressure: -0.999792E-05 au -0.294149E+09 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1060396E+03 H energy change -1.0192690E-03 H +gradient norm 2.2853755E-02 H/a0 max. gradient 5.7812930E-03 H/a0 +step length 2.3568136E-01 a0 max. step 1.7768428E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 62 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060238E+04 0.00000000E+00 0.27547941E-01 + 2 -0.11060232E+04 0.69141768E-03 0.43734427E+00 + 3 -0.11055333E+04 0.48989600E+00 0.82412813E-01 + 4 -0.11060084E+04 -0.47513789E+00 0.12647745E-01 + 5 -0.11060243E+04 -0.15940241E-01 0.58328330E-01 + 6 -0.11060198E+04 0.45850134E-02 0.26287468E-01 + 7 -0.11060229E+04 -0.31594680E-02 0.14508292E+00 + 8 -0.11060083E+04 0.14630078E-01 0.10195962E-01 + 9 -0.11060247E+04 -0.16422857E-01 0.22686079E-01 + 10 -0.11060240E+04 0.68230139E-03 0.22677669E-01 + 11 -0.11060241E+04 -0.50524144E-04 0.85657488E-02 + 12 -0.11060247E+04 -0.66729023E-03 0.97836959E-02 + 13 -0.11060246E+04 0.11119806E-03 0.45598174E-02 + 14 -0.11060248E+04 -0.20198807E-03 0.55966180E-02 + 15 -0.11060248E+04 0.97232946E-05 0.31807104E-02 + 16 -0.11060248E+04 -0.11237393E-04 0.39834339E-02 + 17 -0.11060248E+04 -0.42914401E-05 0.14889539E-02 + 18 -0.11060249E+04 -0.16320849E-04 0.25817484E-02 + 19 -0.11060248E+04 0.94026657E-05 0.31972231E-03 + 20 -0.11060249E+04 -0.11375746E-04 0.16210510E-02 + 21 -0.11060249E+04 0.31232262E-05 0.60201167E-03 + 22 -0.11060249E+04 -0.31423215E-05 0.12022919E-03 + 23 -0.11060249E+04 -0.35017706E-06 0.29682763E-04 + 24 -0.11060249E+04 0.35861376E-08 0.78027697E-04 + 25 -0.11060249E+04 0.43048885E-07 0.37038692E-04 + 26 -0.11060249E+04 -0.61443188E-07 0.21973923E-04 + 27 -0.11060249E+04 0.27487204E-07 0.17634446E-04 + 28 -0.11060249E+04 -0.64803771E-08 0.10559842E-04 + 29 -0.11060249E+04 -0.49199116E-08 0.44942997E-05 + +Total Energy: -1106.0248556006 H -30096.4676 eV +Extrapolated to 0K: -1106.0327269464 H -30096.6818 eV +Total Mermin free energy: -1106.0405982921 H -30096.8960 eV +Force related energy: -1106.0405982921 H -30096.8960 eV + +Volume: 0.524513E+05 au^3 0.777249E+04 A^3 +Pressure: -0.103036E-04 au -0.303143E+09 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1060406E+03 H energy change -1.0090479E-03 H +gradient norm 2.2795713E-02 H/a0 max. gradient 5.1969419E-03 H/a0 +step length 2.4179322E-01 a0 max. step 1.8504064E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 63 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060249E+04 0.00000000E+00 0.18220000E-01 + 2 -0.11060252E+04 -0.38475592E-03 0.30295562E+00 + 3 -0.11058042E+04 0.22102308E+00 0.63710824E-01 + 4 -0.11060132E+04 -0.20901667E+00 0.25584299E-01 + 5 -0.11060245E+04 -0.11315676E-01 0.13507575E+00 + 6 -0.11059897E+04 0.34892354E-01 0.14034908E-01 + 7 -0.11060258E+04 -0.36133778E-01 0.12956564E+00 + 8 -0.11059988E+04 0.27008144E-01 0.39974280E-01 + 9 -0.11060217E+04 -0.22901410E-01 0.10096054E-01 + 10 -0.11060258E+04 -0.40712067E-02 0.36772106E-01 + 11 -0.11060240E+04 0.17055508E-02 0.29771739E-02 + 12 -0.11060259E+04 -0.18754145E-02 0.10981326E-01 + 13 -0.11060257E+04 0.24739431E-03 0.11938792E-01 + 14 -0.11060257E+04 -0.55617119E-04 0.80613405E-03 + 15 -0.11060259E+04 -0.20339582E-03 0.73467664E-02 + 16 -0.11060258E+04 0.13727863E-03 0.36070854E-03 + 17 -0.11060259E+04 -0.13811996E-03 0.30251232E-02 + 18 -0.11060259E+04 0.15278696E-04 0.26305666E-03 + 19 -0.11060259E+04 -0.15537081E-04 0.11096801E-03 + 20 -0.11060259E+04 -0.68114787E-07 0.22922984E-02 + 21 -0.11060259E+04 0.67539386E-05 0.15748822E-03 + 22 -0.11060259E+04 -0.68109168E-05 0.10578014E-03 + 23 -0.11060259E+04 0.59506192E-07 0.14164695E-03 + 24 -0.11060259E+04 -0.69773023E-07 0.19712859E-03 + 25 -0.11060259E+04 0.14396028E-06 0.72539966E-04 + 26 -0.11060259E+04 -0.13218755E-06 0.46188359E-04 + 27 -0.11060259E+04 0.42873125E-07 0.78709328E-05 + +Total Energy: -1106.0259382013 H -30096.4971 eV +Extrapolated to 0K: -1106.0338097774 H -30096.7113 eV +Total Mermin free energy: -1106.0416813534 H -30096.9255 eV +Force related energy: -1106.0416813534 H -30096.9255 eV + +Volume: 0.523973E+05 au^3 0.776448E+04 A^3 +Pressure: -0.101052E-04 au -0.297306E+09 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1060417E+03 H energy change -1.0830613E-03 H +gradient norm 2.2799923E-02 H/a0 max. gradient 2.8361688E-03 H/a0 +step length 2.5787467E-01 a0 max. step 1.9746952E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 64 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060259E+04 0.00000000E+00 0.26588862E-01 + 2 -0.11060254E+04 0.50556382E-03 0.40191310E+00 + 3 -0.11055066E+04 0.51880487E+00 0.13638661E+00 + 4 -0.11059879E+04 -0.48127927E+00 0.26325248E-01 + 5 -0.11060258E+04 -0.37868990E-01 0.13760409E+00 + 6 -0.11060023E+04 0.23457773E-01 0.30878564E-01 + 7 -0.11060257E+04 -0.23354825E-01 0.85967536E-01 + 8 -0.11060145E+04 0.11196507E-01 0.10992825E+00 + 9 -0.11060155E+04 -0.10456983E-02 0.93637604E-02 + 10 -0.11060270E+04 -0.11513640E-01 0.32753142E-01 + 11 -0.11060248E+04 0.22223250E-02 0.71494761E-02 + 12 -0.11060271E+04 -0.22515336E-02 0.79177286E-02 + 13 -0.11060271E+04 -0.17326446E-04 0.14149285E-01 + 14 -0.11060268E+04 0.32028051E-03 0.16056259E-02 + 15 -0.11060272E+04 -0.40239940E-03 0.97764928E-02 + 16 -0.11060270E+04 0.17480287E-03 0.29545805E-02 + 17 -0.11060272E+04 -0.16711035E-03 0.65053506E-02 + 18 -0.11060271E+04 0.55160451E-04 0.15323550E-02 + 19 -0.11060272E+04 -0.63830007E-04 0.16943133E-02 + 20 -0.11060272E+04 -0.60157049E-06 0.10538532E-02 + 21 -0.11060272E+04 -0.14117841E-05 0.11705854E-02 + 22 -0.11060272E+04 -0.47587719E-07 0.33702182E-03 + 23 -0.11060272E+04 -0.15184237E-05 0.14578093E-03 + 24 -0.11060272E+04 -0.19026993E-06 0.13028641E-03 + 25 -0.11060272E+04 0.95523092E-07 0.50048409E-04 + 26 -0.11060272E+04 -0.60024149E-07 0.44883104E-04 + 27 -0.11060272E+04 0.37912287E-08 0.29904879E-04 + 28 -0.11060272E+04 -0.25179361E-08 0.10161212E-04 + 29 -0.11060272E+04 -0.47525646E-08 0.22031204E-05 + +Total Energy: -1106.0271692866 H -30096.5306 eV +Extrapolated to 0K: -1106.0350410583 H -30096.7448 eV +Total Mermin free energy: -1106.0429128301 H -30096.9590 eV +Force related energy: -1106.0429128301 H -30096.9590 eV + +Volume: 0.523342E+05 au^3 0.775513E+04 A^3 +Pressure: -0.923684E-05 au -0.271757E+09 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1060429E+03 H energy change -1.2314767E-03 H +gradient norm 2.4331711E-02 H/a0 max. gradient 3.3466593E-03 H/a0 +step length 2.8225273E-01 a0 max. step 2.1480730E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 65 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060272E+04 0.00000000E+00 0.40562115E-01 + 2 -0.11060238E+04 0.33516902E-02 0.48215365E+00 + 3 -0.11051031E+04 0.92071393E+00 0.13873198E+00 + 4 -0.11059544E+04 -0.85133229E+00 0.22233360E-01 + 5 -0.11060276E+04 -0.73162246E-01 0.12686762E+00 + 6 -0.11059891E+04 0.38485918E-01 0.34699470E-01 + 7 -0.11060263E+04 -0.37185402E-01 0.17503021E+00 + 8 -0.11059766E+04 0.49710415E-01 0.70574537E-01 + 9 -0.11060181E+04 -0.41509608E-01 0.66518623E-01 + 10 -0.11060212E+04 -0.30686778E-02 0.53609965E-01 + 11 -0.11060244E+04 -0.31941363E-02 0.28748733E-01 + 12 -0.11060270E+04 -0.26114892E-02 0.31827749E-01 + 13 -0.11060268E+04 0.20892774E-03 0.17526713E-01 + 14 -0.11060283E+04 -0.15710972E-02 0.77161565E-02 + 15 -0.11060285E+04 -0.15821184E-03 0.40325358E-02 + 16 -0.11060285E+04 -0.53633455E-04 0.68712246E-02 + 17 -0.11060285E+04 0.53216416E-04 0.60919812E-02 + 18 -0.11060285E+04 -0.49906733E-04 0.30871282E-02 + 19 -0.11060286E+04 -0.27644655E-04 0.93484795E-03 + 20 -0.11060286E+04 -0.66423838E-05 0.19457801E-02 + 21 -0.11060286E+04 0.52541161E-05 0.16009510E-02 + 22 -0.11060286E+04 -0.57286707E-06 0.22669728E-03 + 23 -0.11060286E+04 -0.59192141E-05 0.29155794E-03 + 24 -0.11060286E+04 0.91699121E-07 0.12393672E-03 + 25 -0.11060286E+04 -0.77518280E-07 0.17751627E-03 + 26 -0.11060286E+04 0.83222176E-07 0.53006218E-04 + 27 -0.11060286E+04 -0.10501867E-06 0.42714188E-04 + 28 -0.11060286E+04 -0.33217020E-08 0.10685542E-04 + 29 -0.11060286E+04 -0.46293280E-09 0.14826245E-04 + 30 -0.11060286E+04 0.51782081E-08 0.28375230E-05 + +Total Energy: -1106.0285774302 H -30096.5689 eV +Extrapolated to 0K: -1106.0364493838 H -30096.7831 eV +Total Mermin free energy: -1106.0443213375 H -30096.9973 eV +Force related energy: -1106.0443213375 H -30096.9973 eV + +Volume: 0.522632E+05 au^3 0.774461E+04 A^3 +Pressure: -0.778206E-05 au -0.228956E+09 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1060443E+03 H energy change -1.4085074E-03 H +gradient norm 2.6766283E-02 H/a0 max. gradient 6.3111185E-03 H/a0 +step length 3.0994834E-01 a0 max. step 2.3476287E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 66 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060286E+04 0.00000000E+00 0.52741565E-01 + 2 -0.11060229E+04 0.57169154E-02 0.49315268E+00 + 3 -0.11049884E+04 0.10344635E+01 0.23518890E+00 + 4 -0.11058727E+04 -0.88426397E+00 0.25188562E-01 + 5 -0.11060284E+04 -0.15570747E+00 0.17403542E+00 + 6 -0.11059393E+04 0.89021001E-01 0.93955996E-01 + 7 -0.11060194E+04 -0.80011224E-01 0.14786541E+00 + 8 -0.11060079E+04 0.11432534E-01 0.17537720E+00 + 9 -0.11059898E+04 0.18150633E-01 0.10801406E+00 + 10 -0.11060033E+04 -0.13508281E-01 0.56183077E-01 + 11 -0.11060262E+04 -0.22868815E-01 0.36905361E-01 + 12 -0.11060275E+04 -0.13838245E-02 0.54104802E-01 + 13 -0.11060253E+04 0.22753959E-02 0.96104149E-02 + 14 -0.11060300E+04 -0.46914017E-02 0.12332767E-01 + 15 -0.11060299E+04 0.48536644E-04 0.71663859E-02 + 16 -0.11060301E+04 -0.20141188E-03 0.58442710E-02 + 17 -0.11060301E+04 0.17101820E-06 0.67861707E-02 + 18 -0.11060300E+04 0.61922871E-04 0.86622777E-02 + 19 -0.11060300E+04 0.10361368E-04 0.67194288E-02 + 20 -0.11060301E+04 -0.29148339E-04 0.15227348E-02 + 21 -0.11060301E+04 -0.76278155E-04 0.13463191E-02 + 22 -0.11060301E+04 0.48765969E-07 0.75436950E-03 + 23 -0.11060301E+04 -0.32266853E-05 0.97806143E-04 + 24 -0.11060301E+04 -0.99712634E-06 0.17357602E-03 + 25 -0.11060301E+04 0.43740556E-07 0.15227510E-03 + 26 -0.11060301E+04 0.54601742E-07 0.37261770E-04 + 27 -0.11060301E+04 -0.63400194E-07 0.11519291E-03 + 28 -0.11060301E+04 -0.18998207E-07 0.53667999E-04 + 29 -0.11060301E+04 0.25229383E-07 0.75030257E-05 + +Total Energy: -1106.0301424073 H -30096.6115 eV +Extrapolated to 0K: -1106.0380144003 H -30096.8257 eV +Total Mermin free energy: -1106.0458863934 H -30097.0399 eV +Force related energy: -1106.0458863934 H -30097.0399 eV + +Volume: 0.521883E+05 au^3 0.773352E+04 A^3 +Pressure: -0.606644E-05 au -0.178481E+09 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1060459E+03 H energy change -1.5650559E-03 H +gradient norm 2.7772411E-02 H/a0 max. gradient 6.8864960E-03 H/a0 +step length 3.3745991E-01 a0 max. step 2.5505921E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 67 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060301E+04 0.00000000E+00 0.44677985E-01 + 2 -0.11060266E+04 0.35439832E-02 0.48839252E+00 + 3 -0.11051406E+04 0.88604032E+00 0.17193477E+00 + 4 -0.11059195E+04 -0.77895793E+00 0.18976355E-01 + 5 -0.11060310E+04 -0.11145649E+00 0.15640274E+00 + 6 -0.11059346E+04 0.96372391E-01 0.52489904E-01 + 7 -0.11060272E+04 -0.92560172E-01 0.16480072E+00 + 8 -0.11059621E+04 0.65047494E-01 0.95665296E-01 + 9 -0.11060168E+04 -0.54722175E-01 0.78531035E-01 + 10 -0.11060224E+04 -0.55736801E-02 0.52839409E-01 + 11 -0.11060268E+04 -0.44115741E-02 0.35285836E-01 + 12 -0.11060293E+04 -0.24711119E-02 0.40523516E-01 + 13 -0.11060290E+04 0.29875478E-03 0.15919143E-01 + 14 -0.11060314E+04 -0.24503117E-02 0.11967022E-01 + 15 -0.11060316E+04 -0.14866258E-03 0.39592536E-02 + 16 -0.11060318E+04 -0.18162862E-03 0.17709504E-01 + 17 -0.11060316E+04 0.21159473E-03 0.33714773E-02 + 18 -0.11060318E+04 -0.21377015E-03 0.54325548E-02 + 19 -0.11060317E+04 0.48907609E-04 0.13698687E-02 + 20 -0.11060318E+04 -0.63155736E-04 0.13915453E-02 + 21 -0.11060318E+04 0.52153018E-06 0.13449183E-02 + 22 -0.11060318E+04 0.91186575E-06 0.12395807E-03 + 23 -0.11060318E+04 -0.41007756E-05 0.53256705E-03 + 24 -0.11060318E+04 0.42786314E-06 0.97310667E-04 + 25 -0.11060318E+04 -0.46513196E-06 0.10564269E-03 + 26 -0.11060318E+04 0.61316086E-07 0.30868321E-04 + 27 -0.11060318E+04 -0.47179356E-07 0.79265096E-04 + 28 -0.11060318E+04 -0.22034556E-07 0.14814827E-04 + 29 -0.11060318E+04 0.57125362E-08 0.26585635E-05 + +Total Energy: -1106.0317923276 H -30096.6564 eV +Extrapolated to 0K: -1106.0396642885 H -30096.8706 eV +Total Mermin free energy: -1106.0475362494 H -30097.0848 eV +Force related energy: -1106.0475362494 H -30097.0848 eV + +Volume: 0.521143E+05 au^3 0.772254E+04 A^3 +Pressure: -0.459346E-05 au -0.135144E+09 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1060475E+03 H energy change -1.6498561E-03 H +gradient norm 2.6868334E-02 H/a0 max. gradient 4.0447682E-03 H/a0 +step length 3.6225648E-01 a0 max. step 2.7358241E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 68 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060318E+04 0.00000000E+00 0.29945273E-01 + 2 -0.11060315E+04 0.28557154E-03 0.41648272E+00 + 3 -0.11055521E+04 0.47936897E+00 0.12704109E+00 + 4 -0.11059943E+04 -0.44215571E+00 0.34472519E-01 + 5 -0.11060313E+04 -0.36965023E-01 0.21825330E+00 + 6 -0.11059726E+04 0.58640104E-01 0.33399611E-01 + 7 -0.11060317E+04 -0.59083695E-01 0.12142409E+00 + 8 -0.11060036E+04 0.28082228E-01 0.12679820E+00 + 9 -0.11060067E+04 -0.31065813E-02 0.15102065E-01 + 10 -0.11060330E+04 -0.26304718E-01 0.50275377E-01 + 11 -0.11060309E+04 0.20959041E-02 0.99041965E-02 + 12 -0.11060333E+04 -0.24010639E-02 0.12087886E-01 + 13 -0.11060333E+04 0.57046049E-04 0.19137859E-01 + 14 -0.11060330E+04 0.28144802E-03 0.92865145E-02 + 15 -0.11060334E+04 -0.37001730E-03 0.18231513E-01 + 16 -0.11060329E+04 0.42633318E-03 0.87819003E-02 + 17 -0.11060333E+04 -0.39693411E-03 0.14635175E-01 + 18 -0.11060332E+04 0.90689300E-04 0.26532595E-02 + 19 -0.11060335E+04 -0.20486831E-03 0.50204729E-02 + 20 -0.11060334E+04 0.20639970E-04 0.51407303E-03 + 21 -0.11060335E+04 -0.29809839E-04 0.11549488E-02 + 22 -0.11060335E+04 0.17574689E-05 0.41342168E-03 + 23 -0.11060335E+04 -0.17215702E-05 0.15533061E-03 + 24 -0.11060335E+04 -0.29188141E-06 0.15233021E-03 + 25 -0.11060335E+04 0.20960442E-07 0.10507890E-03 + 26 -0.11060335E+04 -0.13847284E-07 0.81248862E-04 + 27 -0.11060335E+04 -0.15499609E-07 0.26557034E-04 + 28 -0.11060335E+04 -0.22624363E-07 0.12994048E-04 + 29 -0.11060335E+04 -0.28983322E-08 0.38926636E-05 + +Total Energy: -1106.0334621015 H -30096.7018 eV +Extrapolated to 0K: -1106.0413340060 H -30096.9160 eV +Total Mermin free energy: -1106.0492059104 H -30097.1302 eV +Force related energy: -1106.0492059104 H -30097.1302 eV + +Volume: 0.520442E+05 au^3 0.771216E+04 A^3 +Pressure: -0.371478E-05 au -0.109293E+09 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1060492E+03 H energy change -1.6696610E-03 H +gradient norm 2.6126497E-02 H/a0 max. gradient 3.7703604E-03 H/a0 +step length 3.8303553E-01 a0 max. step 2.8854614E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 69 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060335E+04 0.00000000E+00 0.25386857E-01 + 2 -0.11060336E+04 -0.10289521E-03 0.40163089E+00 + 3 -0.11056137E+04 0.41982503E+00 0.10603304E+00 + 4 -0.11060126E+04 -0.39886803E+00 0.45623365E-01 + 5 -0.11060314E+04 -0.18760288E-01 0.22010015E+00 + 6 -0.11059884E+04 0.42987509E-01 0.30422214E-01 + 7 -0.11060338E+04 -0.45394200E-01 0.11185579E+00 + 8 -0.11059985E+04 0.35304521E-01 0.11113664E+00 + 9 -0.11060108E+04 -0.12333351E-01 0.12030125E-01 + 10 -0.11060348E+04 -0.24005423E-01 0.41878845E-01 + 11 -0.11060330E+04 0.17602399E-02 0.10298507E-01 + 12 -0.11060349E+04 -0.18808359E-02 0.11590735E-01 + 13 -0.11060349E+04 0.76211703E-04 0.27188850E-01 + 14 -0.11060341E+04 0.71467110E-03 0.42331616E-02 + 15 -0.11060351E+04 -0.93794816E-03 0.18450755E-01 + 16 -0.11060345E+04 0.58564760E-03 0.52552405E-02 + 17 -0.11060351E+04 -0.58176783E-03 0.10760743E-01 + 18 -0.11060349E+04 0.12931103E-03 0.27538379E-02 + 19 -0.11060351E+04 -0.15115737E-03 0.24022459E-02 + 20 -0.11060351E+04 -0.24047365E-05 0.17228821E-02 + 21 -0.11060351E+04 -0.55092073E-05 0.14120509E-02 + 22 -0.11060351E+04 -0.10774702E-05 0.95773106E-03 + 23 -0.11060351E+04 -0.96371309E-06 0.16467324E-03 + 24 -0.11060351E+04 -0.16753456E-05 0.16273718E-03 + 25 -0.11060351E+04 0.83962505E-07 0.74198813E-04 + 26 -0.11060351E+04 -0.84060957E-07 0.39079098E-04 + 27 -0.11060351E+04 0.57891612E-08 0.31508913E-04 + 28 -0.11060351E+04 -0.11646534E-07 0.66137023E-05 + +Total Energy: -1106.0351064942 H -30096.7466 eV +Extrapolated to 0K: -1106.0429785287 H -30096.9608 eV +Total Mermin free energy: -1106.0508505632 H -30097.1750 eV +Force related energy: -1106.0508505632 H -30097.1750 eV + +Volume: 0.519779E+05 au^3 0.770233E+04 A^3 +Pressure: -0.343821E-05 au -0.101156E+09 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1060509E+03 H energy change -1.6446528E-03 H +gradient norm 2.6469254E-02 H/a0 max. gradient 4.9898222E-03 H/a0 +step length 3.9861842E-01 a0 max. step 2.9783423E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 70 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060351E+04 0.00000000E+00 0.37990982E-01 + 2 -0.11060329E+04 0.22488512E-02 0.46801139E+00 + 3 -0.11052729E+04 0.75993826E+00 0.12120500E+00 + 4 -0.11059913E+04 -0.71834954E+00 0.22946172E-01 + 5 -0.11060357E+04 -0.44456333E-01 0.19628066E+00 + 6 -0.11059479E+04 0.87859264E-01 0.62556520E-01 + 7 -0.11060296E+04 -0.81688298E-01 0.10641633E+00 + 8 -0.11060132E+04 0.16342867E-01 0.82324528E-01 + 9 -0.11060276E+04 -0.14392534E-01 0.60328502E-01 + 10 -0.11060301E+04 -0.25387360E-02 0.39100403E-01 + 11 -0.11060341E+04 -0.39368663E-02 0.29149519E-01 + 12 -0.11060348E+04 -0.71244862E-03 0.42230643E-01 + 13 -0.11060333E+04 0.15050714E-02 0.13862877E-01 + 14 -0.11060365E+04 -0.31714663E-02 0.19050500E-01 + 15 -0.11060364E+04 0.51724581E-04 0.24793652E-02 + 16 -0.11060367E+04 -0.28227606E-03 0.18893679E-01 + 17 -0.11060363E+04 0.36434693E-03 0.42782601E-02 + 18 -0.11060367E+04 -0.34407260E-03 0.22627432E-02 + 19 -0.11060367E+04 -0.21983617E-04 0.68428531E-03 + 20 -0.11060367E+04 -0.60326406E-05 0.49452470E-02 + 21 -0.11060367E+04 0.39166835E-04 0.13393831E-02 + 22 -0.11060367E+04 -0.36449200E-04 0.26697959E-03 + 23 -0.11060367E+04 -0.30234125E-05 0.13621852E-03 + 24 -0.11060367E+04 -0.43384944E-07 0.23664501E-03 + 25 -0.11060367E+04 0.10088843E-06 0.51619802E-04 + 26 -0.11060367E+04 -0.25393751E-06 0.21231229E-04 + 27 -0.11060367E+04 0.26793259E-07 0.31443596E-04 + 28 -0.11060367E+04 0.14420038E-07 0.24815333E-04 + 29 -0.11060367E+04 -0.56584213E-08 0.12315454E-04 + 30 -0.11060367E+04 -0.20384277E-07 0.10266727E-05 + +Total Energy: -1106.0366971754 H -30096.7898 eV +Extrapolated to 0K: -1106.0445695540 H -30097.0041 eV +Total Mermin free energy: -1106.0524419327 H -30097.2183 eV +Force related energy: -1106.0524419327 H -30097.2183 eV + +Volume: 0.519129E+05 au^3 0.769270E+04 A^3 +Pressure: -0.343216E-05 au -0.100977E+09 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1060524E+03 H energy change -1.5913695E-03 H +gradient norm 2.6026911E-02 H/a0 max. gradient 6.2749150E-03 H/a0 +step length 4.0562194E-01 a0 max. step 2.9823111E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 71 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060367E+04 0.00000000E+00 0.43052746E-01 + 2 -0.11060326E+04 0.41329506E-02 0.47394874E+00 + 3 -0.11051434E+04 0.88913778E+00 0.14848008E+00 + 4 -0.11059895E+04 -0.84607321E+00 0.23332201E-01 + 5 -0.11060368E+04 -0.47275855E-01 0.22515487E+00 + 6 -0.11059640E+04 0.72765408E-01 0.86378223E-01 + 7 -0.11060238E+04 -0.59767483E-01 0.11409171E+00 + 8 -0.11060033E+04 0.20516183E-01 0.15058563E+00 + 9 -0.11060112E+04 -0.79415312E-02 0.10351628E+00 + 10 -0.11060089E+04 0.23325460E-02 0.74113489E-01 + 11 -0.11060306E+04 -0.21770412E-01 0.29432897E-01 + 12 -0.11060363E+04 -0.56186507E-02 0.30714666E-01 + 13 -0.11060358E+04 0.46860213E-03 0.28110422E-01 + 14 -0.11060374E+04 -0.16025946E-02 0.79908623E-02 + 15 -0.11060381E+04 -0.66132986E-03 0.61106964E-02 + 16 -0.11060381E+04 -0.87278069E-04 0.77991934E-02 + 17 -0.11060381E+04 -0.16517588E-05 0.10203874E-01 + 18 -0.11060380E+04 0.14140517E-03 0.37294764E-02 + 19 -0.11060382E+04 -0.15711556E-03 0.35304721E-02 + 20 -0.11060382E+04 -0.21325418E-04 0.21089851E-02 + 21 -0.11060382E+04 -0.41890473E-05 0.59316336E-03 + 22 -0.11060382E+04 -0.47774738E-05 0.33828508E-03 + 23 -0.11060382E+04 -0.49373898E-06 0.94202880E-04 + 24 -0.11060382E+04 -0.32890580E-06 0.13477777E-03 + 25 -0.11060382E+04 0.58977548E-07 0.47991860E-04 + 26 -0.11060382E+04 -0.10383678E-06 0.29438549E-04 + 27 -0.11060382E+04 0.15529622E-08 0.10319387E-03 + 28 -0.11060382E+04 0.88001343E-07 0.32305058E-04 + 29 -0.11060382E+04 -0.92986738E-07 0.51369703E-05 + +Total Energy: -1106.0381905674 H -30096.8305 eV +Extrapolated to 0K: -1106.0460635162 H -30097.0447 eV +Total Mermin free energy: -1106.0539364650 H -30097.2589 eV +Force related energy: -1106.0539364650 H -30097.2589 eV + +Volume: 0.518446E+05 au^3 0.768258E+04 A^3 +Pressure: -0.324287E-05 au -0.954084E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1060539E+03 H energy change -1.4945324E-03 H +gradient norm 2.3626825E-02 H/a0 max. gradient 3.9474161E-03 H/a0 +step length 4.0638438E-01 a0 max. step 2.9276750E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 72 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060382E+04 0.00000000E+00 0.37228997E-01 + 2 -0.11060352E+04 0.30223033E-02 0.46730611E+00 + 3 -0.11051674E+04 0.86780555E+00 0.10023601E+00 + 4 -0.11060095E+04 -0.84217841E+00 0.24431550E-01 + 5 -0.11060382E+04 -0.28620606E-01 0.12001329E+00 + 6 -0.11060014E+04 0.36734936E-01 0.42574879E-01 + 7 -0.11060354E+04 -0.33964895E-01 0.13144446E+00 + 8 -0.11060130E+04 0.22440892E-01 0.74120774E-01 + 9 -0.11060303E+04 -0.17347917E-01 0.59586559E-01 + 10 -0.11060310E+04 -0.74194773E-03 0.33983282E-01 + 11 -0.11060369E+04 -0.58194158E-02 0.27848675E-01 + 12 -0.11060379E+04 -0.10096470E-02 0.32165400E-01 + 13 -0.11060377E+04 0.21385762E-03 0.11077482E-01 + 14 -0.11060394E+04 -0.17507328E-02 0.12936750E-01 + 15 -0.11060394E+04 0.49018767E-04 0.12158509E-02 + 16 -0.11060395E+04 -0.16243134E-03 0.97154104E-02 + 17 -0.11060394E+04 0.12352242E-03 0.98763330E-03 + 18 -0.11060395E+04 -0.12529849E-03 0.65294239E-02 + 19 -0.11060394E+04 0.83636088E-04 0.55904498E-03 + 20 -0.11060395E+04 -0.84525018E-04 0.17122851E-02 + 21 -0.11060395E+04 0.47400079E-05 0.13962199E-02 + 22 -0.11060395E+04 -0.29893993E-05 0.18497488E-03 + 23 -0.11060395E+04 -0.20187620E-05 0.13195483E-03 + 24 -0.11060395E+04 0.11392399E-06 0.13556707E-03 + 25 -0.11060395E+04 0.63510015E-08 0.55261775E-04 + 26 -0.11060395E+04 -0.12949477E-06 0.57065798E-04 + 27 -0.11060395E+04 0.53730901E-07 0.41079299E-04 + 28 -0.11060395E+04 -0.15586465E-07 0.96355466E-05 + +Total Energy: -1106.0395229374 H -30096.8667 eV +Extrapolated to 0K: -1106.0473964988 H -30097.0810 eV +Total Mermin free energy: -1106.0552700601 H -30097.2952 eV +Force related energy: -1106.0552700601 H -30097.2952 eV + +Volume: 0.517696E+05 au^3 0.767147E+04 A^3 +Pressure: -0.253524E-05 au -0.745895E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1060553E+03 H energy change -1.3335951E-03 H +gradient norm 2.1023034E-02 H/a0 max. gradient 2.9539789E-03 H/a0 +step length 4.0450802E-01 a0 max. step 2.8764235E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 73 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060395E+04 0.00000000E+00 0.31065605E-01 + 2 -0.11060380E+04 0.15474714E-02 0.44869501E+00 + 3 -0.11054012E+04 0.63680531E+00 0.13230927E+00 + 4 -0.11060018E+04 -0.60064814E+00 0.25320307E-01 + 5 -0.11060394E+04 -0.37578910E-01 0.13600021E+00 + 6 -0.11059984E+04 0.41019713E-01 0.32532542E-01 + 7 -0.11060389E+04 -0.40492424E-01 0.97881588E-01 + 8 -0.11060220E+04 0.16829859E-01 0.54080317E-01 + 9 -0.11060366E+04 -0.14524062E-01 0.24060894E-01 + 10 -0.11060398E+04 -0.32525208E-02 0.48796255E-01 + 11 -0.11060366E+04 0.31950206E-02 0.17983095E-01 + 12 -0.11060401E+04 -0.35267081E-02 0.20467762E-01 + 13 -0.11060400E+04 0.14775767E-03 0.10465846E-01 + 14 -0.11060405E+04 -0.52286149E-03 0.11153632E-01 + 15 -0.11060405E+04 -0.19037829E-04 0.52371719E-02 + 16 -0.11060406E+04 -0.86407416E-04 0.93571500E-02 + 17 -0.11060406E+04 0.65264557E-04 0.27454394E-02 + 18 -0.11060407E+04 -0.10775908E-03 0.51078410E-02 + 19 -0.11060407E+04 0.10051485E-04 0.30094320E-03 + 20 -0.11060407E+04 -0.19346990E-04 0.30553488E-02 + 21 -0.11060407E+04 0.17318859E-04 0.82852995E-03 + 22 -0.11060407E+04 -0.16639766E-04 0.11070188E-03 + 23 -0.11060407E+04 -0.93172844E-06 0.53976047E-04 + 24 -0.11060407E+04 -0.21682808E-07 0.89708804E-04 + 25 -0.11060407E+04 0.72685225E-07 0.38737773E-04 + 26 -0.11060407E+04 -0.68145482E-07 0.53902832E-04 + 27 -0.11060407E+04 0.38977760E-07 0.27310382E-04 + 28 -0.11060407E+04 -0.19078016E-07 0.92613636E-05 + +Total Energy: -1106.0406809262 H -30096.8982 eV +Extrapolated to 0K: -1106.0485550418 H -30097.1125 eV +Total Mermin free energy: -1106.0564291573 H -30097.3268 eV +Force related energy: -1106.0564291573 H -30097.3268 eV + +Volume: 0.516881E+05 au^3 0.765939E+04 A^3 +Pressure: -0.134225E-05 au -0.394903E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1060564E+03 H energy change -1.1590972E-03 H +gradient norm 1.9672308E-02 H/a0 max. gradient 3.2324561E-03 H/a0 +step length 4.0061899E-01 a0 max. step 2.8381629E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 74 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060407E+04 0.00000000E+00 0.31205492E-01 + 2 -0.11060393E+04 0.14132421E-02 0.43825980E+00 + 3 -0.11055546E+04 0.48466666E+00 0.48980961E-01 + 4 -0.11060350E+04 -0.48044146E+00 0.53590689E-01 + 5 -0.11060348E+04 0.21654197E-03 0.15424175E+00 + 6 -0.11059973E+04 0.37521033E-01 0.34549168E-01 + 7 -0.11060403E+04 -0.42997649E-01 0.10451519E+00 + 8 -0.11060250E+04 0.15298094E-01 0.12272527E+00 + 9 -0.11060240E+04 0.99712598E-03 0.29961484E-01 + 10 -0.11060403E+04 -0.16311237E-01 0.31200864E-01 + 11 -0.11060399E+04 0.44015581E-03 0.18768589E-01 + 12 -0.11060411E+04 -0.12463078E-02 0.24272491E-01 + 13 -0.11060409E+04 0.26662318E-03 0.20709974E-01 + 14 -0.11060409E+04 -0.82909822E-04 0.88316126E-02 + 15 -0.11060415E+04 -0.59990361E-03 0.15184210E-01 + 16 -0.11060412E+04 0.35554369E-03 0.25481660E-02 + 17 -0.11060417E+04 -0.48224765E-03 0.10197553E-01 + 18 -0.11060415E+04 0.13414267E-03 0.16364654E-02 + 19 -0.11060417E+04 -0.13962325E-03 0.21025683E-02 + 20 -0.11060417E+04 0.14251059E-05 0.73360709E-03 + 21 -0.11060417E+04 -0.42435315E-05 0.50259872E-03 + 22 -0.11060417E+04 -0.11057932E-06 0.18313817E-03 + 23 -0.11060417E+04 -0.37285236E-06 0.19171419E-03 + 24 -0.11060417E+04 -0.15689011E-07 0.10131079E-03 + 25 -0.11060417E+04 0.69766884E-07 0.36208962E-04 + 26 -0.11060417E+04 -0.73429646E-07 0.71212264E-04 + 27 -0.11060417E+04 0.31774562E-07 0.24657817E-04 + 28 -0.11060417E+04 -0.21141432E-07 0.78093991E-05 + +Total Energy: -1106.0416764161 H -30096.9253 eV +Extrapolated to 0K: -1106.0495509172 H -30097.1396 eV +Total Mermin free energy: -1106.0574254183 H -30097.3539 eV +Force related energy: -1106.0574254183 H -30097.3539 eV + +Volume: 0.516075E+05 au^3 0.764745E+04 A^3 +Pressure: 0.294001E-07 au 0.864981E+06 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1060574E+03 H energy change -9.9626098E-04 H +gradient norm 1.8515895E-02 H/a0 max. gradient 3.9786345E-03 H/a0 +step length 3.8291324E-01 a0 max. step 2.7231387E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 75 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060417E+04 0.00000000E+00 0.36936453E-01 + 2 -0.11060392E+04 0.25012467E-02 0.46130076E+00 + 3 -0.11054324E+04 0.60680445E+00 0.10354426E+00 + 4 -0.11060135E+04 -0.58116858E+00 0.25630293E-01 + 5 -0.11060411E+04 -0.27560477E-01 0.10746741E+00 + 6 -0.11060166E+04 0.24533429E-01 0.27125282E-01 + 7 -0.11060412E+04 -0.24676202E-01 0.11067839E+00 + 8 -0.11060233E+04 0.17970002E-01 0.77393788E-01 + 9 -0.11060315E+04 -0.82442504E-02 0.31205981E-01 + 10 -0.11060405E+04 -0.89335000E-02 0.40764104E-01 + 11 -0.11060411E+04 -0.65223082E-03 0.20651686E-01 + 12 -0.11060417E+04 -0.63293866E-03 0.17360127E-01 + 13 -0.11060418E+04 -0.43952826E-04 0.59826793E-02 + 14 -0.11060425E+04 -0.70061453E-03 0.13525470E-01 + 15 -0.11060423E+04 0.17470880E-03 0.37284576E-02 + 16 -0.11060425E+04 -0.20417541E-03 0.32083807E-02 + 17 -0.11060425E+04 -0.13211710E-04 0.10812994E-02 + 18 -0.11060425E+04 -0.14492835E-04 0.21393176E-02 + 19 -0.11060425E+04 0.59014683E-05 0.12648948E-02 + 20 -0.11060425E+04 -0.66470236E-05 0.11682724E-02 + 21 -0.11060425E+04 0.70386182E-06 0.94213138E-03 + 22 -0.11060425E+04 -0.60819707E-06 0.10319205E-03 + 23 -0.11060425E+04 -0.10915705E-05 0.21831121E-03 + 24 -0.11060425E+04 0.15869318E-07 0.39803034E-04 + 25 -0.11060425E+04 0.68860118E-08 0.35376532E-04 + 26 -0.11060425E+04 -0.26697080E-07 0.46399857E-04 + 27 -0.11060425E+04 0.28497197E-07 0.23774899E-04 + 28 -0.11060425E+04 -0.12109240E-07 0.74304922E-05 + +Total Energy: -1106.0425389440 H -30096.9488 eV +Extrapolated to 0K: -1106.0504137005 H -30097.1631 eV +Total Mermin free energy: -1106.0582884571 H -30097.3774 eV +Force related energy: -1106.0582884571 H -30097.3774 eV + +Volume: 0.515350E+05 au^3 0.763669E+04 A^3 +Pressure: 0.120567E-05 au 0.354719E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1060583E+03 H energy change -8.6303879E-04 H +gradient norm 1.7367485E-02 H/a0 max. gradient 2.4430207E-03 H/a0 +step length 3.5127436E-01 a0 max. step 2.4917776E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 76 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060425E+04 0.00000000E+00 0.50180599E-01 + 2 -0.11060377E+04 0.48177916E-02 0.48054485E+00 + 3 -0.11053862E+04 0.65151909E+00 0.24662571E+00 + 4 -0.11058928E+04 -0.50659904E+00 0.39196384E-01 + 5 -0.11060407E+04 -0.14788304E+00 0.12618947E+00 + 6 -0.11060220E+04 0.18673989E-01 0.75932308E-01 + 7 -0.11060359E+04 -0.13925173E-01 0.79739063E-01 + 8 -0.11060316E+04 0.43189604E-02 0.95514309E-01 + 9 -0.11060211E+04 0.10550197E-01 0.81839584E-01 + 10 -0.11060305E+04 -0.94399448E-02 0.36414254E-01 + 11 -0.11060417E+04 -0.11183031E-01 0.22937283E-01 + 12 -0.11060426E+04 -0.94889837E-03 0.34575222E-01 + 13 -0.11060408E+04 0.18561423E-02 0.91491580E-02 + 14 -0.11060432E+04 -0.24184387E-02 0.55299020E-02 + 15 -0.11060433E+04 -0.79730071E-04 0.74948616E-02 + 16 -0.11060433E+04 0.17786026E-04 0.19653411E-02 + 17 -0.11060433E+04 -0.57821265E-04 0.20997954E-02 + 18 -0.11060433E+04 0.39737320E-05 0.74302781E-02 + 19 -0.11060433E+04 0.61730014E-04 0.24359205E-02 + 20 -0.11060433E+04 -0.60266410E-04 0.35086668E-02 + 21 -0.11060433E+04 0.36902059E-05 0.75820832E-03 + 22 -0.11060433E+04 -0.12743635E-04 0.38079994E-03 + 23 -0.11060433E+04 -0.97612383E-06 0.31790250E-03 + 24 -0.11060433E+04 -0.30253500E-06 0.31211106E-03 + 25 -0.11060433E+04 0.12904002E-06 0.17892737E-03 + 26 -0.11060433E+04 -0.80666723E-07 0.95716991E-04 + 27 -0.11060433E+04 -0.12139867E-06 0.32204097E-04 + 28 -0.11060433E+04 0.17581215E-07 0.34838123E-04 + 29 -0.11060433E+04 0.41645762E-08 0.57654856E-05 + +Total Energy: -1106.0433250645 H -30096.9702 eV +Extrapolated to 0K: -1106.0511999791 H -30097.1845 eV +Total Mermin free energy: -1106.0590748938 H -30097.3988 eV +Force related energy: -1106.0590748938 H -30097.3988 eV + +Volume: 0.514773E+05 au^3 0.762816E+04 A^3 +Pressure: 0.196086E-05 au 0.576905E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1060591E+03 H energy change -7.8643667E-04 H +gradient norm 1.7659883E-02 H/a0 max. gradient 2.7574516E-03 H/a0 +step length 3.1049087E-01 a0 max. step 2.1550733E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 77 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060433E+04 0.00000000E+00 0.67339487E-01 + 2 -0.11060348E+04 0.85486289E-02 0.48806147E+00 + 3 -0.11054870E+04 0.54779964E+00 0.23964708E+00 + 4 -0.11058749E+04 -0.38788670E+00 0.98249308E-01 + 5 -0.11060271E+04 -0.15222256E+00 0.10422152E+00 + 6 -0.11060253E+04 0.17838049E-02 0.16583098E+00 + 7 -0.11059956E+04 0.29724182E-01 0.16096923E+00 + 8 -0.11059943E+04 0.12775281E-02 0.60062804E-01 + 9 -0.11060388E+04 -0.44503634E-01 0.80844243E-01 + 10 -0.11060374E+04 0.13636750E-02 0.71057933E-01 + 11 -0.11060386E+04 -0.11805365E-02 0.12071875E-01 + 12 -0.11060437E+04 -0.51232904E-02 0.26361570E-01 + 13 -0.11060428E+04 0.96591914E-03 0.36583015E-02 + 14 -0.11060441E+04 -0.12910070E-02 0.66048487E-02 + 15 -0.11060440E+04 0.28625922E-04 0.94658989E-02 + 16 -0.11060440E+04 0.63486972E-04 0.53296902E-02 + 17 -0.11060441E+04 -0.80974842E-04 0.26338623E-02 + 18 -0.11060441E+04 -0.39024460E-04 0.65659542E-02 + 19 -0.11060441E+04 0.35120674E-04 0.88217136E-03 + 20 -0.11060441E+04 -0.40141352E-04 0.36169660E-02 + 21 -0.11060441E+04 0.18847598E-04 0.10262021E-02 + 22 -0.11060441E+04 -0.17707265E-04 0.58255408E-03 + 23 -0.11060441E+04 -0.13246595E-05 0.25694915E-03 + 24 -0.11060441E+04 -0.68537884E-06 0.47268310E-03 + 25 -0.11060441E+04 0.28879344E-06 0.29087651E-03 + 26 -0.11060441E+04 -0.25065629E-06 0.18266116E-03 + 27 -0.11060441E+04 -0.23522966E-06 0.27910064E-04 + 28 -0.11060441E+04 0.48050879E-08 0.38986043E-05 + +Total Energy: -1106.0441033961 H -30096.9914 eV +Extrapolated to 0K: -1106.0519784711 H -30097.2057 eV +Total Mermin free energy: -1106.0598535461 H -30097.4200 eV +Force related energy: -1106.0598535461 H -30097.4200 eV + +Volume: 0.514361E+05 au^3 0.762204E+04 A^3 +Pressure: 0.214780E-05 au 0.631904E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1060599E+03 H energy change -7.7865231E-04 H +gradient norm 1.9703651E-02 H/a0 max. gradient 3.4533662E-03 H/a0 +step length 2.7631490E-01 a0 max. step 1.9679909E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 78 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060441E+04 0.00000000E+00 0.87577153E-01 + 2 -0.11060295E+04 0.14571876E-01 0.49364468E+00 + 3 -0.11054701E+04 0.55945658E+00 0.37429521E+00 + 4 -0.11057355E+04 -0.26543467E+00 0.18148449E+00 + 5 -0.11059721E+04 -0.23663670E+00 0.12714067E+00 + 6 -0.11060113E+04 -0.39169554E-01 0.20229660E+00 + 7 -0.11059731E+04 0.38256902E-01 0.22351907E+00 + 8 -0.11059658E+04 0.72344186E-02 0.77152671E-01 + 9 -0.11060362E+04 -0.70354607E-01 0.39620936E-01 + 10 -0.11060430E+04 -0.68670092E-02 0.10483085E+00 + 11 -0.11060270E+04 0.16027179E-01 0.40444207E-01 + 12 -0.11060418E+04 -0.14809920E-01 0.58336126E-01 + 13 -0.11060420E+04 -0.16359023E-03 0.14109883E-01 + 14 -0.11060446E+04 -0.26473893E-02 0.12868475E-01 + 15 -0.11060447E+04 -0.75344675E-04 0.31155888E-01 + 16 -0.11060437E+04 0.10375914E-02 0.90335979E-02 + 17 -0.11060448E+04 -0.10953004E-02 0.96110208E-02 + 18 -0.11060448E+04 -0.64386929E-04 0.39474841E-02 + 19 -0.11060449E+04 -0.68302050E-04 0.32293193E-02 + 20 -0.11060449E+04 -0.10516770E-04 0.36728392E-02 + 21 -0.11060449E+04 0.63973257E-05 0.13542703E-02 + 22 -0.11060449E+04 -0.14718120E-04 0.22921341E-02 + 23 -0.11060449E+04 0.69164255E-05 0.10303309E-02 + 24 -0.11060449E+04 -0.87084750E-05 0.43443468E-03 + 25 -0.11060449E+04 -0.25885054E-05 0.17322627E-03 + 26 -0.11060449E+04 -0.36958886E-06 0.67986748E-04 + 27 -0.11060449E+04 -0.60468437E-07 0.47236504E-04 + 28 -0.11060449E+04 0.12003056E-07 0.23626256E-04 + 29 -0.11060449E+04 -0.67036581E-08 0.12051047E-04 + 30 -0.11060449E+04 0.12571491E-08 0.61535699E-05 + +Total Energy: -1106.0449292550 H -30097.0138 eV +Extrapolated to 0K: -1106.0528045333 H -30097.2281 eV +Total Mermin free energy: -1106.0606798116 H -30097.4424 eV +Force related energy: -1106.0606798116 H -30097.4424 eV + +Volume: 0.514128E+05 au^3 0.761859E+04 A^3 +Pressure: 0.176710E-05 au 0.519900E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1060607E+03 H energy change -8.2626552E-04 H +gradient norm 2.2107367E-02 H/a0 max. gradient 4.6509686E-03 H/a0 +step length 2.5419969E-01 a0 max. step 1.9880486E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 79 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060449E+04 0.00000000E+00 0.10279987E+00 + 2 -0.11060234E+04 0.21481796E-01 0.49804867E+00 + 3 -0.11052419E+04 0.78157464E+00 0.44828663E+00 + 4 -0.11052835E+04 -0.41611955E-01 0.22968336E+00 + 5 -0.11059187E+04 -0.63518668E+00 0.17470334E+00 + 6 -0.11059808E+04 -0.62168931E-01 0.22918805E+00 + 7 -0.11059504E+04 0.30470444E-01 0.24533859E+00 + 8 -0.11059310E+04 0.19378066E-01 0.86456854E-01 + 9 -0.11060300E+04 -0.99041325E-01 0.44458932E-01 + 10 -0.11060431E+04 -0.13039639E-01 0.14675600E+00 + 11 -0.11060247E+04 0.18374224E-01 0.68416740E-01 + 12 -0.11060366E+04 -0.11859523E-01 0.66207612E-01 + 13 -0.11060386E+04 -0.20507978E-02 0.27427968E-01 + 14 -0.11060450E+04 -0.64071030E-02 0.16968834E-01 + 15 -0.11060453E+04 -0.32575540E-03 0.24674033E-01 + 16 -0.11060451E+04 0.24911660E-03 0.15597637E-01 + 17 -0.11060454E+04 -0.31432333E-03 0.12242155E-01 + 18 -0.11060457E+04 -0.31423819E-03 0.21493176E-02 + 19 -0.11060458E+04 -0.12830264E-03 0.33301560E-02 + 20 -0.11060458E+04 0.77778632E-05 0.33101408E-02 + 21 -0.11060458E+04 -0.64268404E-05 0.21162968E-02 + 22 -0.11060458E+04 0.50243284E-06 0.46256731E-02 + 23 -0.11060458E+04 0.53916832E-04 0.19971311E-02 + 24 -0.11060458E+04 -0.55148767E-04 0.45984395E-03 + 25 -0.11060459E+04 -0.82537476E-05 0.18127363E-03 + 26 -0.11060459E+04 -0.42290867E-06 0.56027502E-04 + 27 -0.11060459E+04 -0.25520876E-07 0.75285826E-04 + 28 -0.11060459E+04 0.26260295E-07 0.88381681E-05 + +Total Energy: -1106.0458576227 H -30097.0391 eV +Extrapolated to 0K: -1106.0537331871 H -30097.2534 eV +Total Mermin free energy: -1106.0616087514 H -30097.4677 eV +Force related energy: -1106.0616087514 H -30097.4677 eV + +Volume: 0.514023E+05 au^3 0.761704E+04 A^3 +Pressure: 0.968140E-06 au 0.284837E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1060616E+03 H energy change -9.2893984E-04 H +gradient norm 2.3565974E-02 H/a0 max. gradient 3.7442500E-03 H/a0 +step length 2.5366432E-01 a0 max. step 2.0691827E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 80 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060459E+04 0.00000000E+00 0.11278049E+00 + 2 -0.11060173E+04 0.28590078E-01 0.51846917E+00 + 3 -0.11051804E+04 0.83691314E+00 0.43936892E+00 + 4 -0.11054484E+04 -0.26808504E+00 0.27336822E+00 + 5 -0.11058582E+04 -0.40977289E+00 0.17165429E+00 + 6 -0.11059714E+04 -0.11318787E+00 0.22181876E+00 + 7 -0.11059659E+04 0.54963865E-02 0.23338714E+00 + 8 -0.11059285E+04 0.37413848E-01 0.18555214E+00 + 9 -0.11060093E+04 -0.80802029E-01 0.40533299E-01 + 10 -0.11060446E+04 -0.35357785E-01 0.12704612E+00 + 11 -0.11060308E+04 0.13799792E-01 0.64588224E-01 + 12 -0.11060384E+04 -0.75258435E-02 0.62952131E-01 + 13 -0.11060392E+04 -0.79334402E-03 0.38775429E-01 + 14 -0.11060442E+04 -0.50375518E-02 0.15703982E-01 + 15 -0.11060466E+04 -0.23693228E-02 0.20717948E-01 + 16 -0.11060463E+04 0.30908406E-03 0.11922658E-01 + 17 -0.11060468E+04 -0.50099598E-03 0.27346954E-01 + 18 -0.11060458E+04 0.95181308E-03 0.18093381E-01 + 19 -0.11060460E+04 -0.14734551E-03 0.94117766E-02 + 20 -0.11060467E+04 -0.77991970E-03 0.11521870E-01 + 21 -0.11060467E+04 0.13559644E-04 0.17438537E-02 + 22 -0.11060469E+04 -0.19137934E-03 0.81570911E-03 + 23 -0.11060469E+04 -0.17405825E-05 0.18702332E-02 + 24 -0.11060469E+04 0.85245269E-05 0.61102598E-03 + 25 -0.11060469E+04 -0.82494334E-05 0.37265642E-03 + 26 -0.11060469E+04 -0.92694063E-06 0.14909708E-03 + 27 -0.11060469E+04 -0.21266510E-06 0.44568920E-04 + 28 -0.11060469E+04 -0.11769771E-07 0.33444345E-04 + 29 -0.11060469E+04 -0.15692649E-07 0.45338510E-04 + 30 -0.11060469E+04 -0.49294613E-08 0.13794517E-04 + 31 -0.11060469E+04 0.11719521E-07 0.19210485E-05 + +Total Energy: -1106.0469238608 H -30097.0681 eV +Extrapolated to 0K: -1106.0547997584 H -30097.2824 eV +Total Mermin free energy: -1106.0626756561 H -30097.4967 eV +Force related energy: -1106.0626756561 H -30097.4967 eV + +Volume: 0.513987E+05 au^3 0.761650E+04 A^3 +Pressure: 0.221469E-06 au 0.651584E+07 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1060627E+03 H energy change -1.0669046E-03 H +gradient norm 2.4520628E-02 H/a0 max. gradient 2.6354946E-03 H/a0 +step length 2.7149296E-01 a0 max. step 2.3010193E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 81 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060469E+04 0.00000000E+00 0.11091180E+00 + 2 -0.11060155E+04 0.31384678E-01 0.53212419E+00 + 3 -0.11050774E+04 0.93817008E+00 0.45390706E+00 + 4 -0.11054712E+04 -0.39378414E+00 0.27427743E+00 + 5 -0.11058770E+04 -0.40587953E+00 0.19464505E+00 + 6 -0.11059505E+04 -0.73438652E-01 0.21105128E+00 + 7 -0.11059528E+04 -0.23622458E-02 0.26410730E+00 + 8 -0.11059106E+04 0.42243352E-01 0.12842666E+00 + 9 -0.11060197E+04 -0.10912770E+00 0.31344068E-01 + 10 -0.11060464E+04 -0.26663713E-01 0.11159556E+00 + 11 -0.11060292E+04 0.17139587E-01 0.62504784E-01 + 12 -0.11060399E+04 -0.10700252E-01 0.59771264E-01 + 13 -0.11060406E+04 -0.68819837E-03 0.61310392E-01 + 14 -0.11060385E+04 0.21777932E-02 0.14317119E-01 + 15 -0.11060477E+04 -0.92684165E-02 0.11810397E-01 + 16 -0.11060480E+04 -0.22951713E-03 0.15171561E-01 + 17 -0.11060478E+04 0.16460963E-03 0.16713146E-01 + 18 -0.11060477E+04 0.66225566E-04 0.85944714E-02 + 19 -0.11060480E+04 -0.23851190E-03 0.12173365E-01 + 20 -0.11060479E+04 0.10284806E-04 0.92720255E-02 + 21 -0.11060480E+04 -0.11467474E-04 0.45654712E-02 + 22 -0.11060481E+04 -0.13310050E-03 0.39304814E-02 + 23 -0.11060481E+04 -0.42512308E-05 0.21613040E-02 + 24 -0.11060481E+04 -0.28544095E-04 0.72175117E-03 + 25 -0.11060481E+04 -0.10574416E-04 0.61782380E-03 + 26 -0.11060481E+04 -0.72431021E-07 0.16709923E-03 + 27 -0.11060481E+04 -0.54820202E-06 0.15869541E-03 + 28 -0.11060481E+04 -0.30895535E-07 0.38334566E-04 + 29 -0.11060481E+04 -0.19456365E-07 0.55662638E-04 + 30 -0.11060481E+04 -0.78969151E-08 0.76974784E-05 + +Total Energy: -1106.0481367346 H -30097.1011 eV +Extrapolated to 0K: -1106.0560129396 H -30097.3154 eV +Total Mermin free energy: -1106.0638891447 H -30097.5298 eV +Force related energy: -1106.0638891447 H -30097.5298 eV + +Volume: 0.513909E+05 au^3 0.761534E+04 A^3 +Pressure: -0.116473E-07 au -0.342675E+06 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1060639E+03 H energy change -1.2134886E-03 H +gradient norm 2.5591588E-02 H/a0 max. gradient 3.9292267E-03 H/a0 +step length 2.9912332E-01 a0 max. step 2.5893269E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 82 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060481E+04 0.00000000E+00 0.10424783E+00 + 2 -0.11060189E+04 0.29202274E-01 0.53202474E+00 + 3 -0.11049501E+04 0.10688042E+01 0.46251771E+00 + 4 -0.11053341E+04 -0.38399925E+00 0.27186667E+00 + 5 -0.11058972E+04 -0.56311251E+00 0.18317362E+00 + 6 -0.11059424E+04 -0.45140569E-01 0.22224859E+00 + 7 -0.11059148E+04 0.27542078E-01 0.22554687E+00 + 8 -0.11058968E+04 0.18005739E-01 0.98460968E-01 + 9 -0.11060333E+04 -0.13644688E+00 0.36163154E-01 + 10 -0.11060477E+04 -0.14418072E-01 0.19686640E+00 + 11 -0.11060108E+04 0.36860435E-01 0.75987863E-01 + 12 -0.11060371E+04 -0.26224564E-01 0.82828574E-01 + 13 -0.11060377E+04 -0.67006649E-03 0.59410483E-01 + 14 -0.11060452E+04 -0.74703309E-02 0.15734633E-01 + 15 -0.11060488E+04 -0.35461519E-02 0.19555165E-01 + 16 -0.11060488E+04 -0.29512466E-04 0.15806419E-01 + 17 -0.11060488E+04 -0.59923484E-04 0.17669667E-01 + 18 -0.11060488E+04 0.32972640E-04 0.28549726E-02 + 19 -0.11060494E+04 -0.60569926E-03 0.63235319E-02 + 20 -0.11060494E+04 0.34277744E-04 0.42015213E-02 + 21 -0.11060494E+04 -0.17218812E-04 0.54510474E-02 + 22 -0.11060494E+04 0.39217548E-04 0.36800009E-02 + 23 -0.11060494E+04 -0.50589497E-04 0.16532805E-02 + 24 -0.11060494E+04 -0.24014548E-04 0.16766796E-02 + 25 -0.11060494E+04 -0.16982631E-06 0.23187339E-03 + 26 -0.11060494E+04 -0.61220837E-05 0.33683092E-03 + 27 -0.11060494E+04 0.59751756E-07 0.43529439E-04 + 28 -0.11060494E+04 -0.26841849E-06 0.82794234E-04 + 29 -0.11060494E+04 0.17896127E-07 0.71200563E-04 + 30 -0.11060494E+04 -0.18378387E-07 0.18818056E-04 + 31 -0.11060494E+04 0.60488219E-08 0.89411359E-05 + +Total Energy: -1106.0494373937 H -30097.1365 eV +Extrapolated to 0K: -1106.0573137665 H -30097.3508 eV +Total Mermin free energy: -1106.0651901393 H -30097.5652 eV +Force related energy: -1106.0651901393 H -30097.5652 eV + +Volume: 0.513724E+05 au^3 0.761261E+04 A^3 +Pressure: 0.555790E-06 au 0.163519E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1060652E+03 H energy change -1.3009946E-03 H +gradient norm 2.5884525E-02 H/a0 max. gradient 5.2579440E-03 H/a0 +step length 3.3089836E-01 a0 max. step 2.8789474E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 83 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060494E+04 0.00000000E+00 0.98284702E-01 + 2 -0.11060258E+04 0.23601292E-01 0.52020379E+00 + 3 -0.11049364E+04 0.10894776E+01 0.46303046E+00 + 4 -0.11054753E+04 -0.53896189E+00 0.20772093E+00 + 5 -0.11059635E+04 -0.48819587E+00 0.15919563E+00 + 6 -0.11059820E+04 -0.18484789E-01 0.25606524E+00 + 7 -0.11059008E+04 0.81214311E-01 0.23694657E+00 + 8 -0.11058989E+04 0.18405552E-02 0.93536140E-01 + 9 -0.11060400E+04 -0.14104995E+00 0.54929978E-01 + 10 -0.11060483E+04 -0.83479800E-02 0.12290630E+00 + 11 -0.11060087E+04 0.39687467E-01 0.86113347E-01 + 12 -0.11060376E+04 -0.28933856E-01 0.83500847E-01 + 13 -0.11060402E+04 -0.26378881E-02 0.40919282E-01 + 14 -0.11060480E+04 -0.77915104E-02 0.25823141E-01 + 15 -0.11060491E+04 -0.10620332E-02 0.23931986E-01 + 16 -0.11060494E+04 -0.32489054E-03 0.24357955E-01 + 17 -0.11060494E+04 0.28168794E-04 0.16248688E-01 + 18 -0.11060503E+04 -0.95725798E-03 0.76702652E-02 + 19 -0.11060506E+04 -0.30087618E-03 0.70612234E-02 + 20 -0.11060507E+04 -0.33076157E-04 0.75750872E-02 + 21 -0.11060507E+04 0.14912669E-04 0.46522683E-02 + 22 -0.11060507E+04 -0.65287381E-04 0.19059126E-02 + 23 -0.11060508E+04 -0.48270207E-04 0.17293202E-02 + 24 -0.11060508E+04 -0.16247950E-05 0.12293795E-02 + 25 -0.11060508E+04 -0.47165831E-05 0.29089483E-03 + 26 -0.11060508E+04 -0.24089641E-05 0.28455308E-03 + 27 -0.11060508E+04 -0.13830913E-07 0.15296668E-03 + 28 -0.11060508E+04 -0.80448444E-07 0.64932089E-04 + 29 -0.11060508E+04 -0.40561190E-07 0.21840674E-04 + 30 -0.11060508E+04 -0.72809598E-08 0.17133972E-04 + 31 -0.11060508E+04 -0.16302693E-09 0.40649185E-05 + +Total Energy: -1106.0507774263 H -30097.1730 eV +Extrapolated to 0K: -1106.0586537786 H -30097.3873 eV +Total Mermin free energy: -1106.0665301309 H -30097.6016 eV +Force related energy: -1106.0665301309 H -30097.6016 eV + +Volume: 0.513392E+05 au^3 0.760769E+04 A^3 +Pressure: 0.164804E-05 au 0.484869E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1060665E+03 H energy change -1.3399916E-03 H +gradient norm 2.4607118E-02 H/a0 max. gradient 4.7382834E-03 H/a0 +step length 3.7020224E-01 a0 max. step 3.1409815E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 84 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060508E+04 0.00000000E+00 0.10213143E+00 + 2 -0.11060290E+04 0.21752894E-01 0.50285274E+00 + 3 -0.11050735E+04 0.95552797E+00 0.48615460E+00 + 4 -0.11053574E+04 -0.28386302E+00 0.23652541E+00 + 5 -0.11058913E+04 -0.53395528E+00 0.17138660E+00 + 6 -0.11059913E+04 -0.99947927E-01 0.25325126E+00 + 7 -0.11059189E+04 0.72339401E-01 0.25196716E+00 + 8 -0.11059143E+04 0.45942649E-02 0.79411251E-01 + 9 -0.11060459E+04 -0.13158283E+00 0.60492526E-01 + 10 -0.11060472E+04 -0.12494411E-02 0.12477282E+00 + 11 -0.11060135E+04 0.33673855E-01 0.90475105E-01 + 12 -0.11060344E+04 -0.20930920E-01 0.95976473E-01 + 13 -0.11060358E+04 -0.14019398E-02 0.41364584E-01 + 14 -0.11060487E+04 -0.12914259E-01 0.36861882E-01 + 15 -0.11060492E+04 -0.48943494E-03 0.25983927E-01 + 16 -0.11060510E+04 -0.17733581E-02 0.22921097E-01 + 17 -0.11060507E+04 0.26832899E-03 0.78115733E-02 + 18 -0.11060520E+04 -0.12755141E-02 0.11218672E-01 + 19 -0.11060519E+04 0.58844846E-04 0.84706413E-02 + 20 -0.11060520E+04 -0.35517428E-04 0.84067976E-02 + 21 -0.11060520E+04 -0.68403156E-05 0.25856367E-02 + 22 -0.11060521E+04 -0.11449312E-03 0.13397665E-02 + 23 -0.11060521E+04 -0.10770551E-04 0.19805441E-02 + 24 -0.11060521E+04 0.36624913E-05 0.12956812E-02 + 25 -0.11060521E+04 -0.23102932E-05 0.41862407E-03 + 26 -0.11060521E+04 -0.35135167E-05 0.26082225E-03 + 27 -0.11060521E+04 -0.25944314E-06 0.19336594E-03 + 28 -0.11060521E+04 0.28393288E-07 0.55009481E-04 + 29 -0.11060521E+04 -0.88904244E-07 0.17720155E-04 + 30 -0.11060521E+04 -0.67675501E-08 0.18630609E-04 + 31 -0.11060521E+04 -0.33105607E-08 0.12825767E-04 + 32 -0.11060521E+04 0.34033292E-08 0.18611028E-05 + +Total Energy: -1106.0521159033 H -30097.2094 eV +Extrapolated to 0K: -1106.0599920455 H -30097.4237 eV +Total Mermin free energy: -1106.0678681877 H -30097.6380 eV +Force related energy: -1106.0678681877 H -30097.6380 eV + +Volume: 0.512955E+05 au^3 0.760122E+04 A^3 +Pressure: 0.278854E-05 au 0.820415E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1060679E+03 H energy change -1.3380568E-03 H +gradient norm 2.2780521E-02 H/a0 max. gradient 1.9807772E-03 H/a0 +step length 4.1237209E-01 a0 max. step 3.3340439E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 85 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060521E+04 0.00000000E+00 0.11070460E+00 + 2 -0.11060282E+04 0.23893618E-01 0.50543810E+00 + 3 -0.11054261E+04 0.60214010E+00 0.46203048E+00 + 4 -0.11055322E+04 -0.10614925E+00 0.27940461E+00 + 5 -0.11058721E+04 -0.33988612E+00 0.21125491E+00 + 6 -0.11059624E+04 -0.90305156E-01 0.21880286E+00 + 7 -0.11059731E+04 -0.10648468E-01 0.25113204E+00 + 8 -0.11059351E+04 0.37945035E-01 0.24916801E+00 + 9 -0.11059920E+04 -0.56904325E-01 0.47167554E-01 + 10 -0.11060506E+04 -0.58598164E-01 0.79023523E-01 + 11 -0.11060437E+04 0.68991035E-02 0.11643054E+00 + 12 -0.11060271E+04 0.16589069E-01 0.75813906E-01 + 13 -0.11060423E+04 -0.15148669E-01 0.66337026E-01 + 14 -0.11060433E+04 -0.96230698E-03 0.26156924E-01 + 15 -0.11060523E+04 -0.90383049E-02 0.18833975E-01 + 16 -0.11060529E+04 -0.61616476E-03 0.20017518E-01 + 17 -0.11060530E+04 -0.11788628E-03 0.16357753E-01 + 18 -0.11060531E+04 -0.65704907E-04 0.42496809E-02 + 19 -0.11060534E+04 -0.33352184E-03 0.10151053E-01 + 20 -0.11060533E+04 0.11507372E-03 0.47498871E-02 + 21 -0.11060534E+04 -0.91405290E-04 0.37385221E-02 + 22 -0.11060534E+04 0.12354499E-05 0.16385910E-02 + 23 -0.11060534E+04 -0.47042895E-04 0.13313928E-02 + 24 -0.11060534E+04 0.34755067E-06 0.44590333E-03 + 25 -0.11060534E+04 -0.38112505E-05 0.22153631E-03 + 26 -0.11060534E+04 -0.70911256E-07 0.12037282E-03 + 27 -0.11060534E+04 -0.37413884E-07 0.45180663E-04 + 28 -0.11060534E+04 -0.47099320E-07 0.81725150E-04 + 29 -0.11060534E+04 0.31021500E-07 0.40973179E-04 + 30 -0.11060534E+04 -0.27718897E-07 0.72745322E-05 + +Total Energy: -1106.0534487758 H -30097.2457 eV +Extrapolated to 0K: -1106.0613246119 H -30097.4600 eV +Total Mermin free energy: -1106.0692004480 H -30097.6743 eV +Force related energy: -1106.0692004480 H -30097.6743 eV + +Volume: 0.512453E+05 au^3 0.759378E+04 A^3 +Pressure: 0.350225E-05 au 0.103040E+09 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1060692E+03 H energy change -1.3322603E-03 H +gradient norm 2.2343521E-02 H/a0 max. gradient 2.9611121E-03 H/a0 +step length 4.4922407E-01 a0 max. step 3.4436756E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 86 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060534E+04 0.00000000E+00 0.12069121E+00 + 2 -0.11060249E+04 0.28596669E-01 0.50844759E+00 + 3 -0.11054817E+04 0.54314895E+00 0.36889345E+00 + 4 -0.11057194E+04 -0.23766735E+00 0.28534432E+00 + 5 -0.11058828E+04 -0.16338561E+00 0.17156068E+00 + 6 -0.11060012E+04 -0.11848096E+00 0.16995775E+00 + 7 -0.11060081E+04 -0.68449032E-02 0.22951870E+00 + 8 -0.11059737E+04 0.34420877E-01 0.12200104E+00 + 9 -0.11060319E+04 -0.58222189E-01 0.35926588E-01 + 10 -0.11060531E+04 -0.21185213E-01 0.14766608E+00 + 11 -0.11060239E+04 0.29218001E-01 0.65231505E-01 + 12 -0.11060482E+04 -0.24304365E-01 0.57182008E-01 + 13 -0.11060486E+04 -0.42907193E-03 0.67160210E-01 + 14 -0.11060485E+04 0.11952676E-03 0.12803308E-01 + 15 -0.11060545E+04 -0.60684206E-02 0.12009346E-01 + 16 -0.11060546E+04 -0.99747489E-04 0.28291753E-02 + 17 -0.11060548E+04 -0.13307618E-03 0.24347004E-01 + 18 -0.11060540E+04 0.78553605E-03 0.13042200E-01 + 19 -0.11060544E+04 -0.43060870E-03 0.71359616E-02 + 20 -0.11060547E+04 -0.29610698E-03 0.60885618E-02 + 21 -0.11060547E+04 -0.10195833E-04 0.38553441E-02 + 22 -0.11060547E+04 -0.27947966E-04 0.20868436E-02 + 23 -0.11060548E+04 -0.19786001E-04 0.15527504E-02 + 24 -0.11060548E+04 -0.46957020E-05 0.13830715E-02 + 25 -0.11060548E+04 -0.56030308E-06 0.12556760E-02 + 26 -0.11060548E+04 -0.26757675E-06 0.18928642E-03 + 27 -0.11060548E+04 -0.33419697E-05 0.43231153E-04 + 28 -0.11060548E+04 -0.40493205E-07 0.15921773E-03 + 29 -0.11060548E+04 0.64443157E-07 0.29187246E-04 + 30 -0.11060548E+04 -0.65473841E-07 0.13114139E-04 + 31 -0.11060548E+04 -0.18753781E-08 0.93956089E-05 + +Total Energy: -1106.0547736758 H -30097.2817 eV +Extrapolated to 0K: -1106.0626491877 H -30097.4960 eV +Total Mermin free energy: -1106.0705246996 H -30097.7103 eV +Force related energy: -1106.0705246996 H -30097.7103 eV + +Volume: 0.511941E+05 au^3 0.758619E+04 A^3 +Pressure: 0.370377E-05 au 0.108969E+09 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1060705E+03 H energy change -1.3242517E-03 H +gradient norm 2.3149500E-02 H/a0 max. gradient 4.4453821E-03 H/a0 +step length 4.6871692E-01 a0 max. step 3.4484368E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 87 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060548E+04 0.00000000E+00 0.12131937E+00 + 2 -0.11060252E+04 0.29595357E-01 0.50954493E+00 + 3 -0.11053226E+04 0.70257416E+00 0.49806321E+00 + 4 -0.11054524E+04 -0.12983707E+00 0.29030862E+00 + 5 -0.11058647E+04 -0.41227053E+00 0.22770713E+00 + 6 -0.11059476E+04 -0.82929345E-01 0.19216054E+00 + 7 -0.11059843E+04 -0.36699241E-01 0.22520501E+00 + 8 -0.11059502E+04 0.34151006E-01 0.98474976E-01 + 9 -0.11060402E+04 -0.90054122E-01 0.45077088E-01 + 10 -0.11060536E+04 -0.13396258E-01 0.20549473E+00 + 11 -0.11060242E+04 0.29404895E-01 0.10111558E+00 + 12 -0.11060284E+04 -0.41213730E-02 0.90101844E-01 + 13 -0.11060345E+04 -0.61289187E-02 0.56323864E-01 + 14 -0.11060533E+04 -0.18788864E-01 0.37440833E-01 + 15 -0.11060531E+04 0.17730871E-03 0.27644557E-01 + 16 -0.11060545E+04 -0.14101246E-02 0.15442281E-01 + 17 -0.11060557E+04 -0.11931238E-02 0.25857734E-01 + 18 -0.11060553E+04 0.37167665E-03 0.12183744E-01 + 19 -0.11060558E+04 -0.48658768E-03 0.72011967E-02 + 20 -0.11060560E+04 -0.15944492E-03 0.76488327E-02 + 21 -0.11060560E+04 -0.71175664E-04 0.36939619E-02 + 22 -0.11060561E+04 -0.42939427E-04 0.31372089E-02 + 23 -0.11060561E+04 -0.58905230E-05 0.13034553E-02 + 24 -0.11060561E+04 -0.18814389E-04 0.55289069E-03 + 25 -0.11060561E+04 -0.15825649E-05 0.83812428E-03 + 26 -0.11060561E+04 0.33674769E-06 0.62828416E-03 + 27 -0.11060561E+04 -0.28767113E-06 0.18422110E-03 + 28 -0.11060561E+04 -0.89070272E-06 0.70736844E-04 + 29 -0.11060561E+04 -0.12094915E-07 0.10959812E-03 + 30 -0.11060561E+04 0.18675109E-07 0.95385434E-05 + +Total Energy: -1106.0561155657 H -30097.3182 eV +Extrapolated to 0K: -1106.0639908269 H -30097.5325 eV +Total Mermin free energy: -1106.0718660881 H -30097.7468 eV +Force related energy: -1106.0718660881 H -30097.7468 eV + +Volume: 0.511451E+05 au^3 0.757893E+04 A^3 +Pressure: 0.353285E-05 au 0.103940E+09 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1060719E+03 H energy change -1.3413884E-03 H +gradient norm 2.4003176E-02 H/a0 max. gradient 4.5771503E-03 H/a0 +step length 4.6219954E-01 a0 max. step 3.2300121E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 88 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060561E+04 0.00000000E+00 0.11456756E+00 + 2 -0.11060283E+04 0.27810241E-01 0.50907298E+00 + 3 -0.11049605E+04 0.10677980E+01 0.50385672E+00 + 4 -0.11052862E+04 -0.32564807E+00 0.30236347E+00 + 5 -0.11057922E+04 -0.50608302E+00 0.21431776E+00 + 6 -0.11059635E+04 -0.17123489E+00 0.24503879E+00 + 7 -0.11059598E+04 0.36637687E-02 0.30794667E+00 + 8 -0.11059774E+04 -0.17584939E-01 0.11217380E+00 + 9 -0.11060327E+04 -0.55296131E-01 0.47084731E-01 + 10 -0.11060548E+04 -0.22089990E-01 0.14383543E+00 + 11 -0.11060273E+04 0.27433072E-01 0.13124815E+00 + 12 -0.11060235E+04 0.37992648E-02 0.11643034E+00 + 13 -0.11060290E+04 -0.54023748E-02 0.81443786E-01 + 14 -0.11060463E+04 -0.17318855E-01 0.32514892E-01 + 15 -0.11060530E+04 -0.67416470E-02 0.40128962E-01 + 16 -0.11060551E+04 -0.21049771E-02 0.13300533E-01 + 17 -0.11060570E+04 -0.19193348E-02 0.17283873E-01 + 18 -0.11060570E+04 0.73509730E-04 0.14419250E-01 + 19 -0.11060572E+04 -0.22501660E-03 0.73692996E-02 + 20 -0.11060574E+04 -0.23976402E-03 0.10827652E-01 + 21 -0.11060574E+04 0.65240417E-04 0.20618749E-02 + 22 -0.11060575E+04 -0.16605834E-03 0.37328484E-02 + 23 -0.11060575E+04 0.90432588E-05 0.33303435E-02 + 24 -0.11060575E+04 -0.89023661E-05 0.17489871E-02 + 25 -0.11060575E+04 -0.37162467E-05 0.19023387E-02 + 26 -0.11060575E+04 -0.23424318E-05 0.31897278E-03 + 27 -0.11060575E+04 -0.17325713E-05 0.19285076E-03 + 28 -0.11060575E+04 0.85167358E-08 0.55079842E-04 + 29 -0.11060575E+04 -0.90687990E-07 0.94742197E-04 + 30 -0.11060575E+04 0.34321602E-07 0.39096313E-04 + 31 -0.11060575E+04 -0.37036216E-07 0.19287318E-04 + 32 -0.11060575E+04 0.49067239E-09 0.88939542E-05 + +Total Energy: -1106.0575352319 H -30097.3569 eV +Extrapolated to 0K: -1106.0654103246 H -30097.5712 eV +Total Mermin free energy: -1106.0732854174 H -30097.7855 eV +Force related energy: -1106.0732854174 H -30097.7855 eV + +Volume: 0.511019E+05 au^3 0.757253E+04 A^3 +Pressure: 0.325757E-05 au 0.958410E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1060733E+03 H energy change -1.4193293E-03 H +gradient norm 2.4808196E-02 H/a0 max. gradient 2.2750733E-03 H/a0 +step length 4.3521525E-01 a0 max. step 2.8662626E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 89 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060575E+04 0.00000000E+00 0.10180515E+00 + 2 -0.11060316E+04 0.25933935E-01 0.52268558E+00 + 3 -0.11048015E+04 0.12301186E+01 0.47825599E+00 + 4 -0.11054612E+04 -0.65967949E+00 0.20937941E+00 + 5 -0.11059647E+04 -0.50352053E+00 0.19702272E+00 + 6 -0.11059841E+04 -0.19411387E-01 0.25160237E+00 + 7 -0.11059224E+04 0.61665886E-01 0.25203433E+00 + 8 -0.11059056E+04 0.16865538E-01 0.14171139E+00 + 9 -0.11060404E+04 -0.13479647E+00 0.31437210E-01 + 10 -0.11060571E+04 -0.16739020E-01 0.17105816E+00 + 11 -0.11060189E+04 0.38198534E-01 0.88817311E-01 + 12 -0.11060441E+04 -0.25229495E-01 0.88108037E-01 + 13 -0.11060451E+04 -0.97998762E-03 0.59708941E-01 + 14 -0.11060541E+04 -0.90380603E-02 0.29055993E-01 + 15 -0.11060564E+04 -0.22391682E-02 0.24237799E-01 + 16 -0.11060578E+04 -0.14523705E-02 0.21740288E-01 + 17 -0.11060577E+04 0.18127176E-03 0.97246175E-02 + 18 -0.11060589E+04 -0.12394847E-02 0.86063807E-02 + 19 -0.11060590E+04 -0.76361508E-04 0.13195807E-01 + 20 -0.11060588E+04 0.14817176E-03 0.83879824E-02 + 21 -0.11060589E+04 -0.81207893E-04 0.32492126E-02 + 22 -0.11060590E+04 -0.12384148E-03 0.18643655E-02 + 23 -0.11060591E+04 -0.21481768E-04 0.23803446E-02 + 24 -0.11060590E+04 0.59958913E-05 0.10618428E-02 + 25 -0.11060591E+04 -0.10741825E-04 0.22470647E-03 + 26 -0.11060591E+04 -0.21131405E-05 0.37908310E-03 + 27 -0.11060591E+04 0.12022610E-06 0.23406791E-03 + 28 -0.11060591E+04 -0.62213758E-07 0.10426910E-03 + 29 -0.11060591E+04 -0.14213651E-06 0.53742650E-04 + 30 -0.11060591E+04 -0.29097237E-07 0.37223920E-04 + 31 -0.11060591E+04 -0.11866177E-07 0.10607811E-04 + 32 -0.11060591E+04 -0.75165190E-08 0.83045778E-05 + +Total Energy: -1106.0590586030 H -30097.3983 eV +Extrapolated to 0K: -1106.0669336079 H -30097.6126 eV +Total Mermin free energy: -1106.0748086128 H -30097.8269 eV +Force related energy: -1106.0748086128 H -30097.8269 eV + +Volume: 0.510641E+05 au^3 0.756692E+04 A^3 +Pressure: 0.304700E-05 au 0.896457E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1060748E+03 H energy change -1.5231955E-03 H +gradient norm 2.5920697E-02 H/a0 max. gradient 2.5047479E-03 H/a0 +step length 4.1237417E-01 a0 max. step 2.6952686E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 90 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060591E+04 0.00000000E+00 0.83567926E-01 + 2 -0.11060361E+04 0.22951211E-01 0.53779515E+00 + 3 -0.11048631E+04 0.11730515E+01 0.40563328E+00 + 4 -0.11053607E+04 -0.49769020E+00 0.17341544E+00 + 5 -0.11059733E+04 -0.61251981E+00 0.17415186E+00 + 6 -0.11060096E+04 -0.36365519E-01 0.26007594E+00 + 7 -0.11058767E+04 0.13297773E+00 0.24161410E+00 + 8 -0.11059281E+04 -0.51434033E-01 0.12380174E+00 + 9 -0.11060420E+04 -0.11392155E+00 0.68504797E-01 + 10 -0.11060521E+04 -0.10091745E-01 0.97947050E-01 + 11 -0.11060432E+04 0.88549262E-02 0.52503473E-01 + 12 -0.11060549E+04 -0.11666059E-01 0.51559312E-01 + 13 -0.11060552E+04 -0.28461480E-03 0.36511414E-01 + 14 -0.11060583E+04 -0.31282189E-02 0.40196880E-02 + 15 -0.11060606E+04 -0.22784567E-02 0.22085199E-01 + 16 -0.11060601E+04 0.53757747E-03 0.10173771E-01 + 17 -0.11060603E+04 -0.27523355E-03 0.86229253E-02 + 18 -0.11060605E+04 -0.20684463E-03 0.83578359E-02 + 19 -0.11060606E+04 -0.10989980E-04 0.91397009E-02 + 20 -0.11060605E+04 0.10081483E-03 0.61549189E-03 + 21 -0.11060606E+04 -0.16891546E-03 0.17522985E-02 + 22 -0.11060606E+04 0.80978996E-05 0.50384786E-03 + 23 -0.11060606E+04 -0.85204879E-05 0.50014395E-03 + 24 -0.11060606E+04 -0.19775871E-06 0.77897258E-03 + 25 -0.11060606E+04 0.12972750E-05 0.87564007E-03 + 26 -0.11060606E+04 0.66837583E-06 0.35819980E-03 + 27 -0.11060606E+04 -0.20906634E-05 0.13895245E-03 + 28 -0.11060606E+04 -0.18550395E-06 0.10609784E-03 + 29 -0.11060606E+04 -0.37283371E-07 0.22329260E-04 + 30 -0.11060606E+04 -0.39188762E-07 0.16819410E-04 + 31 -0.11060606E+04 -0.13883437E-08 0.20702451E-05 + +Total Energy: -1106.0606280081 H -30097.4410 eV +Extrapolated to 0K: -1106.0685028977 H -30097.6553 eV +Total Mermin free energy: -1106.0763777873 H -30097.8696 eV +Force related energy: -1106.0763777873 H -30097.8696 eV + +Volume: 0.510263E+05 au^3 0.756132E+04 A^3 +Pressure: 0.325182E-05 au 0.956718E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1060764E+03 H energy change -1.5691744E-03 H +gradient norm 2.6884880E-02 H/a0 max. gradient 4.7301792E-03 H/a0 +step length 3.9857931E-01 a0 max. step 2.6315381E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 91 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060606E+04 0.00000000E+00 0.88542417E-01 + 2 -0.11060412E+04 0.19379457E-01 0.54191467E+00 + 3 -0.11050622E+04 0.97907012E+00 0.39841218E+00 + 4 -0.11056492E+04 -0.58698435E+00 0.18187343E+00 + 5 -0.11059869E+04 -0.33776946E+00 0.15520655E+00 + 6 -0.11060232E+04 -0.36234104E-01 0.28521192E+00 + 7 -0.11058559E+04 0.16724519E+00 0.28008638E+00 + 8 -0.11058606E+04 -0.46964526E-02 0.97239849E-01 + 9 -0.11060458E+04 -0.18513327E+00 0.74728329E-01 + 10 -0.11060544E+04 -0.86849375E-02 0.15623942E+00 + 11 -0.11060013E+04 0.53121406E-01 0.72448621E-01 + 12 -0.11060556E+04 -0.54267164E-01 0.39402267E-01 + 13 -0.11060593E+04 -0.36985436E-02 0.55277199E-01 + 14 -0.11060567E+04 0.25970597E-02 0.10061308E-01 + 15 -0.11060620E+04 -0.52774406E-02 0.25188135E-01 + 16 -0.11060612E+04 0.73029721E-03 0.12472324E-01 + 17 -0.11060618E+04 -0.55268264E-03 0.11414936E-01 + 18 -0.11060620E+04 -0.21273556E-03 0.50584895E-02 + 19 -0.11060621E+04 -0.13012168E-03 0.11520479E-01 + 20 -0.11060620E+04 0.12588964E-03 0.58905537E-03 + 21 -0.11060622E+04 -0.18168278E-03 0.36714808E-02 + 22 -0.11060621E+04 0.35305894E-04 0.39798710E-03 + 23 -0.11060622E+04 -0.35591957E-04 0.13126514E-02 + 24 -0.11060622E+04 0.37583625E-05 0.24512097E-03 + 25 -0.11060622E+04 -0.40895134E-05 0.91675329E-04 + 26 -0.11060622E+04 -0.77487812E-07 0.38160794E-03 + 27 -0.11060622E+04 0.31751642E-06 0.15851959E-03 + 28 -0.11060622E+04 -0.23812163E-06 0.72897374E-04 + 29 -0.11060622E+04 -0.94098596E-07 0.32228676E-04 + 30 -0.11060622E+04 0.54787961E-08 0.24694711E-05 + +Total Energy: -1106.0621822435 H -30097.4833 eV +Extrapolated to 0K: -1106.0700568858 H -30097.6976 eV +Total Mermin free energy: -1106.0779315281 H -30097.9119 eV +Force related energy: -1106.0779315281 H -30097.9119 eV + +Volume: 0.509870E+05 au^3 0.755550E+04 A^3 +Pressure: 0.396744E-05 au 0.116726E+09 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1060779E+03 H energy change -1.5537408E-03 H +gradient norm 2.6577477E-02 H/a0 max. gradient 5.6011835E-03 H/a0 +step length 3.9239565E-01 a0 max. step 2.5438749E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 92 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060622E+04 0.00000000E+00 0.75186501E-01 + 2 -0.11060492E+04 0.12973775E-01 0.53282654E+00 + 3 -0.11051839E+04 0.86533386E+00 0.27551487E+00 + 4 -0.11058747E+04 -0.69082378E+00 0.13061955E+00 + 5 -0.11060203E+04 -0.14556250E+00 0.20729043E+00 + 6 -0.11059780E+04 0.42273687E-01 0.29550705E+00 + 7 -0.11058488E+04 0.12920000E+00 0.26019560E+00 + 8 -0.11058861E+04 -0.37353392E-01 0.71000094E-01 + 9 -0.11060550E+04 -0.16887922E+00 0.17145380E+00 + 10 -0.11060399E+04 0.15157314E-01 0.10401695E+00 + 11 -0.11060445E+04 -0.46164162E-02 0.29034768E-01 + 12 -0.11060621E+04 -0.17609910E-01 0.41764493E-01 + 13 -0.11060612E+04 0.88817917E-03 0.17151161E-01 + 14 -0.11060632E+04 -0.19664026E-02 0.16596964E-01 + 15 -0.11060631E+04 0.28698641E-04 0.11782535E-01 + 16 -0.11060634E+04 -0.26358282E-03 0.58292037E-02 + 17 -0.11060636E+04 -0.23917262E-03 0.11391683E-01 + 18 -0.11060635E+04 0.10300464E-03 0.99331556E-03 + 19 -0.11060637E+04 -0.15964016E-03 0.30635741E-02 + 20 -0.11060637E+04 0.21645168E-04 0.55099931E-02 + 21 -0.11060637E+04 0.95191806E-05 0.10414182E-02 + 22 -0.11060637E+04 -0.29996294E-04 0.10821980E-02 + 23 -0.11060637E+04 0.22785298E-06 0.34965172E-03 + 24 -0.11060637E+04 -0.27076910E-05 0.44551219E-03 + 25 -0.11060637E+04 0.44581816E-06 0.51657756E-03 + 26 -0.11060637E+04 0.30070601E-06 0.64125418E-04 + 27 -0.11060637E+04 -0.74926356E-06 0.14901972E-03 + 28 -0.11060637E+04 0.66180974E-07 0.22267177E-04 + 29 -0.11060637E+04 -0.80389782E-07 0.15643753E-04 + 30 -0.11060637E+04 0.44281023E-08 0.91686535E-05 + +Total Energy: -1106.0636990733 H -30097.5246 eV +Extrapolated to 0K: -1106.0715732424 H -30097.7389 eV +Total Mermin free energy: -1106.0794474116 H -30097.9531 eV +Force related energy: -1106.0794474116 H -30097.9531 eV + +Volume: 0.509475E+05 au^3 0.754964E+04 A^3 +Pressure: 0.500838E-05 au 0.147352E+09 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1060794E+03 H energy change -1.5158835E-03 H +gradient norm 2.5662134E-02 H/a0 max. gradient 3.7233051E-03 H/a0 +step length 3.8545532E-01 a0 max. step 2.4046650E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 93 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060637E+04 0.00000000E+00 0.51139749E-01 + 2 -0.11060575E+04 0.62102210E-02 0.51255996E+00 + 3 -0.11051164E+04 0.94105943E+00 0.16597735E+00 + 4 -0.11060032E+04 -0.88677305E+00 0.33780162E-01 + 5 -0.11060619E+04 -0.58703413E-01 0.21245341E+00 + 6 -0.11059867E+04 0.75184749E-01 0.15557354E+00 + 7 -0.11060208E+04 -0.34118080E-01 0.13905815E+00 + 8 -0.11060200E+04 0.88127888E-03 0.19193422E+00 + 9 -0.11060127E+04 0.72469037E-02 0.16171586E+00 + 10 -0.11060030E+04 0.97412421E-02 0.33646392E-01 + 11 -0.11060637E+04 -0.60730057E-01 0.34203431E-01 + 12 -0.11060638E+04 -0.12140774E-03 0.58604464E-01 + 13 -0.11060607E+04 0.30810751E-02 0.20424746E-01 + 14 -0.11060641E+04 -0.34033209E-02 0.19810029E-01 + 15 -0.11060644E+04 -0.26344531E-03 0.41513384E-02 + 16 -0.11060652E+04 -0.78740535E-03 0.52702051E-02 + 17 -0.11060652E+04 0.20754041E-04 0.11232089E-01 + 18 -0.11060650E+04 0.17902213E-03 0.20104369E-02 + 19 -0.11060652E+04 -0.21696775E-03 0.31197715E-02 + 20 -0.11060652E+04 0.12016278E-04 0.30559761E-02 + 21 -0.11060652E+04 -0.58144269E-06 0.60876635E-03 + 22 -0.11060652E+04 -0.15319044E-04 0.42984562E-03 + 23 -0.11060652E+04 -0.48839047E-06 0.79349711E-03 + 24 -0.11060652E+04 0.11442016E-05 0.19753102E-03 + 25 -0.11060652E+04 -0.12622972E-05 0.14147926E-03 + 26 -0.11060652E+04 -0.86013415E-07 0.17877186E-03 + 27 -0.11060652E+04 0.10626491E-06 0.37655168E-04 + 28 -0.11060652E+04 -0.13721115E-06 0.13348310E-04 + 29 -0.11060652E+04 0.18906121E-08 0.52737026E-05 + +Total Energy: -1106.0652161467 H -30097.5659 eV +Extrapolated to 0K: -1106.0730896506 H -30097.7801 eV +Total Mermin free energy: -1106.0809631545 H -30097.9944 eV +Force related energy: -1106.0809631545 H -30097.9944 eV + +Volume: 0.509129E+05 au^3 0.754452E+04 A^3 +Pressure: 0.592151E-05 au 0.174217E+09 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1060810E+03 H energy change -1.5157429E-03 H +gradient norm 2.6392614E-02 H/a0 max. gradient 2.6347941E-03 H/a0 +step length 3.7497546E-01 a0 max. step 2.2746971E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 94 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060652E+04 0.00000000E+00 0.31107982E-01 + 2 -0.11060640E+04 0.11894834E-02 0.45872959E+00 + 3 -0.11053246E+04 0.73946557E+00 0.14401113E+00 + 4 -0.11060268E+04 -0.70224520E+00 0.34249632E-01 + 5 -0.11060644E+04 -0.37598305E-01 0.12787179E+00 + 6 -0.11060409E+04 0.23507280E-01 0.51514256E-01 + 7 -0.11060632E+04 -0.22261672E-01 0.89677720E-01 + 8 -0.11060497E+04 0.13508974E-01 0.68550491E-01 + 9 -0.11060586E+04 -0.89254450E-02 0.14851387E-01 + 10 -0.11060664E+04 -0.78576152E-02 0.62634046E-01 + 11 -0.11060591E+04 0.73651574E-02 0.15479392E-01 + 12 -0.11060666E+04 -0.75071281E-02 0.89945464E-02 + 13 -0.11060667E+04 -0.16696033E-03 0.16857787E-01 + 14 -0.11060661E+04 0.61195548E-03 0.49162153E-02 + 15 -0.11060668E+04 -0.65948559E-03 0.99607267E-02 + 16 -0.11060667E+04 0.91804368E-04 0.55115633E-02 + 17 -0.11060668E+04 -0.77165688E-04 0.28955466E-02 + 18 -0.11060668E+04 -0.42267792E-04 0.41481766E-02 + 19 -0.11060668E+04 0.74228917E-05 0.17628271E-02 + 20 -0.11060668E+04 -0.18798590E-04 0.24080300E-02 + 21 -0.11060668E+04 0.20678906E-05 0.33664333E-03 + 22 -0.11060668E+04 -0.52743280E-05 0.70573152E-03 + 23 -0.11060668E+04 0.42025226E-06 0.96489246E-04 + 24 -0.11060668E+04 -0.64671190E-06 0.18252365E-03 + 25 -0.11060668E+04 0.12145324E-06 0.76837295E-04 + 26 -0.11060668E+04 -0.92297796E-07 0.54705086E-05 + +Total Energy: -1106.0668319876 H -30097.6098 eV +Extrapolated to 0K: -1106.0747046799 H -30097.8241 eV +Total Mermin free energy: -1106.0825773722 H -30098.0383 eV +Force related energy: -1106.0825773722 H -30098.0383 eV + +Volume: 0.508881E+05 au^3 0.754084E+04 A^3 +Pressure: 0.636956E-05 au 0.187399E+09 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1060826E+03 H energy change -1.6142178E-03 H +gradient norm 2.8889630E-02 H/a0 max. gradient 4.0556566E-03 H/a0 +step length 3.6139323E-01 a0 max. step 2.5503238E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 95 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060668E+04 0.00000000E+00 0.40416495E-01 + 2 -0.11060661E+04 0.73848538E-03 0.47915732E+00 + 3 -0.11056200E+04 0.44605308E+00 0.15168777E+00 + 4 -0.11060354E+04 -0.41534358E+00 0.27444646E-01 + 5 -0.11060673E+04 -0.31935848E-01 0.28202590E+00 + 6 -0.11058830E+04 0.18431478E+00 0.40056535E-01 + 7 -0.11060656E+04 -0.18258523E+00 0.10067330E+00 + 8 -0.11060524E+04 0.13163615E-01 0.12529369E+00 + 9 -0.11060394E+04 0.13053252E-01 0.52325333E-01 + 10 -0.11060662E+04 -0.26844878E-01 0.41101470E-01 + 11 -0.11060658E+04 0.39525435E-03 0.23381191E-01 + 12 -0.11060678E+04 -0.19342675E-02 0.23125389E-01 + 13 -0.11060674E+04 0.40058230E-03 0.25541235E-01 + 14 -0.11060680E+04 -0.61364771E-03 0.15920590E-01 + 15 -0.11060683E+04 -0.29950738E-03 0.19925372E-01 + 16 -0.11060681E+04 0.17765195E-03 0.21315900E-02 + 17 -0.11060685E+04 -0.45412638E-03 0.11182265E-01 + 18 -0.11060684E+04 0.13349304E-03 0.13467410E-02 + 19 -0.11060685E+04 -0.13644526E-03 0.77046894E-03 + 20 -0.11060686E+04 -0.21061355E-05 0.26691363E-02 + 21 -0.11060685E+04 0.10030848E-04 0.18283380E-03 + 22 -0.11060686E+04 -0.10577962E-04 0.49661117E-03 + 23 -0.11060686E+04 0.22663176E-06 0.15954019E-03 + 24 -0.11060686E+04 -0.23153439E-06 0.17087715E-03 + 25 -0.11060686E+04 0.52099494E-07 0.17960197E-03 + 26 -0.11060686E+04 -0.41040948E-08 0.13095655E-04 + 27 -0.11060686E+04 -0.65494078E-07 0.22893484E-04 + 28 -0.11060686E+04 0.40438408E-08 0.47505528E-05 + +Total Energy: -1106.0685519938 H -30097.6567 eV +Extrapolated to 0K: -1106.0764239275 H -30097.8709 eV +Total Mermin free energy: -1106.0842958611 H -30098.0851 eV +Force related energy: -1106.0842958611 H -30098.0851 eV + +Volume: 0.508731E+05 au^3 0.753861E+04 A^3 +Pressure: 0.592729E-05 au 0.174387E+09 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1060843E+03 H energy change -1.7184889E-03 H +gradient norm 3.0223236E-02 H/a0 max. gradient 6.2559447E-03 H/a0 +step length 3.6170663E-01 a0 max. step 2.9563668E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 96 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060686E+04 0.00000000E+00 0.37145196E-01 + 2 -0.11060669E+04 0.16149773E-02 0.46763748E+00 + 3 -0.11055038E+04 0.56314855E+00 0.46169839E-01 + 4 -0.11060677E+04 -0.56388216E+00 0.12784668E+00 + 5 -0.11060531E+04 0.14605597E-01 0.19527902E+00 + 6 -0.11059589E+04 0.94132373E-01 0.47678511E-01 + 7 -0.11060670E+04 -0.10806529E+00 0.15078098E+00 + 8 -0.11060339E+04 0.33141793E-01 0.71986732E-01 + 9 -0.11060636E+04 -0.29777029E-01 0.37896742E-01 + 10 -0.11060674E+04 -0.37669177E-02 0.55058641E-01 + 11 -0.11060646E+04 0.28073371E-02 0.26529224E-01 + 12 -0.11060690E+04 -0.44300544E-02 0.27303419E-01 + 13 -0.11060694E+04 -0.34819941E-03 0.18368586E-01 + 14 -0.11060697E+04 -0.37344345E-03 0.11374002E-01 + 15 -0.11060701E+04 -0.31062696E-03 0.13815905E-01 + 16 -0.11060699E+04 0.11276989E-03 0.21023241E-02 + 17 -0.11060703E+04 -0.31340271E-03 0.11701420E-01 + 18 -0.11060701E+04 0.12820425E-03 0.95570965E-03 + 19 -0.11060703E+04 -0.13258079E-03 0.64483155E-03 + 20 -0.11060703E+04 -0.98837813E-06 0.23872019E-02 + 21 -0.11060703E+04 0.10650056E-04 0.25675026E-03 + 22 -0.11060703E+04 -0.11040975E-04 0.27768484E-03 + 23 -0.11060703E+04 0.41079602E-08 0.10195157E-03 + 24 -0.11060703E+04 -0.11503539E-06 0.38010054E-04 + 25 -0.11060703E+04 -0.16344075E-07 0.10256458E-03 + 26 -0.11060703E+04 0.25041118E-07 0.17151821E-04 + 27 -0.11060703E+04 -0.23762823E-07 0.91777800E-05 + +Total Energy: -1106.0702615942 H -30097.7032 eV +Extrapolated to 0K: -1106.0781329907 H -30097.9174 eV +Total Mermin free energy: -1106.0860043873 H -30098.1316 eV +Force related energy: -1106.0860043873 H -30098.1316 eV + +Volume: 0.508651E+05 au^3 0.753743E+04 A^3 +Pressure: 0.481917E-05 au 0.141785E+09 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1060860E+03 H energy change -1.7085261E-03 H +gradient norm 2.8771719E-02 H/a0 max. gradient 5.1154302E-03 H/a0 +step length 3.5680835E-01 a0 max. step 3.1078801E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 97 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060703E+04 0.00000000E+00 0.22751498E-01 + 2 -0.11060707E+04 -0.40976988E-03 0.39879614E+00 + 3 -0.11057075E+04 0.36322117E+00 0.44336361E-01 + 4 -0.11060687E+04 -0.36124334E+00 0.15721265E+00 + 5 -0.11060259E+04 0.42800242E-01 0.15179435E+00 + 6 -0.11060467E+04 -0.20849797E-01 0.32932508E-01 + 7 -0.11060706E+04 -0.23829782E-01 0.14614783E+00 + 8 -0.11060138E+04 0.56816233E-01 0.39562732E-01 + 9 -0.11060690E+04 -0.55197031E-01 0.13073149E-01 + 10 -0.11060716E+04 -0.26145419E-02 0.54816459E-01 + 11 -0.11060688E+04 0.27320272E-02 0.27675173E-02 + 12 -0.11060718E+04 -0.29850591E-02 0.22231499E-01 + 13 -0.11060704E+04 0.14471975E-02 0.61590393E-02 + 14 -0.11060718E+04 -0.14338532E-02 0.37658911E-02 + 15 -0.11060718E+04 -0.91878806E-05 0.79670627E-03 + 16 -0.11060718E+04 -0.17590798E-04 0.75536699E-02 + 17 -0.11060717E+04 0.90561459E-04 0.35523602E-03 + 18 -0.11060718E+04 -0.91098151E-04 0.23540151E-02 + 19 -0.11060718E+04 0.10642261E-04 0.33911928E-03 + 20 -0.11060718E+04 -0.10650130E-04 0.23003251E-02 + 21 -0.11060718E+04 0.81471007E-05 0.20275803E-03 + 22 -0.11060718E+04 -0.81700712E-05 0.10974354E-03 + 23 -0.11060718E+04 -0.83667828E-07 0.58115119E-04 + 24 -0.11060718E+04 0.40331543E-08 0.14617474E-03 + 25 -0.11060718E+04 -0.18732180E-07 0.94522286E-04 + 26 -0.11060718E+04 0.21258302E-07 0.39018977E-04 + 27 -0.11060718E+04 -0.34670620E-07 0.20349492E-04 + 28 -0.11060718E+04 0.17389311E-07 0.12453429E-04 + 29 -0.11060718E+04 -0.81436156E-08 0.37216324E-05 + +Total Energy: -1106.0718353414 H -30097.7460 eV +Extrapolated to 0K: -1106.0797065576 H -30097.9602 eV +Total Mermin free energy: -1106.0875777739 H -30098.1744 eV +Force related energy: -1106.0875777739 H -30098.1744 eV + +Volume: 0.508573E+05 au^3 0.753627E+04 A^3 +Pressure: 0.348192E-05 au 0.102442E+09 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1060876E+03 H energy change -1.5733866E-03 H +gradient norm 2.6330293E-02 H/a0 max. gradient 1.9310049E-03 H/a0 +step length 3.5103525E-01 a0 max. step 3.0322877E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 98 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060718E+04 0.00000000E+00 0.11587632E-01 + 2 -0.11060730E+04 -0.11551023E-02 0.21815354E+00 + 3 -0.11059908E+04 0.82225535E-01 0.42422362E-01 + 4 -0.11060690E+04 -0.78204569E-01 0.79317223E-01 + 5 -0.11060542E+04 0.14756209E-01 0.17104792E+00 + 6 -0.11060062E+04 0.47968511E-01 0.83411516E-02 + 7 -0.11060731E+04 -0.66897686E-01 0.13485893E+00 + 8 -0.11060366E+04 0.36539588E-01 0.35944265E-01 + 9 -0.11060700E+04 -0.33412571E-01 0.13137714E-01 + 10 -0.11060731E+04 -0.30382793E-02 0.34091809E-01 + 11 -0.11060710E+04 0.20529474E-02 0.29698415E-02 + 12 -0.11060732E+04 -0.22437062E-02 0.29283733E-01 + 13 -0.11060723E+04 0.95433175E-03 0.11747426E-01 + 14 -0.11060730E+04 -0.70925497E-03 0.29163370E-02 + 15 -0.11060732E+04 -0.24130564E-03 0.95571736E-03 + 16 -0.11060733E+04 -0.10538739E-04 0.77652150E-02 + 17 -0.11060732E+04 0.83012004E-04 0.43449024E-03 + 18 -0.11060733E+04 -0.84229452E-04 0.40497780E-02 + 19 -0.11060732E+04 0.20938308E-04 0.25731458E-03 + 20 -0.11060733E+04 -0.21076876E-04 0.28247547E-02 + 21 -0.11060732E+04 0.14817304E-04 0.15520483E-03 + 22 -0.11060733E+04 -0.14886369E-04 0.98202277E-04 + 23 -0.11060733E+04 -0.14106263E-08 0.11115217E-03 + 24 -0.11060733E+04 0.27264377E-07 0.25692911E-04 + 25 -0.11060733E+04 -0.39134648E-07 0.28435775E-04 + 26 -0.11060733E+04 -0.18465016E-08 0.10872258E-04 + 27 -0.11060733E+04 0.81981852E-08 0.79668151E-05 + +Total Energy: -1106.0732526611 H -30097.7846 eV +Extrapolated to 0K: -1106.0811239190 H -30097.9988 eV +Total Mermin free energy: -1106.0889951770 H -30098.2129 eV +Force related energy: -1106.0889951770 H -30098.2129 eV + +Volume: 0.508457E+05 au^3 0.753456E+04 A^3 +Pressure: 0.264311E-05 au 0.777628E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1060890E+03 H energy change -1.4174031E-03 H +gradient norm 2.5465723E-02 H/a0 max. gradient 2.6194660E-03 H/a0 +step length 3.2667222E-01 a0 max. step 2.5381316E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 99 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060733E+04 0.00000000E+00 0.44834397E-01 + 2 -0.11060706E+04 0.26861412E-02 0.50510467E+00 + 3 -0.11055290E+04 0.54156589E+00 0.90414641E-01 + 4 -0.11060606E+04 -0.53164487E+00 0.55433852E-01 + 5 -0.11060676E+04 -0.69911520E-02 0.20145183E+00 + 6 -0.11060075E+04 0.60164605E-01 0.14654315E+00 + 7 -0.11060403E+04 -0.32859939E-01 0.10427611E+00 + 8 -0.11060529E+04 -0.12600673E-01 0.16933743E+00 + 9 -0.11060394E+04 0.13534790E-01 0.15360988E+00 + 10 -0.11060272E+04 0.12234157E-01 0.11797722E+00 + 11 -0.11060541E+04 -0.26980362E-01 0.47952096E-01 + 12 -0.11060712E+04 -0.17022871E-01 0.53930515E-01 + 13 -0.11060710E+04 0.14602435E-03 0.17707871E-01 + 14 -0.11060742E+04 -0.32035713E-02 0.10002410E-01 + 15 -0.11060743E+04 -0.11320867E-03 0.61116794E-02 + 16 -0.11060745E+04 -0.16834254E-03 0.10318473E-01 + 17 -0.11060744E+04 0.64886736E-04 0.10791579E-01 + 18 -0.11060744E+04 0.43662214E-04 0.15627272E-02 + 19 -0.11060745E+04 -0.13780065E-03 0.35561067E-02 + 20 -0.11060745E+04 0.17450876E-04 0.26530707E-02 + 21 -0.11060745E+04 -0.72229079E-05 0.27283563E-03 + 22 -0.11060745E+04 -0.14885696E-04 0.42027320E-03 + 23 -0.11060745E+04 0.26721409E-06 0.34825023E-03 + 24 -0.11060745E+04 -0.17671800E-06 0.11398466E-03 + 25 -0.11060745E+04 -0.17081175E-06 0.11996564E-03 + 26 -0.11060745E+04 -0.59021659E-08 0.29483078E-04 + 27 -0.11060745E+04 -0.25650706E-07 0.59985838E-04 + 28 -0.11060745E+04 0.11242264E-07 0.39300167E-04 + 29 -0.11060745E+04 -0.42305146E-08 0.33051235E-05 + +Total Energy: -1106.0745400552 H -30097.8196 eV +Extrapolated to 0K: -1106.0824114474 H -30098.0338 eV +Total Mermin free energy: -1106.0902828397 H -30098.2480 eV +Force related energy: -1106.0902828397 H -30098.2480 eV + +Volume: 0.508264E+05 au^3 0.753170E+04 A^3 +Pressure: 0.232215E-05 au 0.683200E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1060903E+03 H energy change -1.2876627E-03 H +gradient norm 2.5110576E-02 H/a0 max. gradient 4.3983328E-03 H/a0 +step length 3.1743343E-01 a0 max. step 2.2040271E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 100 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060745E+04 0.00000000E+00 0.62239000E-01 + 2 -0.11060676E+04 0.69534806E-02 0.52264164E+00 + 3 -0.11053683E+04 0.69933124E+00 0.26689895E+00 + 4 -0.11058596E+04 -0.49130701E+00 0.77144562E-01 + 5 -0.11060667E+04 -0.20718335E+00 0.23057098E+00 + 6 -0.11060381E+04 0.28662925E-01 0.20442031E+00 + 7 -0.11060010E+04 0.37077422E-01 0.16224992E+00 + 8 -0.11060131E+04 -0.12087190E-01 0.12840610E+00 + 9 -0.11060394E+04 -0.26316813E-01 0.13482739E+00 + 10 -0.11060380E+04 0.14237638E-02 0.13091466E+00 + 11 -0.11060616E+04 -0.23590273E-01 0.25441229E-01 + 12 -0.11060747E+04 -0.13114132E-01 0.41711719E-01 + 13 -0.11060716E+04 0.31132834E-02 0.23005102E-01 + 14 -0.11060752E+04 -0.35793510E-02 0.15946495E-01 + 15 -0.11060753E+04 -0.12279390E-03 0.18505907E-01 + 16 -0.11060751E+04 0.14825642E-03 0.24173234E-02 + 17 -0.11060757E+04 -0.58920229E-03 0.12493340E-01 + 18 -0.11060755E+04 0.20580231E-03 0.19716479E-02 + 19 -0.11060757E+04 -0.21047461E-03 0.58324317E-02 + 20 -0.11060757E+04 0.32693331E-04 0.44411436E-02 + 21 -0.11060757E+04 -0.61761161E-05 0.66609943E-03 + 22 -0.11060757E+04 -0.32009904E-04 0.21533310E-03 + 23 -0.11060757E+04 -0.76374999E-06 0.24577854E-03 + 24 -0.11060757E+04 0.49227992E-07 0.25075502E-03 + 25 -0.11060757E+04 0.45769639E-07 0.26191792E-03 + 26 -0.11060757E+04 0.77686764E-08 0.35503196E-04 + 27 -0.11060757E+04 -0.16248100E-06 0.11477690E-03 + 28 -0.11060757E+04 0.40701707E-07 0.13271805E-04 + 29 -0.11060757E+04 -0.30242973E-07 0.18119928E-04 + 30 -0.11060757E+04 -0.31238869E-08 0.23098885E-05 + +Total Energy: -1106.0757307764 H -30097.8520 eV +Extrapolated to 0K: -1106.0836021975 H -30098.0662 eV +Total Mermin free energy: -1106.0914736187 H -30098.2804 eV +Force related energy: -1106.0914736187 H -30098.2804 eV + +Volume: 0.508022E+05 au^3 0.752812E+04 A^3 +Pressure: 0.275784E-05 au 0.811384E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1060915E+03 H energy change -1.1907790E-03 H +gradient norm 2.3535000E-02 H/a0 max. gradient 3.9365790E-03 H/a0 +step length 2.8602371E-01 a0 max. step 1.9851678E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 101 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060757E+04 0.00000000E+00 0.67427243E-01 + 2 -0.11060679E+04 0.78789704E-02 0.52787381E+00 + 3 -0.11055288E+04 0.53901847E+00 0.14510249E+00 + 4 -0.11060359E+04 -0.50709923E+00 0.87530082E-01 + 5 -0.11060594E+04 -0.23450077E-01 0.20743513E+00 + 6 -0.11059973E+04 0.62035394E-01 0.27449669E+00 + 7 -0.11059403E+04 0.57008695E-01 0.24404176E+00 + 8 -0.11059345E+04 0.58374302E-02 0.70621671E-01 + 9 -0.11060673E+04 -0.13277762E+00 0.85801500E-01 + 10 -0.11060639E+04 0.33594952E-02 0.61485991E-01 + 11 -0.11060705E+04 -0.65774343E-02 0.71070578E-02 + 12 -0.11060767E+04 -0.62321861E-02 0.61528511E-01 + 13 -0.11060685E+04 0.82500861E-02 0.17172382E-01 + 14 -0.11060765E+04 -0.79717623E-02 0.14315940E-01 + 15 -0.11060764E+04 0.31560920E-04 0.16493053E-01 + 16 -0.11060765E+04 -0.62352220E-04 0.39097849E-02 + 17 -0.11060768E+04 -0.31280948E-03 0.76471781E-02 + 18 -0.11060767E+04 0.10251844E-03 0.12936864E-02 + 19 -0.11060768E+04 -0.11773064E-03 0.31089104E-02 + 20 -0.11060768E+04 0.17734548E-04 0.32726994E-02 + 21 -0.11060768E+04 -0.81917512E-05 0.78426128E-03 + 22 -0.11060768E+04 -0.10926831E-04 0.81561895E-03 + 23 -0.11060768E+04 0.12348528E-06 0.36531365E-03 + 24 -0.11060768E+04 -0.98578312E-06 0.20519169E-03 + 25 -0.11060768E+04 -0.18485184E-06 0.40944076E-03 + 26 -0.11060768E+04 0.31782838E-06 0.35272943E-04 + 27 -0.11060768E+04 -0.36298798E-06 0.99951689E-04 + 28 -0.11060768E+04 0.18330638E-07 0.24859218E-04 + 29 -0.11060768E+04 -0.17419552E-07 0.67446160E-05 + +Total Energy: -1106.0768118382 H -30097.8814 eV +Extrapolated to 0K: -1106.0846831586 H -30098.0956 eV +Total Mermin free energy: -1106.0925544789 H -30098.3098 eV +Force related energy: -1106.0925544789 H -30098.3098 eV + +Volume: 0.507708E+05 au^3 0.752346E+04 A^3 +Pressure: 0.317109E-05 au 0.932966E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1060926E+03 H energy change -1.0808603E-03 H +gradient norm 2.1392334E-02 H/a0 max. gradient 1.9953869E-03 H/a0 +step length 2.9182493E-01 a0 max. step 1.8559069E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 102 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060768E+04 0.00000000E+00 0.40180369E-01 + 2 -0.11060728E+04 0.39636649E-02 0.48548754E+00 + 3 -0.11051868E+04 0.88605315E+00 0.11163173E+00 + 4 -0.11060424E+04 -0.85561261E+00 0.42707151E-01 + 5 -0.11060740E+04 -0.31603647E-01 0.12297335E+00 + 6 -0.11060455E+04 0.28560357E-01 0.49125722E-01 + 7 -0.11060741E+04 -0.28663027E-01 0.13756478E+00 + 8 -0.11060407E+04 0.33460162E-01 0.82758491E-01 + 9 -0.11060637E+04 -0.23032128E-01 0.52009331E-01 + 10 -0.11060716E+04 -0.79190950E-02 0.46092943E-01 + 11 -0.11060753E+04 -0.37068509E-02 0.24815429E-01 + 12 -0.11060766E+04 -0.13003183E-02 0.35746148E-01 + 13 -0.11060755E+04 0.11048786E-02 0.11355315E-01 + 14 -0.11060775E+04 -0.19942773E-02 0.13383682E-01 + 15 -0.11060775E+04 -0.17969262E-04 0.11887394E-01 + 16 -0.11060776E+04 -0.47173545E-04 0.25266804E-02 + 17 -0.11060777E+04 -0.16776440E-03 0.17221400E-02 + 18 -0.11060777E+04 -0.33862832E-05 0.59052020E-02 + 19 -0.11060777E+04 0.47236814E-04 0.87965780E-03 + 20 -0.11060777E+04 -0.50875867E-04 0.91483277E-03 + 21 -0.11060777E+04 0.73236833E-07 0.85665551E-03 + 22 -0.11060777E+04 -0.58805540E-06 0.19703440E-03 + 23 -0.11060777E+04 -0.77192180E-06 0.98862654E-04 + 24 -0.11060777E+04 -0.85330157E-07 0.76933473E-04 + 25 -0.11060777E+04 0.35083758E-08 0.74736675E-04 + 26 -0.11060777E+04 0.48105449E-08 0.15241002E-04 + 27 -0.11060777E+04 -0.48707989E-08 0.17247347E-04 + 28 -0.11060777E+04 0.46782134E-08 0.63740180E-05 + +Total Energy: -1106.0777428740 H -30097.9067 eV +Extrapolated to 0K: -1106.0856139734 H -30098.1209 eV +Total Mermin free energy: -1106.0934850727 H -30098.3351 eV +Force related energy: -1106.0934850727 H -30098.3351 eV + +Volume: 0.507430E+05 au^3 0.751933E+04 A^3 +Pressure: 0.402788E-05 au 0.118504E+09 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1060935E+03 H energy change -9.3059378E-04 H +gradient norm 2.0660815E-02 H/a0 max. gradient 2.3409859E-03 H/a0 +step length 2.2912152E-01 a0 max. step 1.5376322E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 103 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060777E+04 0.00000000E+00 0.24385681E-01 + 2 -0.11060769E+04 0.86910693E-03 0.43001938E+00 + 3 -0.11054775E+04 0.59938843E+00 0.84209615E-01 + 4 -0.11060605E+04 -0.58306274E+00 0.27780602E-01 + 5 -0.11060766E+04 -0.16088531E-01 0.13659515E+00 + 6 -0.11060592E+04 0.17462804E-01 0.29382318E-01 + 7 -0.11060767E+04 -0.17567953E-01 0.71189087E-01 + 8 -0.11060699E+04 0.68157697E-02 0.10199589E+00 + 9 -0.11060680E+04 0.19604609E-02 0.94727822E-02 + 10 -0.11060784E+04 -0.10414612E-01 0.36896576E-01 + 11 -0.11060767E+04 0.17053852E-02 0.11404730E-01 + 12 -0.11060784E+04 -0.17409732E-02 0.74764666E-02 + 13 -0.11060785E+04 -0.65253289E-04 0.16356806E-01 + 14 -0.11060782E+04 0.31795229E-03 0.34635572E-02 + 15 -0.11060786E+04 -0.39317717E-03 0.51681677E-02 + 16 -0.11060785E+04 0.18261616E-04 0.39725550E-02 + 17 -0.11060786E+04 -0.15545678E-04 0.53355790E-02 + 18 -0.11060785E+04 0.13883370E-04 0.23098618E-02 + 19 -0.11060786E+04 -0.30283609E-04 0.29903029E-02 + 20 -0.11060786E+04 0.11464390E-05 0.75018588E-03 + 21 -0.11060786E+04 -0.78965554E-05 0.25066250E-03 + 22 -0.11060786E+04 -0.61033597E-06 0.30174906E-03 + 23 -0.11060786E+04 -0.92681375E-07 0.36440231E-04 + 24 -0.11060786E+04 -0.11108455E-06 0.22569016E-04 + 25 -0.11060786E+04 0.86197360E-09 0.89930588E-04 + 26 -0.11060786E+04 0.23456096E-07 0.10339748E-04 + 27 -0.11060786E+04 -0.20396328E-07 0.36023733E-05 + +Total Energy: -1106.0785774487 H -30097.9295 eV +Extrapolated to 0K: -1106.0864483640 H -30098.1436 eV +Total Mermin free energy: -1106.0943192793 H -30098.3578 eV +Force related energy: -1106.0943192793 H -30098.3578 eV + +Volume: 0.507115E+05 au^3 0.751467E+04 A^3 +Pressure: 0.394646E-05 au 0.116109E+09 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1060943E+03 H energy change -8.3420658E-04 H +gradient norm 2.0374788E-02 H/a0 max. gradient 3.3859434E-03 H/a0 +step length 2.7921376E-01 a0 max. step 1.9179792E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 104 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060786E+04 0.00000000E+00 0.53457472E-01 + 2 -0.11060729E+04 0.56586243E-02 0.49794319E+00 + 3 -0.11054089E+04 0.66406164E+00 0.20199376E+00 + 4 -0.11058942E+04 -0.48536490E+00 0.69890998E-01 + 5 -0.11060690E+04 -0.17476818E+00 0.21454768E+00 + 6 -0.11060106E+04 0.58365129E-01 0.18651508E+00 + 7 -0.11060118E+04 -0.12222761E-02 0.11430700E+00 + 8 -0.11060434E+04 -0.31571906E-01 0.14837881E+00 + 9 -0.11060435E+04 -0.33557932E-04 0.17247089E+00 + 10 -0.11060406E+04 0.28833735E-02 0.48958179E-01 + 11 -0.11060767E+04 -0.36165544E-01 0.15149894E-01 + 12 -0.11060790E+04 -0.22322149E-02 0.65252018E-01 + 13 -0.11060734E+04 0.55179117E-02 0.15961976E-01 + 14 -0.11060790E+04 -0.55207876E-02 0.21884781E-01 + 15 -0.11060789E+04 0.11264110E-03 0.14128811E-01 + 16 -0.11060791E+04 -0.20363534E-03 0.54762650E-02 + 17 -0.11060792E+04 -0.18138240E-03 0.36276599E-02 + 18 -0.11060793E+04 -0.32145527E-04 0.35952927E-02 + 19 -0.11060793E+04 0.32649607E-05 0.10975326E-02 + 20 -0.11060793E+04 -0.15258561E-04 0.24239225E-02 + 21 -0.11060793E+04 0.80120074E-05 0.45973948E-03 + 22 -0.11060793E+04 -0.10428961E-04 0.32916512E-03 + 23 -0.11060793E+04 -0.57129614E-06 0.34815247E-03 + 24 -0.11060793E+04 0.26338057E-07 0.23481955E-03 + 25 -0.11060793E+04 -0.96226813E-07 0.44873607E-04 + 26 -0.11060793E+04 -0.41951580E-07 0.13436797E-04 + 27 -0.11060793E+04 0.81499820E-08 0.28196119E-04 + 28 -0.11060793E+04 -0.49503797E-08 0.20332684E-04 + 29 -0.11060793E+04 0.25377176E-08 0.14944128E-04 + 30 -0.11060793E+04 0.11087195E-07 0.21001247E-05 + +Total Energy: -1106.0792897356 H -30097.9488 eV +Extrapolated to 0K: -1106.0871605878 H -30098.1630 eV +Total Mermin free energy: -1106.0950314400 H -30098.3772 eV +Force related energy: -1106.0950314400 H -30098.3772 eV + +Volume: 0.506981E+05 au^3 0.751269E+04 A^3 +Pressure: 0.452519E-05 au 0.133136E+09 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1060950E+03 H energy change -7.1216075E-04 H +gradient norm 2.0304787E-02 H/a0 max. gradient 3.1990600E-03 H/a0 +step length 1.6305038E-01 a0 max. step 1.3693506E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 105 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060793E+04 0.00000000E+00 0.27659783E-01 + 2 -0.11060781E+04 0.11679451E-02 0.42405105E+00 + 3 -0.11055974E+04 0.48067193E+00 0.41010454E-01 + 4 -0.11060774E+04 -0.47992350E+00 0.49296671E-01 + 5 -0.11060764E+04 0.93551347E-03 0.12846019E+00 + 6 -0.11060528E+04 0.23618032E-01 0.19011945E-01 + 7 -0.11060792E+04 -0.26374648E-01 0.95621606E-01 + 8 -0.11060601E+04 0.19143111E-01 0.28942804E-01 + 9 -0.11060782E+04 -0.18170145E-01 0.14190992E-01 + 10 -0.11060795E+04 -0.13028751E-02 0.30959274E-01 + 11 -0.11060779E+04 0.16515450E-02 0.43663296E-02 + 12 -0.11060800E+04 -0.20960353E-02 0.21402115E-01 + 13 -0.11060791E+04 0.91803053E-03 0.78892332E-02 + 14 -0.11060799E+04 -0.85985288E-03 0.41519442E-02 + 15 -0.11060800E+04 -0.71465963E-04 0.82616690E-02 + 16 -0.11060799E+04 0.78785065E-04 0.28829955E-02 + 17 -0.11060800E+04 -0.86198001E-04 0.18551055E-02 + 18 -0.11060800E+04 -0.56293422E-05 0.22708824E-02 + 19 -0.11060800E+04 -0.14244667E-05 0.70493110E-03 + 20 -0.11060800E+04 -0.53960953E-05 0.61051949E-03 + 21 -0.11060800E+04 -0.61464561E-07 0.94888512E-03 + 22 -0.11060800E+04 0.66283155E-06 0.21156546E-03 + 23 -0.11060800E+04 -0.11912484E-05 0.73976832E-04 + 24 -0.11060800E+04 -0.92578148E-07 0.44561109E-04 + 25 -0.11060800E+04 -0.17669208E-07 0.12044859E-04 + 26 -0.11060800E+04 0.14090574E-07 0.22808916E-04 + 27 -0.11060800E+04 0.22071163E-08 0.11771634E-04 + 28 -0.11060800E+04 -0.35242920E-09 0.48145656E-05 + +Total Energy: -1106.0800026904 H -30097.9682 eV +Extrapolated to 0K: -1106.0878736358 H -30098.1824 eV +Total Mermin free energy: -1106.0957445811 H -30098.3966 eV +Force related energy: -1106.0957445811 H -30098.3966 eV + +Volume: 0.506720E+05 au^3 0.750882E+04 A^3 +Pressure: 0.378025E-05 au 0.111219E+09 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1060957E+03 H energy change -7.1314107E-04 H +gradient norm 1.9317994E-02 H/a0 max. gradient 1.7399729E-03 H/a0 +step length 2.6513156E-01 a0 max. step 1.8261272E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 106 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060800E+04 0.00000000E+00 0.60168242E-01 + 2 -0.11060682E+04 0.11777347E-01 0.50316951E+00 + 3 -0.11051738E+04 0.89438842E+00 0.19060989E+00 + 4 -0.11059128E+04 -0.73891549E+00 0.89366329E-01 + 5 -0.11060550E+04 -0.14225966E+00 0.16577577E+00 + 6 -0.11060045E+04 0.50548764E-01 0.17477806E+00 + 7 -0.11059846E+04 0.19816576E-01 0.15145514E+00 + 8 -0.11060536E+04 -0.68945825E-01 0.58753985E-01 + 9 -0.11060738E+04 -0.20250242E-01 0.10606967E+00 + 10 -0.11060629E+04 0.10917478E-01 0.10411261E+00 + 11 -0.11060595E+04 0.34500950E-02 0.11978086E-01 + 12 -0.11060805E+04 -0.20983003E-01 0.43295645E-01 + 13 -0.11060778E+04 0.26589189E-02 0.11335193E-01 + 14 -0.11060804E+04 -0.25972136E-02 0.11017199E-01 + 15 -0.11060804E+04 -0.26430067E-04 0.23455190E-02 + 16 -0.11060807E+04 -0.25011803E-03 0.10973648E-01 + 17 -0.11060805E+04 0.14684059E-03 0.41354321E-02 + 18 -0.11060806E+04 -0.12021224E-03 0.39755816E-02 + 19 -0.11060807E+04 -0.13403187E-04 0.21205663E-02 + 20 -0.11060807E+04 -0.15167036E-04 0.17629657E-02 + 21 -0.11060807E+04 -0.17669497E-05 0.33529530E-03 + 22 -0.11060807E+04 -0.50838282E-05 0.55986882E-03 + 23 -0.11060807E+04 0.93089170E-06 0.11177890E-02 + 24 -0.11060807E+04 0.21912153E-05 0.31536481E-03 + 25 -0.11060807E+04 -0.30785968E-05 0.16359264E-03 + 26 -0.11060807E+04 -0.22135669E-06 0.18259807E-04 + 27 -0.11060807E+04 -0.67111614E-08 0.57375457E-04 + 28 -0.11060807E+04 -0.11948259E-07 0.36348987E-04 + 29 -0.11060807E+04 -0.80899554E-09 0.83070755E-05 + +Total Energy: -1106.0806820580 H -30097.9867 eV +Extrapolated to 0K: -1106.0885532877 H -30098.2009 eV +Total Mermin free energy: -1106.0964245175 H -30098.4151 eV +Force related energy: -1106.0964245175 H -30098.4151 eV + +Volume: 0.506738E+05 au^3 0.750908E+04 A^3 +Pressure: 0.386526E-05 au 0.113720E+09 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1060964E+03 H energy change -6.7993638E-04 H +gradient norm 1.9863373E-02 H/a0 max. gradient 2.1878893E-03 H/a0 +step length 1.4411120E-01 a0 max. step 1.4728366E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 107 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060807E+04 0.00000000E+00 0.43085144E-01 + 2 -0.11060775E+04 0.31845687E-02 0.47981426E+00 + 3 -0.11054573E+04 0.62020664E+00 0.16301352E+00 + 4 -0.11060091E+04 -0.55182772E+00 0.28861722E-01 + 5 -0.11060791E+04 -0.69965767E-01 0.95271781E-01 + 6 -0.11060583E+04 0.20818251E-01 0.54241835E-01 + 7 -0.11060754E+04 -0.17100788E-01 0.91486998E-01 + 8 -0.11060694E+04 0.59817342E-02 0.98107497E-01 + 9 -0.11060663E+04 0.31308393E-02 0.88835659E-01 + 10 -0.11060680E+04 -0.17290554E-02 0.87458167E-01 + 11 -0.11060741E+04 -0.61082431E-02 0.18904024E-01 + 12 -0.11060807E+04 -0.65739683E-02 0.28581984E-01 + 13 -0.11060800E+04 0.61881576E-03 0.11582088E-01 + 14 -0.11060812E+04 -0.11429713E-02 0.62889358E-02 + 15 -0.11060813E+04 -0.14117357E-03 0.56105312E-02 + 16 -0.11060813E+04 0.38853168E-05 0.19000329E-02 + 17 -0.11060814E+04 -0.82796302E-04 0.37771149E-02 + 18 -0.11060814E+04 0.12629579E-04 0.25737535E-02 + 19 -0.11060814E+04 -0.60155860E-05 0.38299012E-03 + 20 -0.11060814E+04 -0.99139481E-05 0.17677911E-02 + 21 -0.11060814E+04 0.32018431E-05 0.70015027E-04 + 22 -0.11060814E+04 -0.34414979E-05 0.15068356E-03 + 23 -0.11060814E+04 0.39401129E-07 0.41585537E-04 + 24 -0.11060814E+04 -0.47860340E-07 0.17286610E-03 + 25 -0.11060814E+04 0.70545184E-07 0.14346749E-03 + 26 -0.11060814E+04 -0.32974185E-07 0.23298461E-04 + 27 -0.11060814E+04 -0.28428076E-07 0.13642290E-04 + 28 -0.11060814E+04 -0.12162218E-08 0.17312311E-04 + 29 -0.11060814E+04 -0.32173375E-09 0.24726248E-05 + +Total Energy: -1106.0814133539 H -30098.0066 eV +Extrapolated to 0K: -1106.0892847503 H -30098.2208 eV +Total Mermin free energy: -1106.0971561466 H -30098.4350 eV +Force related energy: -1106.0971561466 H -30098.4350 eV + +Volume: 0.506554E+05 au^3 0.750636E+04 A^3 +Pressure: 0.327643E-05 au 0.963958E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1060972E+03 H energy change -7.3162917E-04 H +gradient norm 2.0576988E-02 H/a0 max. gradient 3.3873755E-03 H/a0 +step length 2.1446698E-01 a0 max. step 1.6024931E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 108 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060814E+04 0.00000000E+00 0.45650223E-01 + 2 -0.11060751E+04 0.62791645E-02 0.48889999E+00 + 3 -0.11051754E+04 0.89973324E+00 0.15746403E+00 + 4 -0.11060140E+04 -0.83859295E+00 0.48619152E-01 + 5 -0.11060746E+04 -0.60593691E-01 0.15616381E+00 + 6 -0.11060245E+04 0.50122334E-01 0.11633122E+00 + 7 -0.11060475E+04 -0.23012134E-01 0.13208783E+00 + 8 -0.11060536E+04 -0.61465477E-02 0.12375150E+00 + 9 -0.11060478E+04 0.58070670E-02 0.12499719E+00 + 10 -0.11060424E+04 0.54599473E-02 0.58551967E-01 + 11 -0.11060748E+04 -0.32405203E-01 0.15646195E-01 + 12 -0.11060815E+04 -0.67545119E-02 0.42481313E-01 + 13 -0.11060796E+04 0.19352254E-02 0.18543309E-01 + 14 -0.11060818E+04 -0.21845504E-02 0.12432041E-01 + 15 -0.11060818E+04 -0.39923679E-04 0.96219206E-03 + 16 -0.11060821E+04 -0.30721595E-03 0.17621933E-01 + 17 -0.11060818E+04 0.27075158E-03 0.34042433E-02 + 18 -0.11060821E+04 -0.25776284E-03 0.22913612E-02 + 19 -0.11060821E+04 -0.59978222E-05 0.18098851E-02 + 20 -0.11060821E+04 -0.33212859E-05 0.19742072E-02 + 21 -0.11060821E+04 0.20239486E-06 0.17207431E-03 + 22 -0.11060821E+04 -0.53548192E-05 0.39497253E-03 + 23 -0.11060821E+04 0.22030849E-06 0.76748431E-04 + 24 -0.11060821E+04 -0.19975710E-06 0.12853076E-03 + 25 -0.11060821E+04 0.57078068E-07 0.82341628E-04 + 26 -0.11060821E+04 -0.10223152E-06 0.90828418E-04 + 27 -0.11060821E+04 0.93373274E-08 0.33207193E-04 + 28 -0.11060821E+04 -0.26630005E-08 0.21110346E-04 + 29 -0.11060821E+04 0.64101187E-08 0.88897780E-05 + +Total Energy: -1106.0821145917 H -30098.0257 eV +Extrapolated to 0K: -1106.0899860437 H -30098.2399 eV +Total Mermin free energy: -1106.0978574957 H -30098.4541 eV +Force related energy: -1106.0978574957 H -30098.4541 eV + +Volume: 0.506554E+05 au^3 0.750635E+04 A^3 +Pressure: 0.350398E-05 au 0.103091E+09 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1060979E+03 H energy change -7.0134905E-04 H +gradient norm 1.9497359E-02 H/a0 max. gradient 3.1332255E-03 H/a0 +step length 1.8095678E-01 a0 max. step 1.7486878E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 109 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060821E+04 0.00000000E+00 0.21678319E-01 + 2 -0.11060815E+04 0.60976675E-03 0.41123590E+00 + 3 -0.11055850E+04 0.49651364E+00 0.37688875E-01 + 4 -0.11060798E+04 -0.49479539E+00 0.56657689E-01 + 5 -0.11060761E+04 0.36895168E-02 0.84635472E-01 + 6 -0.11060688E+04 0.72963049E-02 0.25776584E-01 + 7 -0.11060812E+04 -0.12409298E-01 0.66948214E-01 + 8 -0.11060758E+04 0.53636861E-02 0.17813193E-01 + 9 -0.11060822E+04 -0.63908925E-02 0.13313775E-01 + 10 -0.11060825E+04 -0.30603517E-03 0.15998959E-01 + 11 -0.11060823E+04 0.22474446E-03 0.80738025E-02 + 12 -0.11060827E+04 -0.38223097E-03 0.22528230E-01 + 13 -0.11060817E+04 0.96539497E-03 0.10131691E-01 + 14 -0.11060827E+04 -0.93737077E-03 0.53467609E-02 + 15 -0.11060828E+04 -0.81162185E-04 0.29269320E-02 + 16 -0.11060828E+04 -0.37378287E-04 0.90460726E-02 + 17 -0.11060827E+04 0.64148098E-04 0.19600908E-02 + 18 -0.11060828E+04 -0.76680955E-04 0.27479214E-02 + 19 -0.11060828E+04 0.18513369E-05 0.71168797E-03 + 20 -0.11060828E+04 -0.83653501E-05 0.15688490E-02 + 21 -0.11060828E+04 0.22663592E-05 0.23759233E-03 + 22 -0.11060828E+04 -0.32122316E-05 0.10469448E-03 + 23 -0.11060828E+04 0.10572876E-08 0.85121254E-04 + 24 -0.11060828E+04 -0.40497753E-07 0.62365789E-04 + 25 -0.11060828E+04 0.32903472E-07 0.98156096E-05 + +Total Energy: -1106.0828113237 H -30098.0447 eV +Extrapolated to 0K: -1106.0906825225 H -30098.2589 eV +Total Mermin free energy: -1106.0985537213 H -30098.4730 eV +Force related energy: -1106.0985537213 H -30098.4730 eV + +Volume: 0.506289E+05 au^3 0.750243E+04 A^3 +Pressure: 0.316079E-05 au 0.929938E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1060986E+03 H energy change -6.9622561E-04 H +gradient norm 1.7703903E-02 H/a0 max. gradient 1.4547158E-03 H/a0 +step length 2.3466820E-01 a0 max. step 1.7022539E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 110 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060828E+04 0.00000000E+00 0.30122295E-01 + 2 -0.11060812E+04 0.16332302E-02 0.45486794E+00 + 3 -0.11054876E+04 0.59356982E+00 0.69935529E-01 + 4 -0.11060630E+04 -0.57541678E+00 0.35984797E-01 + 5 -0.11060808E+04 -0.17787254E-01 0.98771497E-01 + 6 -0.11060652E+04 0.15565097E-01 0.47480365E-01 + 7 -0.11060792E+04 -0.14000539E-01 0.59922467E-01 + 8 -0.11060776E+04 0.16257032E-02 0.78458693E-01 + 9 -0.11060711E+04 0.64958453E-02 0.79720207E-01 + 10 -0.11060743E+04 -0.32019469E-02 0.33845103E-01 + 11 -0.11060809E+04 -0.65871950E-02 0.36297104E-01 + 12 -0.11060809E+04 -0.25539056E-04 0.26926736E-01 + 13 -0.11060816E+04 -0.66793235E-03 0.45634506E-02 + 14 -0.11060834E+04 -0.17808555E-02 0.15617662E-01 + 15 -0.11060832E+04 0.15731711E-03 0.24532798E-02 + 16 -0.11060834E+04 -0.18656007E-03 0.11631273E-01 + 17 -0.11060831E+04 0.28583246E-03 0.11498445E-02 + 18 -0.11060834E+04 -0.29402196E-03 0.36176559E-02 + 19 -0.11060834E+04 0.15957092E-04 0.51818414E-03 + 20 -0.11060834E+04 -0.17249114E-04 0.13424820E-02 + 21 -0.11060834E+04 0.11724039E-05 0.31858140E-03 + 22 -0.11060834E+04 -0.20225280E-05 0.40282542E-03 + 23 -0.11060834E+04 0.14282614E-06 0.71057200E-04 + 24 -0.11060834E+04 -0.14261491E-06 0.13451273E-03 + 25 -0.11060834E+04 0.66329449E-07 0.16956209E-04 + 26 -0.11060834E+04 -0.10019880E-06 0.20767766E-04 + 27 -0.11060834E+04 -0.37493919E-08 0.32260885E-04 + 28 -0.11060834E+04 -0.91690708E-08 0.96982592E-05 + +Total Energy: -1106.0834292812 H -30098.0615 eV +Extrapolated to 0K: -1106.0913001169 H -30098.2757 eV +Total Mermin free energy: -1106.0991709525 H -30098.4898 eV +Force related energy: -1106.0991709525 H -30098.4898 eV + +Volume: 0.506134E+05 au^3 0.750014E+04 A^3 +Pressure: 0.336944E-05 au 0.991324E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1060992E+03 H energy change -6.1723120E-04 H +gradient norm 1.7334387E-02 H/a0 max. gradient 1.4596406E-03 H/a0 +step length 1.9704473E-01 a0 max. step 1.4138645E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 111 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060834E+04 0.00000000E+00 0.24104396E-01 + 2 -0.11060819E+04 0.15674275E-02 0.41995927E+00 + 3 -0.11053817E+04 0.70017626E+00 0.57840101E-01 + 4 -0.11060778E+04 -0.69614407E+00 0.53241183E-01 + 5 -0.11060787E+04 -0.88999863E-03 0.60673254E-01 + 6 -0.11060797E+04 -0.96853423E-03 0.29677523E-01 + 7 -0.11060823E+04 -0.25820961E-02 0.11687935E+00 + 8 -0.11060522E+04 0.30113534E-01 0.43020507E-01 + 9 -0.11060817E+04 -0.29530018E-01 0.21978089E-01 + 10 -0.11060831E+04 -0.14622928E-02 0.21549827E-01 + 11 -0.11060829E+04 0.21041403E-03 0.13412563E-01 + 12 -0.11060837E+04 -0.76326594E-03 0.20305332E-01 + 13 -0.11060835E+04 0.20286989E-03 0.13929106E-01 + 14 -0.11060839E+04 -0.37861111E-03 0.10299330E-01 + 15 -0.11060839E+04 -0.24699361E-04 0.24329869E-02 + 16 -0.11060841E+04 -0.20062254E-03 0.79645469E-02 + 17 -0.11060840E+04 0.64012303E-04 0.16690882E-02 + 18 -0.11060841E+04 -0.71318002E-04 0.22950056E-02 + 19 -0.11060841E+04 0.67819467E-05 0.58822365E-03 + 20 -0.11060841E+04 -0.10417029E-04 0.15405015E-02 + 21 -0.11060841E+04 0.14449968E-05 0.21432254E-03 + 22 -0.11060841E+04 -0.24023282E-05 0.64752762E-04 + 23 -0.11060841E+04 -0.21992037E-07 0.74955397E-04 + 24 -0.11060841E+04 0.24830797E-07 0.10830819E-03 + 25 -0.11060841E+04 0.58047362E-07 0.26001060E-04 + 26 -0.11060841E+04 -0.58904789E-07 0.21841504E-04 + 27 -0.11060841E+04 -0.32255230E-08 0.16198017E-04 + 28 -0.11060841E+04 -0.99537374E-08 0.34883313E-05 + +Total Energy: -1106.0841148908 H -30098.0801 eV +Extrapolated to 0K: -1106.0919853150 H -30098.2943 eV +Total Mermin free energy: -1106.0998557393 H -30098.5085 eV +Force related energy: -1106.0998557393 H -30098.5085 eV + +Volume: 0.505803E+05 au^3 0.749523E+04 A^3 +Pressure: 0.302850E-05 au 0.891014E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1060999E+03 H energy change -6.8478678E-04 H +gradient norm 1.8563982E-02 H/a0 max. gradient 3.0038817E-03 H/a0 +step length 2.3978935E-01 a0 max. step 1.7262499E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 112 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060841E+04 0.00000000E+00 0.49144880E-01 + 2 -0.11060767E+04 0.74357869E-02 0.49442176E+00 + 3 -0.11049944E+04 0.10822410E+01 0.20844507E+00 + 4 -0.11059693E+04 -0.97484571E+00 0.37961748E-01 + 5 -0.11060802E+04 -0.11091564E+00 0.13577869E+00 + 6 -0.11060230E+04 0.57240288E-01 0.79014727E-01 + 7 -0.11060707E+04 -0.47706707E-01 0.12864761E+00 + 8 -0.11060611E+04 0.95485304E-02 0.11784191E+00 + 9 -0.11060634E+04 -0.23149919E-02 0.12423958E+00 + 10 -0.11060502E+04 0.13189531E-01 0.35682244E-01 + 11 -0.11060833E+04 -0.33024860E-01 0.29846193E-01 + 12 -0.11060835E+04 -0.23471986E-03 0.35082402E-01 + 13 -0.11060827E+04 0.77023402E-03 0.93697006E-02 + 14 -0.11060846E+04 -0.18826272E-02 0.74637652E-02 + 15 -0.11060847E+04 -0.71022363E-04 0.30632512E-02 + 16 -0.11060848E+04 -0.11196020E-03 0.44126853E-02 + 17 -0.11060848E+04 0.15428989E-04 0.72427556E-03 + 18 -0.11060848E+04 -0.27517682E-04 0.60247337E-02 + 19 -0.11060848E+04 0.44994214E-04 0.21305907E-02 + 20 -0.11060848E+04 -0.37669961E-04 0.75840602E-03 + 21 -0.11060848E+04 -0.73779731E-05 0.10638443E-03 + 22 -0.11060848E+04 -0.79066331E-06 0.25830224E-03 + 23 -0.11060848E+04 0.62539812E-07 0.55535649E-04 + 24 -0.11060848E+04 -0.32376420E-07 0.70273136E-04 + 25 -0.11060848E+04 0.19213076E-07 0.30739422E-04 + 26 -0.11060848E+04 -0.25819418E-07 0.25342223E-04 + 27 -0.11060848E+04 -0.19066647E-07 0.11346173E-04 + 28 -0.11060848E+04 0.11039447E-07 0.42190396E-05 + +Total Energy: -1106.0848107135 H -30098.0991 eV +Extrapolated to 0K: -1106.0926808122 H -30098.3132 eV +Total Mermin free energy: -1106.1005509110 H -30098.5274 eV +Force related energy: -1106.1005509110 H -30098.5274 eV + +Volume: 0.505641E+05 au^3 0.749283E+04 A^3 +Pressure: 0.300134E-05 au 0.883024E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061006E+03 H energy change -6.9517171E-04 H +gradient norm 1.9423583E-02 H/a0 max. gradient 2.9142600E-03 H/a0 +step length 2.0695472E-01 a0 max. step 1.4024652E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 113 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060848E+04 0.00000000E+00 0.45896383E-01 + 2 -0.11060774E+04 0.73615050E-02 0.49128726E+00 + 3 -0.11049598E+04 0.11176382E+01 0.15481988E+00 + 4 -0.11060296E+04 -0.10697824E+01 0.27780128E-01 + 5 -0.11060828E+04 -0.53173672E-01 0.10336819E+00 + 6 -0.11060546E+04 0.28187770E-01 0.73480261E-01 + 7 -0.11060754E+04 -0.20798621E-01 0.87248496E-01 + 8 -0.11060739E+04 0.14651882E-02 0.89798447E-01 + 9 -0.11060720E+04 0.19504781E-02 0.12366803E+00 + 10 -0.11060469E+04 0.25048747E-01 0.31734085E-01 + 11 -0.11060832E+04 -0.36247989E-01 0.17014576E-01 + 12 -0.11060848E+04 -0.15992319E-02 0.28765766E-01 + 13 -0.11060842E+04 0.56879275E-03 0.71612768E-02 + 14 -0.11060855E+04 -0.12663489E-02 0.11040677E-01 + 15 -0.11060854E+04 0.82570697E-04 0.12249544E-02 + 16 -0.11060855E+04 -0.15470701E-03 0.10704319E-01 + 17 -0.11060853E+04 0.18736451E-03 0.22338085E-02 + 18 -0.11060855E+04 -0.18261306E-03 0.27362128E-02 + 19 -0.11060855E+04 0.79492231E-05 0.31455940E-03 + 20 -0.11060855E+04 -0.14895656E-04 0.25023469E-02 + 21 -0.11060855E+04 0.10717313E-04 0.15037261E-03 + 22 -0.11060855E+04 -0.10818273E-04 0.13998337E-03 + 23 -0.11060855E+04 -0.13630142E-07 0.10425533E-03 + 24 -0.11060855E+04 0.68790769E-07 0.15486435E-03 + 25 -0.11060855E+04 0.44427679E-07 0.34461326E-04 + 26 -0.11060855E+04 -0.10682334E-06 0.20675912E-04 + 27 -0.11060855E+04 0.45392881E-08 0.32882628E-04 + 28 -0.11060855E+04 0.72234343E-08 0.86348986E-05 + +Total Energy: -1106.0855327348 H -30098.1187 eV +Extrapolated to 0K: -1106.0934026731 H -30098.3329 eV +Total Mermin free energy: -1106.1012726113 H -30098.5470 eV +Force related energy: -1106.1012726113 H -30098.5470 eV + +Volume: 0.505381E+05 au^3 0.748898E+04 A^3 +Pressure: 0.233660E-05 au 0.687451E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061013E+03 H energy change -7.2170029E-04 H +gradient norm 1.7909167E-02 H/a0 max. gradient 1.9275078E-03 H/a0 +step length 2.3354260E-01 a0 max. step 1.6954367E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 114 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060855E+04 0.00000000E+00 0.55547463E-01 + 2 -0.11060767E+04 0.87982297E-02 0.50285633E+00 + 3 -0.11050049E+04 0.10718332E+01 0.27483774E+00 + 4 -0.11058923E+04 -0.88744317E+00 0.53033282E-01 + 5 -0.11060790E+04 -0.18664312E+00 0.15863523E+00 + 6 -0.11060242E+04 0.54802668E-01 0.10379872E+00 + 7 -0.11060620E+04 -0.37770849E-01 0.10831846E+00 + 8 -0.11060604E+04 0.15825326E-02 0.12666776E+00 + 9 -0.11060577E+04 0.26582486E-02 0.12855150E+00 + 10 -0.11060559E+04 0.18054187E-02 0.45894754E-01 + 11 -0.11060826E+04 -0.26688107E-01 0.18892534E-01 + 12 -0.11060855E+04 -0.28626004E-02 0.37712171E-01 + 13 -0.11060820E+04 0.34115295E-02 0.12428948E-01 + 14 -0.11060858E+04 -0.37204763E-02 0.79097924E-02 + 15 -0.11060860E+04 -0.19647461E-03 0.62373244E-03 + 16 -0.11060861E+04 -0.12966955E-03 0.13341833E-01 + 17 -0.11060859E+04 0.18200725E-03 0.56913485E-03 + 18 -0.11060861E+04 -0.18224105E-03 0.72878182E-02 + 19 -0.11060861E+04 0.38956978E-04 0.62312437E-03 + 20 -0.11060861E+04 -0.38610189E-04 0.20967741E-02 + 21 -0.11060861E+04 0.10402498E-04 0.15139314E-03 + 22 -0.11060861E+04 -0.11143963E-04 0.11161053E-03 + 23 -0.11060861E+04 0.84883141E-08 0.60416285E-04 + 24 -0.11060861E+04 -0.12815917E-07 0.38523888E-04 + 25 -0.11060861E+04 -0.57179932E-08 0.25242696E-04 + 26 -0.11060861E+04 0.46277364E-08 0.25645222E-04 + 27 -0.11060861E+04 0.94732968E-08 0.13548233E-04 + 28 -0.11060861E+04 -0.32323442E-08 0.34428741E-05 + +Total Energy: -1106.0860959589 H -30098.1340 eV +Extrapolated to 0K: -1106.0939659485 H -30098.3482 eV +Total Mermin free energy: -1106.1018359380 H -30098.5624 eV +Force related energy: -1106.1018359380 H -30098.5624 eV + +Volume: 0.505343E+05 au^3 0.748841E+04 A^3 +Pressure: 0.218903E-05 au 0.644033E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061018E+03 H energy change -5.6332672E-04 H +gradient norm 1.6354002E-02 H/a0 max. gradient 1.4975041E-03 H/a0 +step length 1.8863347E-01 a0 max. step 1.2253206E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 115 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060861E+04 0.00000000E+00 0.32417289E-01 + 2 -0.11060838E+04 0.22714160E-02 0.46641796E+00 + 3 -0.11054008E+04 0.68303624E+00 0.85443715E-01 + 4 -0.11060590E+04 -0.65822260E+00 0.14874265E-01 + 5 -0.11060862E+04 -0.27190090E-01 0.89512595E-01 + 6 -0.11060685E+04 0.17678740E-01 0.30384383E-01 + 7 -0.11060848E+04 -0.16272496E-01 0.48117985E-01 + 8 -0.11060825E+04 0.22806649E-02 0.57369202E-01 + 9 -0.11060814E+04 0.10927015E-02 0.46201292E-01 + 10 -0.11060820E+04 -0.55734587E-03 0.42320651E-01 + 11 -0.11060844E+04 -0.24307888E-02 0.25631975E-01 + 12 -0.11060853E+04 -0.92314376E-03 0.22842811E-01 + 13 -0.11060852E+04 0.15803517E-03 0.11697876E-01 + 14 -0.11060864E+04 -0.12516649E-02 0.10921024E-01 + 15 -0.11060864E+04 -0.10150825E-04 0.10211521E-02 + 16 -0.11060866E+04 -0.17091918E-03 0.12000703E-01 + 17 -0.11060864E+04 0.16969378E-03 0.22915696E-02 + 18 -0.11060866E+04 -0.15945854E-03 0.16083339E-02 + 19 -0.11060866E+04 -0.86075083E-05 0.17199142E-03 + 20 -0.11060866E+04 -0.30780948E-05 0.17287415E-02 + 21 -0.11060866E+04 0.47428421E-05 0.21981968E-03 + 22 -0.11060866E+04 -0.47790215E-05 0.36486521E-03 + 23 -0.11060866E+04 0.30181423E-06 0.93853992E-04 + 24 -0.11060866E+04 -0.36169172E-06 0.40275147E-04 + 25 -0.11060866E+04 0.74649051E-08 0.31602536E-04 + 26 -0.11060866E+04 -0.37077825E-08 0.42196584E-04 + 27 -0.11060866E+04 0.21452024E-07 0.13356239E-04 + 28 -0.11060866E+04 -0.10818894E-07 0.73764707E-05 + +Total Energy: -1106.0866088964 H -30098.1480 eV +Extrapolated to 0K: -1106.0944789445 H -30098.3622 eV +Total Mermin free energy: -1106.1023489926 H -30098.5763 eV +Force related energy: -1106.1023489926 H -30098.5763 eV + +Volume: 0.505215E+05 au^3 0.748652E+04 A^3 +Pressure: 0.178858E-05 au 0.526217E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061023E+03 H energy change -5.1305461E-04 H +gradient norm 1.6363973E-02 H/a0 max. gradient 2.1095554E-03 H/a0 +step length 1.8819227E-01 a0 max. step 1.2009734E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 116 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060866E+04 0.00000000E+00 0.36737372E-01 + 2 -0.11060843E+04 0.23538338E-02 0.47937285E+00 + 3 -0.11055535E+04 0.53076907E+00 0.12413415E+00 + 4 -0.11060446E+04 -0.49111975E+00 0.20240639E-01 + 5 -0.11060861E+04 -0.41455714E-01 0.12590306E+00 + 6 -0.11060695E+04 0.16553414E-01 0.64296340E-01 + 7 -0.11060801E+04 -0.10632044E-01 0.59221889E-01 + 8 -0.11060793E+04 0.87935008E-03 0.13156090E+00 + 9 -0.11060600E+04 0.19275027E-01 0.11186364E+00 + 10 -0.11060617E+04 -0.17613059E-02 0.25669713E-01 + 11 -0.11060861E+04 -0.24330150E-01 0.28220014E-01 + 12 -0.11060860E+04 0.76670680E-04 0.35654246E-01 + 13 -0.11060853E+04 0.66679357E-03 0.59562284E-02 + 14 -0.11060870E+04 -0.16785419E-02 0.15395010E-01 + 15 -0.11060868E+04 0.20737128E-03 0.41128127E-02 + 16 -0.11060870E+04 -0.23610409E-03 0.35706678E-02 + 17 -0.11060871E+04 -0.18254382E-04 0.10228363E-02 + 18 -0.11060871E+04 -0.15404534E-04 0.43786943E-02 + 19 -0.11060870E+04 0.30309570E-04 0.22575833E-03 + 20 -0.11060871E+04 -0.31698401E-04 0.18481648E-02 + 21 -0.11060871E+04 0.47876883E-05 0.18764003E-03 + 22 -0.11060871E+04 -0.48229108E-05 0.13057588E-03 + 23 -0.11060871E+04 -0.20608695E-07 0.11832778E-03 + 24 -0.11060871E+04 -0.60938419E-07 0.20572602E-03 + 25 -0.11060871E+04 0.43375394E-07 0.54854802E-04 + 26 -0.11060871E+04 -0.43332648E-07 0.25577210E-04 + 27 -0.11060871E+04 0.10584245E-07 0.80774461E-05 + +Total Energy: -1106.0870761392 H -30098.1607 eV +Extrapolated to 0K: -1106.0949461671 H -30098.3749 eV +Total Mermin free energy: -1106.1028161949 H -30098.5890 eV +Force related energy: -1106.1028161949 H -30098.5890 eV + +Volume: 0.505273E+05 au^3 0.748738E+04 A^3 +Pressure: 0.200167E-05 au 0.588913E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061028E+03 H energy change -4.6720231E-04 H +gradient norm 1.7330037E-02 H/a0 max. gradient 2.2748223E-03 H/a0 +step length 1.6933301E-01 a0 max. step 1.1632532E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 117 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060871E+04 0.00000000E+00 0.16733106E-01 + 2 -0.11060870E+04 0.92162365E-04 0.30794922E+00 + 3 -0.11058512E+04 0.23579167E+00 0.48822548E-01 + 4 -0.11060795E+04 -0.22827352E+00 0.34947347E-01 + 5 -0.11060849E+04 -0.54434586E-02 0.12777420E+00 + 6 -0.11060613E+04 0.23643603E-01 0.95276736E-02 + 7 -0.11060874E+04 -0.26180873E-01 0.12305218E+00 + 8 -0.11060483E+04 0.39183314E-01 0.12202286E-01 + 9 -0.11060875E+04 -0.39209864E-01 0.22634669E-01 + 10 -0.11060870E+04 0.50982422E-03 0.23174266E-01 + 11 -0.11060868E+04 0.20142311E-03 0.25028127E-02 + 12 -0.11060876E+04 -0.87513233E-03 0.21659823E-01 + 13 -0.11060864E+04 0.12091925E-02 0.30978933E-02 + 14 -0.11060876E+04 -0.12094759E-02 0.53159480E-02 + 15 -0.11060876E+04 0.43104761E-04 0.10178422E-02 + 16 -0.11060876E+04 -0.52188572E-04 0.66515924E-02 + 17 -0.11060875E+04 0.11212953E-03 0.46522456E-03 + 18 -0.11060876E+04 -0.11427214E-03 0.18512357E-02 + 19 -0.11060876E+04 0.54840191E-05 0.22996965E-03 + 20 -0.11060876E+04 -0.56755341E-05 0.35288308E-03 + 21 -0.11060876E+04 0.52677933E-07 0.12857057E-02 + 22 -0.11060876E+04 0.19093752E-05 0.32750000E-03 + 23 -0.11060876E+04 -0.17071754E-05 0.23014867E-03 + 24 -0.11060876E+04 -0.23105463E-06 0.20493712E-03 + 25 -0.11060876E+04 0.74223635E-07 0.88430356E-04 + 26 -0.11060876E+04 -0.13666659E-06 0.17441777E-04 + 27 -0.11060876E+04 0.52050382E-08 0.63688924E-05 + +Total Energy: -1106.0876487358 H -30098.1763 eV +Extrapolated to 0K: -1106.0955184977 H -30098.3904 eV +Total Mermin free energy: -1106.1033882595 H -30098.6046 eV +Force related energy: -1106.1033882595 H -30098.6046 eV + +Volume: 0.505212E+05 au^3 0.748647E+04 A^3 +Pressure: 0.196049E-05 au 0.576796E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061034E+03 H energy change -5.7206458E-04 H +gradient norm 1.7819210E-02 H/a0 max. gradient 2.0154733E-03 H/a0 +step length 2.0242965E-01 a0 max. step 1.4842984E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 118 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060876E+04 0.00000000E+00 0.17121342E-01 + 2 -0.11060875E+04 0.12123069E-03 0.29448082E+00 + 3 -0.11058569E+04 0.23067165E+00 0.47224420E-01 + 4 -0.11060803E+04 -0.22341563E+00 0.41031422E-01 + 5 -0.11060843E+04 -0.40489541E-02 0.12339485E+00 + 6 -0.11060552E+04 0.29160622E-01 0.82346338E-02 + 7 -0.11060881E+04 -0.32932570E-01 0.12866361E+00 + 8 -0.11060554E+04 0.32715160E-01 0.37001126E-01 + 9 -0.11060856E+04 -0.30265207E-01 0.12108715E-01 + 10 -0.11060880E+04 -0.23632784E-02 0.36994407E-01 + 11 -0.11060856E+04 0.23621111E-02 0.23413971E-02 + 12 -0.11060882E+04 -0.25623761E-02 0.26920270E-01 + 13 -0.11060866E+04 0.15867902E-02 0.11964037E-01 + 14 -0.11060880E+04 -0.13895383E-02 0.30636762E-02 + 15 -0.11060882E+04 -0.18976794E-03 0.14654095E-01 + 16 -0.11060878E+04 0.40611228E-03 0.72634297E-03 + 17 -0.11060882E+04 -0.42221761E-03 0.57572854E-02 + 18 -0.11060882E+04 0.61774299E-04 0.58119294E-03 + 19 -0.11060882E+04 -0.62056519E-04 0.26283058E-03 + 20 -0.11060882E+04 -0.42339775E-06 0.11609847E-02 + 21 -0.11060882E+04 0.16848242E-05 0.36532775E-03 + 22 -0.11060882E+04 -0.15493772E-05 0.18866738E-03 + 23 -0.11060882E+04 -0.69021780E-07 0.16143639E-03 + 24 -0.11060882E+04 -0.85021384E-07 0.11874253E-03 + 25 -0.11060882E+04 0.22879021E-07 0.86000950E-04 + 26 -0.11060882E+04 -0.66085477E-07 0.34110032E-04 + 27 -0.11060882E+04 0.99830686E-08 0.89078196E-05 + +Total Energy: -1106.0882153675 H -30098.1917 eV +Extrapolated to 0K: -1106.0960846179 H -30098.4059 eV +Total Mermin free energy: -1106.1039538683 H -30098.6200 eV +Force related energy: -1106.1039538683 H -30098.6200 eV + +Volume: 0.505242E+05 au^3 0.748692E+04 A^3 +Pressure: 0.225378E-05 au 0.663085E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061040E+03 H energy change -5.6560884E-04 H +gradient norm 1.7245852E-02 H/a0 max. gradient 1.8231215E-03 H/a0 +step length 2.0530092E-01 a0 max. step 1.5031463E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 119 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060882E+04 0.00000000E+00 0.77846504E-02 + 2 -0.11060887E+04 -0.48334531E-03 0.14773712E+00 + 3 -0.11060572E+04 0.31476499E-01 0.18320414E-01 + 4 -0.11060882E+04 -0.31008158E-01 0.10902535E+00 + 5 -0.11060664E+04 0.21834412E-01 0.14229368E+00 + 6 -0.11060535E+04 0.12856867E-01 0.89279040E-02 + 7 -0.11060886E+04 -0.35084188E-01 0.36885130E-01 + 8 -0.11060863E+04 0.22992442E-02 0.48637162E-02 + 9 -0.11060887E+04 -0.24167329E-02 0.46452255E-01 + 10 -0.11060856E+04 0.31226579E-02 0.18430771E-01 + 11 -0.11060883E+04 -0.26338158E-02 0.34246128E-02 + 12 -0.11060888E+04 -0.53825130E-03 0.11205316E-01 + 13 -0.11060886E+04 0.16329872E-03 0.15729685E-02 + 14 -0.11060888E+04 -0.17954306E-03 0.18959361E-01 + 15 -0.11060880E+04 0.82258194E-03 0.81518162E-03 + 16 -0.11060888E+04 -0.82652427E-03 0.60336870E-02 + 17 -0.11060888E+04 0.49796786E-04 0.14124919E-02 + 18 -0.11060888E+04 -0.48198518E-04 0.10357724E-02 + 19 -0.11060888E+04 -0.14438165E-05 0.17766991E-03 + 20 -0.11060888E+04 -0.11027876E-05 0.22029009E-02 + 21 -0.11060888E+04 0.54170603E-05 0.12455853E-03 + 22 -0.11060888E+04 -0.54345319E-05 0.63330776E-04 + 23 -0.11060888E+04 -0.12728833E-07 0.73138926E-04 + 24 -0.11060888E+04 0.24001565E-08 0.24358746E-04 + 25 -0.11060888E+04 -0.39526640E-08 0.12520368E-04 + 26 -0.11060888E+04 -0.15118076E-08 0.12283963E-04 + 27 -0.11060888E+04 0.11898464E-08 0.40377167E-05 + +Total Energy: -1106.0888113472 H -30098.2079 eV +Extrapolated to 0K: -1106.0966799451 H -30098.4221 eV +Total Mermin free energy: -1106.1045485431 H -30098.6362 eV +Force related energy: -1106.1045485431 H -30098.6362 eV + +Volume: 0.505115E+05 au^3 0.748503E+04 A^3 +Pressure: 0.214992E-05 au 0.632527E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061045E+03 H energy change -5.9467475E-04 H +gradient norm 1.7085608E-02 H/a0 max. gradient 1.8126102E-03 H/a0 +step length 2.3272375E-01 a0 max. step 1.8515246E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 120 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060888E+04 0.00000000E+00 0.11365998E-01 + 2 -0.11060890E+04 -0.16157321E-03 0.27109028E+00 + 3 -0.11058484E+04 0.24054994E+00 0.15407044E-01 + 4 -0.11060888E+04 -0.24038988E+00 0.80636479E-01 + 5 -0.11060791E+04 0.97323148E-02 0.48845144E-01 + 6 -0.11060857E+04 -0.66170466E-02 0.35290602E-01 + 7 -0.11060873E+04 -0.15844362E-02 0.17138781E+00 + 8 -0.11060481E+04 0.39136347E-01 0.56275490E-02 + 9 -0.11060894E+04 -0.41226170E-01 0.30173950E-01 + 10 -0.11060874E+04 0.20123687E-02 0.94339598E-02 + 11 -0.11060892E+04 -0.18098360E-02 0.81780504E-02 + 12 -0.11060893E+04 -0.99831936E-04 0.22292643E-01 + 13 -0.11060883E+04 0.10014582E-02 0.21970392E-02 + 14 -0.11060894E+04 -0.11299051E-02 0.17722653E-01 + 15 -0.11060892E+04 0.24636663E-03 0.14239625E-02 + 16 -0.11060894E+04 -0.24832036E-03 0.71335976E-02 + 17 -0.11060893E+04 0.10876099E-03 0.41100575E-03 + 18 -0.11060894E+04 -0.11094140E-03 0.20823989E-02 + 19 -0.11060894E+04 0.98288599E-05 0.15042443E-03 + 20 -0.11060894E+04 -0.10132626E-04 0.53521306E-03 + 21 -0.11060894E+04 0.27172632E-06 0.48409529E-03 + 22 -0.11060894E+04 0.85351530E-07 0.67612636E-04 + 23 -0.11060894E+04 -0.37237578E-06 0.51216877E-04 + 24 -0.11060894E+04 0.20736479E-09 0.17352861E-04 + 25 -0.11060894E+04 -0.80226528E-08 0.27621208E-04 + 26 -0.11060894E+04 0.54938027E-08 0.89162021E-05 + +Total Energy: -1106.0894020594 H -30098.2240 eV +Extrapolated to 0K: -1106.0972700353 H -30098.4381 eV +Total Mermin free energy: -1106.1051380112 H -30098.6522 eV +Force related energy: -1106.1051380112 H -30098.6522 eV + +Volume: 0.505026E+05 au^3 0.748371E+04 A^3 +Pressure: 0.213277E-05 au 0.627483E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061051E+03 H energy change -5.8946810E-04 H +gradient norm 1.7858600E-02 H/a0 max. gradient 2.0427262E-03 H/a0 +step length 2.2837496E-01 a0 max. step 1.7896268E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 121 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060894E+04 0.00000000E+00 0.21704900E-01 + 2 -0.11060886E+04 0.78494506E-03 0.40853615E+00 + 3 -0.11055409E+04 0.54772198E+00 0.39179587E-01 + 4 -0.11060863E+04 -0.54545298E+00 0.54370164E-01 + 5 -0.11060836E+04 0.27388153E-02 0.88207204E-01 + 6 -0.11060797E+04 0.39138178E-02 0.17995164E-01 + 7 -0.11060895E+04 -0.98139957E-02 0.11600846E+00 + 8 -0.11060384E+04 0.51136325E-01 0.27813457E-01 + 9 -0.11060890E+04 -0.50674593E-01 0.10368174E-01 + 10 -0.11060899E+04 -0.85096654E-03 0.11496763E-01 + 11 -0.11060899E+04 0.26449526E-04 0.68854759E-02 + 12 -0.11060900E+04 -0.13978818E-03 0.38976492E-01 + 13 -0.11060877E+04 0.22824600E-02 0.98105516E-02 + 14 -0.11060900E+04 -0.22390318E-02 0.45164329E-02 + 15 -0.11060900E+04 -0.77504069E-04 0.12459768E-02 + 16 -0.11060901E+04 -0.35976798E-04 0.41543717E-02 + 17 -0.11060901E+04 0.22271835E-04 0.13142901E-02 + 18 -0.11060901E+04 -0.21886280E-04 0.24989085E-02 + 19 -0.11060901E+04 0.94787536E-05 0.11644029E-02 + 20 -0.11060901E+04 -0.11085046E-04 0.17250819E-02 + 21 -0.11060901E+04 0.13497815E-05 0.44032260E-03 + 22 -0.11060901E+04 -0.36938311E-05 0.10830968E-03 + 23 -0.11060901E+04 -0.48594688E-06 0.11061020E-03 + 24 -0.11060901E+04 -0.17548700E-07 0.32388944E-04 + 25 -0.11060901E+04 -0.19851313E-07 0.16426086E-04 + 26 -0.11060901E+04 -0.17732873E-08 0.19701369E-04 + 27 -0.11060901E+04 0.76033757E-09 0.88698138E-05 + +Total Energy: -1106.0900861956 H -30098.2426 eV +Extrapolated to 0K: -1106.0979536830 H -30098.4567 eV +Total Mermin free energy: -1106.1058211704 H -30098.6708 eV +Force related energy: -1106.1058211704 H -30098.6708 eV + +Volume: 0.504864E+05 au^3 0.748131E+04 A^3 +Pressure: 0.184226E-05 au 0.542013E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061058E+03 H energy change -6.8315924E-04 H +gradient norm 1.8867616E-02 H/a0 max. gradient 2.1864888E-03 H/a0 +step length 2.5670534E-01 a0 max. step 2.0348636E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 122 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060901E+04 0.00000000E+00 0.34865654E-01 + 2 -0.11060866E+04 0.34420962E-02 0.46638496E+00 + 3 -0.11052387E+04 0.84796937E+00 0.56231343E-01 + 4 -0.11060839E+04 -0.84527257E+00 0.42446290E-01 + 5 -0.11060877E+04 -0.37191141E-02 0.89640625E-01 + 6 -0.11060738E+04 0.13881859E-01 0.43000924E-01 + 7 -0.11060866E+04 -0.12815775E-01 0.16371249E+00 + 8 -0.11060394E+04 0.47175314E-01 0.86311336E-01 + 9 -0.11060752E+04 -0.35802398E-01 0.74550483E-01 + 10 -0.11060765E+04 -0.12564831E-02 0.37791066E-01 + 11 -0.11060874E+04 -0.10897319E-01 0.24255946E-01 + 12 -0.11060894E+04 -0.20503909E-02 0.30410562E-01 + 13 -0.11060895E+04 -0.54018260E-04 0.11344732E-01 + 14 -0.11060905E+04 -0.10515806E-02 0.20005103E-01 + 15 -0.11060904E+04 0.12794029E-03 0.15255637E-02 + 16 -0.11060908E+04 -0.40636065E-03 0.14072118E-01 + 17 -0.11060906E+04 0.24682165E-03 0.61260289E-03 + 18 -0.11060908E+04 -0.24833470E-03 0.44079636E-02 + 19 -0.11060908E+04 0.51001577E-04 0.27425297E-03 + 20 -0.11060908E+04 -0.51626236E-04 0.16820142E-02 + 21 -0.11060908E+04 0.44369669E-05 0.12824066E-03 + 22 -0.11060908E+04 -0.45351596E-05 0.10732885E-03 + 23 -0.11060908E+04 -0.83912255E-08 0.76423824E-04 + 24 -0.11060908E+04 -0.27939222E-07 0.25372473E-04 + 25 -0.11060908E+04 -0.16675585E-08 0.28780117E-04 + 26 -0.11060908E+04 0.52136784E-08 0.13113619E-04 + 27 -0.11060908E+04 -0.18678747E-08 0.12694465E-04 + 28 -0.11060908E+04 -0.26554972E-08 0.56586692E-05 + +Total Energy: -1106.0908178907 H -30098.2625 eV +Extrapolated to 0K: -1106.0986851335 H -30098.4766 eV +Total Mermin free energy: -1106.1065523764 H -30098.6907 eV +Force related energy: -1106.1065523764 H -30098.6907 eV + +Volume: 0.504783E+05 au^3 0.748012E+04 A^3 +Pressure: 0.157569E-05 au 0.463584E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061066E+03 H energy change -7.3120597E-04 H +gradient norm 1.9263492E-02 H/a0 max. gradient 2.4030904E-03 H/a0 +step length 2.6602755E-01 a0 max. step 2.0535503E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 123 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060908E+04 0.00000000E+00 0.38673077E-01 + 2 -0.11060867E+04 0.41186471E-02 0.48516301E+00 + 3 -0.11052573E+04 0.82941975E+00 0.82185421E-01 + 4 -0.11060746E+04 -0.81733919E+00 0.24494070E-01 + 5 -0.11060901E+04 -0.15485204E-01 0.17167073E+00 + 6 -0.11060394E+04 0.50721784E-01 0.80542455E-01 + 7 -0.11060774E+04 -0.37988234E-01 0.10876571E+00 + 8 -0.11060671E+04 0.10246295E-01 0.14382575E+00 + 9 -0.11060479E+04 0.19251310E-01 0.13248822E+00 + 10 -0.11060543E+04 -0.64727127E-02 0.41432365E-01 + 11 -0.11060879E+04 -0.33541717E-01 0.21000007E-01 + 12 -0.11060906E+04 -0.26874473E-02 0.41290649E-01 + 13 -0.11060874E+04 0.31388877E-02 0.22328755E-01 + 14 -0.11060909E+04 -0.35077771E-02 0.15267895E-01 + 15 -0.11060910E+04 -0.84768256E-04 0.20577390E-01 + 16 -0.11060907E+04 0.35922163E-03 0.28554885E-02 + 17 -0.11060915E+04 -0.88085736E-03 0.13061164E-01 + 18 -0.11060914E+04 0.16989137E-03 0.29170852E-02 + 19 -0.11060915E+04 -0.16252824E-03 0.13692512E-02 + 20 -0.11060916E+04 -0.15120393E-04 0.10238319E-02 + 21 -0.11060916E+04 -0.13173540E-05 0.24612251E-03 + 22 -0.11060916E+04 -0.10210670E-05 0.12993781E-03 + 23 -0.11060916E+04 -0.14612533E-06 0.20514361E-03 + 24 -0.11060916E+04 0.93218659E-07 0.73535877E-04 + 25 -0.11060916E+04 -0.13020099E-06 0.39130535E-04 + 26 -0.11060916E+04 0.41477506E-08 0.39142184E-04 + 27 -0.11060916E+04 0.45497472E-09 0.30187382E-04 + 28 -0.11060916E+04 0.89994501E-09 0.96342263E-05 + +Total Energy: -1106.0915601862 H -30098.2827 eV +Extrapolated to 0K: -1106.0994274081 H -30098.4968 eV +Total Mermin free energy: -1106.1072946300 H -30098.7109 eV +Force related energy: -1106.1072946300 H -30098.7109 eV + +Volume: 0.504697E+05 au^3 0.747884E+04 A^3 +Pressure: 0.115430E-05 au 0.339607E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061073E+03 H energy change -7.4225361E-04 H +gradient norm 1.8944819E-02 H/a0 max. gradient 2.2632227E-03 H/a0 +step length 2.8050648E-01 a0 max. step 2.1430146E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 124 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060916E+04 0.00000000E+00 0.43324686E-01 + 2 -0.11060876E+04 0.39603883E-02 0.49458871E+00 + 3 -0.11053602E+04 0.72743985E+00 0.13234470E+00 + 4 -0.11060212E+04 -0.66101096E+00 0.32423037E-01 + 5 -0.11060896E+04 -0.68441425E-01 0.16622885E+00 + 6 -0.11060456E+04 0.44043463E-01 0.11640602E+00 + 7 -0.11060653E+04 -0.19696482E-01 0.90712267E-01 + 8 -0.11060712E+04 -0.59091504E-02 0.17634003E+00 + 9 -0.11060268E+04 0.44367880E-01 0.17800725E+00 + 10 -0.11060447E+04 -0.17868006E-01 0.30063221E-01 + 11 -0.11060904E+04 -0.45745709E-01 0.20669843E-01 + 12 -0.11060916E+04 -0.11981794E-02 0.34160009E-01 + 13 -0.11060907E+04 0.94420016E-03 0.16468843E-01 + 14 -0.11060917E+04 -0.10199855E-02 0.22948327E-01 + 15 -0.11060916E+04 0.12107530E-03 0.15081513E-01 + 16 -0.11060920E+04 -0.41268883E-03 0.41259076E-02 + 17 -0.11060922E+04 -0.23563572E-03 0.49287226E-02 + 18 -0.11060922E+04 0.17402967E-04 0.44255236E-02 + 19 -0.11060922E+04 -0.66855919E-05 0.15010602E-02 + 20 -0.11060922E+04 -0.31045128E-04 0.22067981E-02 + 21 -0.11060922E+04 0.44670426E-05 0.28648823E-03 + 22 -0.11060922E+04 -0.84631952E-05 0.16027747E-03 + 23 -0.11060922E+04 -0.98324335E-07 0.46387983E-03 + 24 -0.11060922E+04 0.60024172E-06 0.14053693E-03 + 25 -0.11060922E+04 -0.62208119E-06 0.11113363E-03 + 26 -0.11060922E+04 -0.80106020E-08 0.29501390E-04 + 27 -0.11060922E+04 -0.17607135E-07 0.11146068E-04 + 28 -0.11060922E+04 0.26739144E-09 0.12302141E-04 + 29 -0.11060922E+04 0.17075763E-08 0.36060758E-05 + +Total Energy: -1106.0922460159 H -30098.3014 eV +Extrapolated to 0K: -1106.1001133061 H -30098.5155 eV +Total Mermin free energy: -1106.1079805962 H -30098.7296 eV +Force related energy: -1106.1079805962 H -30098.7296 eV + +Volume: 0.504690E+05 au^3 0.747873E+04 A^3 +Pressure: 0.883447E-06 au 0.259919E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061080E+03 H energy change -6.8596621E-04 H +gradient norm 1.8661190E-02 H/a0 max. gradient 2.5071106E-03 H/a0 +step length 2.7962564E-01 a0 max. step 2.0623982E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 125 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060922E+04 0.00000000E+00 0.40067023E-01 + 2 -0.11060894E+04 0.28025051E-02 0.48967928E+00 + 3 -0.11055260E+04 0.56349197E+00 0.14557995E+00 + 4 -0.11060384E+04 -0.51240911E+00 0.32795851E-01 + 5 -0.11060902E+04 -0.51854514E-01 0.12771042E+00 + 6 -0.11060619E+04 0.28323179E-01 0.11415540E+00 + 7 -0.11060713E+04 -0.94262487E-02 0.96131708E-01 + 8 -0.11060766E+04 -0.52769980E-02 0.19412668E+00 + 9 -0.11060452E+04 0.31418948E-01 0.15344658E+00 + 10 -0.11060440E+04 0.12182128E-02 0.64209243E-01 + 11 -0.11060870E+04 -0.43048051E-01 0.23874328E-01 + 12 -0.11060920E+04 -0.49777707E-02 0.30289146E-01 + 13 -0.11060909E+04 0.11318556E-02 0.19615317E-01 + 14 -0.11060924E+04 -0.15675333E-02 0.13930986E-01 + 15 -0.11060926E+04 -0.17182917E-03 0.19927616E-01 + 16 -0.11060923E+04 0.34092410E-03 0.89344159E-03 + 17 -0.11060929E+04 -0.65930608E-03 0.34624201E-02 + 18 -0.11060929E+04 0.15626954E-04 0.49502660E-02 + 19 -0.11060929E+04 0.12792389E-04 0.13639577E-02 + 20 -0.11060929E+04 -0.25777715E-04 0.26339875E-02 + 21 -0.11060929E+04 0.83857240E-05 0.36702794E-03 + 22 -0.11060929E+04 -0.11933014E-04 0.20959387E-03 + 23 -0.11060929E+04 -0.80760856E-07 0.43911120E-03 + 24 -0.11060929E+04 0.40856867E-06 0.77934282E-04 + 25 -0.11060929E+04 -0.52143582E-06 0.82984353E-04 + 26 -0.11060929E+04 0.76320248E-08 0.15827907E-04 + 27 -0.11060929E+04 -0.75797288E-08 0.13681443E-04 + 28 -0.11060929E+04 -0.80945028E-09 0.19703553E-04 + 29 -0.11060929E+04 0.49037681E-08 0.82342177E-05 + +Total Energy: -1106.0929108732 H -30098.3195 eV +Extrapolated to 0K: -1106.1007781266 H -30098.5336 eV +Total Mermin free energy: -1106.1086453800 H -30098.7476 eV +Force related energy: -1106.1086453800 H -30098.7476 eV + +Volume: 0.504680E+05 au^3 0.747858E+04 A^3 +Pressure: 0.664575E-06 au 0.195525E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061086E+03 H energy change -6.6478376E-04 H +gradient norm 1.8291105E-02 H/a0 max. gradient 1.8886407E-03 H/a0 +step length 2.7836495E-01 a0 max. step 2.0676629E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 126 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060929E+04 0.00000000E+00 0.32355809E-01 + 2 -0.11060909E+04 0.20165558E-02 0.46260436E+00 + 3 -0.11055849E+04 0.50599449E+00 0.44208231E-01 + 4 -0.11060893E+04 -0.50441863E+00 0.72587443E-01 + 5 -0.11060805E+04 0.88348019E-02 0.13824095E+00 + 6 -0.11060575E+04 0.22951214E-01 0.49375974E-01 + 7 -0.11060897E+04 -0.32199668E-01 0.12209808E+00 + 8 -0.11060696E+04 0.20163868E-01 0.79174627E-01 + 9 -0.11060806E+04 -0.11004095E-01 0.66120420E-01 + 10 -0.11060852E+04 -0.46558165E-02 0.53644241E-01 + 11 -0.11060904E+04 -0.51492682E-02 0.29785983E-01 + 12 -0.11060919E+04 -0.15228616E-02 0.38554655E-01 + 13 -0.11060908E+04 0.10742632E-02 0.14189314E-01 + 14 -0.11060932E+04 -0.23440506E-02 0.23300445E-01 + 15 -0.11060929E+04 0.23103295E-03 0.91107783E-02 + 16 -0.11060934E+04 -0.46999515E-03 0.31275181E-02 + 17 -0.11060935E+04 -0.10221863E-03 0.76756468E-03 + 18 -0.11060935E+04 -0.16687462E-04 0.47188099E-02 + 19 -0.11060935E+04 0.43298689E-04 0.63869318E-03 + 20 -0.11060935E+04 -0.43610597E-04 0.92635956E-03 + 21 -0.11060935E+04 0.49750565E-06 0.83896445E-03 + 22 -0.11060935E+04 -0.67456267E-06 0.32940683E-03 + 23 -0.11060935E+04 -0.52253517E-06 0.19865136E-03 + 24 -0.11060935E+04 -0.18033847E-06 0.10369690E-03 + 25 -0.11060935E+04 -0.89501100E-08 0.28385145E-04 + 26 -0.11060935E+04 -0.38246981E-07 0.16949859E-04 + 27 -0.11060935E+04 0.41591193E-08 0.22736343E-04 + 28 -0.11060935E+04 -0.63987500E-08 0.13769737E-04 + 29 -0.11060935E+04 0.39624410E-08 0.25290176E-05 + +Total Energy: -1106.0935291787 H -30098.3363 eV +Extrapolated to 0K: -1106.1013961933 H -30098.5504 eV +Total Mermin free energy: -1106.1092632079 H -30098.7645 eV +Force related energy: -1106.1092632079 H -30098.7645 eV + +Volume: 0.504692E+05 au^3 0.747877E+04 A^3 +Pressure: 0.585285E-06 au 0.172197E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061093E+03 H energy change -6.1782788E-04 H +gradient norm 1.7192191E-02 H/a0 max. gradient 1.8907030E-03 H/a0 +step length 2.7112194E-01 a0 max. step 2.0040730E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 127 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060935E+04 0.00000000E+00 0.26683442E-01 + 2 -0.11060923E+04 0.12371961E-02 0.38508403E+00 + 3 -0.11056266E+04 0.46572594E+00 0.72892598E-01 + 4 -0.11060859E+04 -0.45929847E+00 0.32480542E-01 + 5 -0.11060925E+04 -0.66501966E-02 0.16591660E+00 + 6 -0.11060403E+04 0.52237152E-01 0.13421503E-01 + 7 -0.11060938E+04 -0.53477187E-01 0.13727763E+00 + 8 -0.11060680E+04 0.25729124E-01 0.23906037E-01 + 9 -0.11060925E+04 -0.24501293E-01 0.22691675E-01 + 10 -0.11060930E+04 -0.43607263E-03 0.54858060E-01 + 11 -0.11060903E+04 0.26548883E-02 0.35445130E-02 + 12 -0.11060941E+04 -0.37512633E-02 0.30339042E-01 + 13 -0.11060933E+04 0.80388602E-03 0.79322624E-02 + 14 -0.11060939E+04 -0.67391045E-03 0.82222841E-02 + 15 -0.11060940E+04 -0.85511726E-04 0.12844952E-01 + 16 -0.11060938E+04 0.22471468E-03 0.52352848E-02 + 17 -0.11060940E+04 -0.24682127E-03 0.68262933E-02 + 18 -0.11060940E+04 0.44032988E-05 0.17518942E-02 + 19 -0.11060941E+04 -0.45349536E-04 0.13415857E-02 + 20 -0.11060941E+04 -0.15104904E-05 0.15222435E-02 + 21 -0.11060941E+04 0.84822682E-06 0.10576301E-02 + 22 -0.11060941E+04 -0.18097012E-05 0.64336417E-03 + 23 -0.11060941E+04 -0.15211492E-05 0.16031562E-03 + 24 -0.11060941E+04 -0.85202805E-06 0.14374869E-03 + 25 -0.11060941E+04 0.39291763E-07 0.26201170E-04 + 26 -0.11060941E+04 -0.66435405E-07 0.16811476E-04 + 27 -0.11060941E+04 0.28801423E-08 0.56854384E-05 + +Total Energy: -1106.0940828209 H -30098.3514 eV +Extrapolated to 0K: -1106.1019493994 H -30098.5654 eV +Total Mermin free energy: -1106.1098159779 H -30098.7795 eV +Force related energy: -1106.1098159779 H -30098.7795 eV + +Volume: 0.504625E+05 au^3 0.747777E+04 A^3 +Pressure: 0.534385E-06 au 0.157221E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061098E+03 H energy change -5.5277001E-04 H +gradient norm 1.5618440E-02 H/a0 max. gradient 1.6187875E-03 H/a0 +step length 2.5155757E-01 a0 max. step 1.8855253E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 128 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060941E+04 0.00000000E+00 0.15870688E-01 + 2 -0.11060936E+04 0.44955454E-03 0.29752709E+00 + 3 -0.11057703E+04 0.32328630E+00 0.65933095E-02 + 4 -0.11060945E+04 -0.32414139E+00 0.15405092E+00 + 5 -0.11060565E+04 0.37944058E-01 0.32680498E-01 + 6 -0.11060924E+04 -0.35892858E-01 0.28800458E-01 + 7 -0.11060927E+04 -0.22695676E-03 0.11960216E+00 + 8 -0.11060790E+04 0.13635100E-01 0.69166151E-02 + 9 -0.11060945E+04 -0.15439898E-01 0.48183323E-01 + 10 -0.11060894E+04 0.50332406E-02 0.19322839E-01 + 11 -0.11060940E+04 -0.45448714E-02 0.21992872E-02 + 12 -0.11060945E+04 -0.54972398E-03 0.16732403E-01 + 13 -0.11060939E+04 0.63552885E-03 0.10734404E-02 + 14 -0.11060945E+04 -0.64307969E-03 0.15375608E-01 + 15 -0.11060941E+04 0.43122935E-03 0.46486025E-02 + 16 -0.11060945E+04 -0.38756483E-03 0.21978512E-02 + 17 -0.11060945E+04 -0.36947436E-04 0.45122746E-03 + 18 -0.11060945E+04 -0.83317027E-05 0.29215192E-02 + 19 -0.11060945E+04 0.10085772E-04 0.22549852E-03 + 20 -0.11060945E+04 -0.10319894E-04 0.27905146E-02 + 21 -0.11060945E+04 0.96576007E-05 0.16303346E-03 + 22 -0.11060945E+04 -0.96118010E-05 0.13540615E-03 + 23 -0.11060945E+04 -0.17522325E-07 0.85391893E-04 + 24 -0.11060945E+04 -0.37886821E-07 0.53913320E-04 + 25 -0.11060945E+04 -0.44765329E-08 0.52551197E-04 + 26 -0.11060945E+04 -0.42614374E-08 0.18412307E-04 + 27 -0.11060945E+04 0.24538167E-08 0.12460363E-04 + 28 -0.11060945E+04 -0.52714313E-08 0.68645739E-05 + +Total Energy: -1106.0945396783 H -30098.3638 eV +Extrapolated to 0K: -1106.1024058161 H -30098.5779 eV +Total Mermin free energy: -1106.1102719539 H -30098.7919 eV +Force related energy: -1106.1102719539 H -30098.7919 eV + +Volume: 0.504519E+05 au^3 0.747621E+04 A^3 +Pressure: 0.576267E-06 au 0.169543E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061103E+03 H energy change -4.5597605E-04 H +gradient norm 1.4553818E-02 H/a0 max. gradient 1.3968817E-03 H/a0 +step length 2.1928565E-01 a0 max. step 1.6252201E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 129 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060945E+04 0.00000000E+00 0.22353285E-01 + 2 -0.11060940E+04 0.53711084E-03 0.34738153E+00 + 3 -0.11058013E+04 0.29270495E+00 0.53473863E-01 + 4 -0.11060888E+04 -0.28745590E+00 0.25466774E-01 + 5 -0.11060930E+04 -0.42491708E-02 0.11003702E+00 + 6 -0.11060676E+04 0.25422619E-01 0.69321306E-02 + 7 -0.11060949E+04 -0.27297272E-01 0.99618993E-01 + 8 -0.11060787E+04 0.16156592E-01 0.34582695E-01 + 9 -0.11060923E+04 -0.13603772E-01 0.12148028E-01 + 10 -0.11060947E+04 -0.24206881E-02 0.40809600E-01 + 11 -0.11060933E+04 0.14131525E-02 0.96272709E-03 + 12 -0.11060950E+04 -0.16317462E-02 0.20313817E-01 + 13 -0.11060943E+04 0.64871809E-03 0.79326245E-02 + 14 -0.11060948E+04 -0.51113456E-03 0.23782773E-02 + 15 -0.11060950E+04 -0.12712769E-03 0.13118593E-01 + 16 -0.11060946E+04 0.33114323E-03 0.80817509E-03 + 17 -0.11060950E+04 -0.34254924E-03 0.85201241E-03 + 18 -0.11060950E+04 -0.21893538E-06 0.76775272E-03 + 19 -0.11060950E+04 -0.18802325E-06 0.18827741E-03 + 20 -0.11060950E+04 -0.83779105E-06 0.17130217E-02 + 21 -0.11060950E+04 0.53102060E-05 0.28696013E-03 + 22 -0.11060950E+04 -0.51732318E-05 0.44067078E-03 + 23 -0.11060950E+04 0.19508548E-06 0.30094129E-03 + 24 -0.11060950E+04 -0.24199767E-06 0.13288826E-03 + 25 -0.11060950E+04 -0.10574695E-06 0.45697462E-04 + 26 -0.11060950E+04 -0.44938361E-07 0.12564621E-04 + 27 -0.11060950E+04 -0.14142643E-09 0.17847094E-05 + +Total Energy: -1106.0949660559 H -30098.3754 eV +Extrapolated to 0K: -1106.1028318808 H -30098.5895 eV +Total Mermin free energy: -1106.1106977058 H -30098.8035 eV +Force related energy: -1106.1106977058 H -30098.8035 eV + +Volume: 0.504402E+05 au^3 0.747446E+04 A^3 +Pressure: 0.728185E-06 au 0.214239E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061107E+03 H energy change -4.2575188E-04 H +gradient norm 1.4544098E-02 H/a0 max. gradient 1.4698539E-03 H/a0 +step length 1.8748109E-01 a0 max. step 1.4168288E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 130 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060950E+04 0.00000000E+00 0.31863948E-01 + 2 -0.11060939E+04 0.10376776E-02 0.41424219E+00 + 3 -0.11057844E+04 0.30953166E+00 0.97042470E-01 + 4 -0.11060654E+04 -0.28101103E+00 0.24282301E-01 + 5 -0.11060941E+04 -0.28677836E-01 0.91064161E-01 + 6 -0.11060771E+04 0.16957608E-01 0.19900906E-01 + 7 -0.11060950E+04 -0.17903513E-01 0.52625572E-01 + 8 -0.11060900E+04 0.49911916E-02 0.11023543E+00 + 9 -0.11060721E+04 0.17922263E-01 0.12114161E-01 + 10 -0.11060952E+04 -0.23124713E-01 0.23149238E-01 + 11 -0.11060943E+04 0.96160032E-03 0.54527036E-02 + 12 -0.11060953E+04 -0.10664633E-02 0.77517179E-02 + 13 -0.11060953E+04 0.45071830E-04 0.17604126E-01 + 14 -0.11060948E+04 0.49403497E-03 0.24872241E-02 + 15 -0.11060954E+04 -0.59122219E-03 0.21631736E-02 + 16 -0.11060954E+04 0.20526365E-05 0.68213566E-02 + 17 -0.11060954E+04 0.44329229E-04 0.40253765E-02 + 18 -0.11060954E+04 -0.34156387E-04 0.10395889E-02 + 19 -0.11060954E+04 -0.17302790E-04 0.50850874E-03 + 20 -0.11060954E+04 -0.11714847E-05 0.96596583E-03 + 21 -0.11060954E+04 0.13499564E-05 0.35026861E-03 + 22 -0.11060954E+04 -0.15636178E-05 0.27327561E-03 + 23 -0.11060954E+04 -0.83198984E-07 0.11740062E-03 + 24 -0.11060954E+04 -0.11316843E-06 0.45065031E-04 + 25 -0.11060954E+04 -0.85640295E-08 0.21045145E-04 + 26 -0.11060954E+04 -0.11004886E-08 0.15704905E-04 + 27 -0.11060954E+04 0.16007107E-09 0.42595242E-05 + +Total Energy: -1106.0954064005 H -30098.3874 eV +Extrapolated to 0K: -1106.1032721672 H -30098.6014 eV +Total Mermin free energy: -1106.1111379339 H -30098.8155 eV +Force related energy: -1106.1111379339 H -30098.8155 eV + +Volume: 0.504285E+05 au^3 0.747273E+04 A^3 +Pressure: 0.877398E-06 au 0.258139E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061111E+03 H energy change -4.4022811E-04 H +gradient norm 1.4834641E-02 H/a0 max. gradient 1.5986145E-03 H/a0 +step length 1.8069944E-01 a0 max. step 1.5215512E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 131 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060954E+04 0.00000000E+00 0.36764158E-01 + 2 -0.11060937E+04 0.17340743E-02 0.43630847E+00 + 3 -0.11056845E+04 0.40914551E+00 0.14965865E+00 + 4 -0.11060228E+04 -0.33827039E+00 0.15648096E-01 + 5 -0.11060953E+04 -0.72470783E-01 0.12383699E+00 + 6 -0.11060707E+04 0.24533785E-01 0.23604307E-01 + 7 -0.11060953E+04 -0.24539361E-01 0.72163346E-01 + 8 -0.11060869E+04 0.84009184E-02 0.11496693E+00 + 9 -0.11060766E+04 0.10234161E-01 0.15021488E-01 + 10 -0.11060955E+04 -0.18904039E-01 0.37791232E-01 + 11 -0.11060924E+04 0.31646124E-02 0.64461132E-02 + 12 -0.11060958E+04 -0.33794846E-02 0.16943048E-01 + 13 -0.11060954E+04 0.35868256E-03 0.16386385E-01 + 14 -0.11060953E+04 0.64709208E-04 0.50320165E-02 + 15 -0.11060958E+04 -0.46487967E-03 0.48640714E-02 + 16 -0.11060958E+04 -0.43339064E-05 0.47020919E-02 + 17 -0.11060958E+04 -0.13476409E-04 0.10961981E-01 + 18 -0.11060957E+04 0.11353381E-03 0.17565753E-02 + 19 -0.11060958E+04 -0.12941842E-03 0.42626327E-03 + 20 -0.11060958E+04 -0.49591110E-05 0.10533787E-02 + 21 -0.11060958E+04 0.10520685E-05 0.30978723E-03 + 22 -0.11060958E+04 -0.11733498E-05 0.23502338E-03 + 23 -0.11060958E+04 -0.59614194E-07 0.13164857E-03 + 24 -0.11060958E+04 -0.12788155E-06 0.68516398E-04 + 25 -0.11060958E+04 -0.62539129E-08 0.16638633E-04 + 26 -0.11060958E+04 -0.13699719E-07 0.32183042E-04 + 27 -0.11060958E+04 0.59640115E-08 0.85478007E-05 + +Total Energy: -1106.0958378618 H -30098.3991 eV +Extrapolated to 0K: -1106.1037038520 H -30098.6132 eV +Total Mermin free energy: -1106.1115698421 H -30098.8272 eV +Force related energy: -1106.1115698421 H -30098.8272 eV + +Volume: 0.504213E+05 au^3 0.747166E+04 A^3 +Pressure: 0.110079E-05 au 0.323864E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061116E+03 H energy change -4.3190821E-04 H +gradient norm 1.4572091E-02 H/a0 max. gradient 1.8760763E-03 H/a0 +step length 1.6184119E-01 a0 max. step 1.6622818E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 132 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060958E+04 0.00000000E+00 0.29830802E-01 + 2 -0.11060948E+04 0.10579642E-02 0.40011776E+00 + 3 -0.11057996E+04 0.29521011E+00 0.94314036E-01 + 4 -0.11060676E+04 -0.26798183E+00 0.15405803E-01 + 5 -0.11060957E+04 -0.28139847E-01 0.98705670E-01 + 6 -0.11060743E+04 0.21369553E-01 0.84140125E-02 + 7 -0.11060961E+04 -0.21760149E-01 0.85757295E-01 + 8 -0.11060869E+04 0.91369298E-02 0.28444559E-01 + 9 -0.11060948E+04 -0.78741958E-02 0.10722825E-01 + 10 -0.11060959E+04 -0.11296445E-02 0.23357189E-01 + 11 -0.11060951E+04 0.80260104E-03 0.37238195E-02 + 12 -0.11060962E+04 -0.10576503E-02 0.12348333E-01 + 13 -0.11060961E+04 0.11071012E-03 0.17444970E-02 + 14 -0.11060962E+04 -0.11748653E-03 0.14171750E-01 + 15 -0.11060958E+04 0.43973519E-03 0.18494134E-02 + 16 -0.11060962E+04 -0.43817628E-03 0.53649044E-02 + 17 -0.11060962E+04 0.18764635E-04 0.30015575E-02 + 18 -0.11060962E+04 -0.12148218E-04 0.80722518E-03 + 19 -0.11060962E+04 -0.10751305E-04 0.10908579E-02 + 20 -0.11060962E+04 0.36357869E-06 0.44689858E-03 + 21 -0.11060962E+04 -0.12078708E-05 0.24857451E-03 + 22 -0.11060962E+04 -0.67367182E-07 0.29431456E-03 + 23 -0.11060962E+04 0.20981588E-07 0.14644022E-03 + 24 -0.11060962E+04 -0.15549949E-06 0.49987864E-04 + 25 -0.11060962E+04 -0.27105671E-07 0.26922347E-04 + 26 -0.11060962E+04 0.47780304E-08 0.19686827E-04 + 27 -0.11060962E+04 -0.16884769E-08 0.64529170E-05 + +Total Energy: -1106.0962144459 H -30098.4094 eV +Extrapolated to 0K: -1106.1040808128 H -30098.6234 eV +Total Mermin free energy: -1106.1119471797 H -30098.8375 eV +Force related energy: -1106.1119471797 H -30098.8375 eV + +Volume: 0.504169E+05 au^3 0.747102E+04 A^3 +Pressure: 0.120858E-05 au 0.355576E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061119E+03 H energy change -3.7733761E-04 H +gradient norm 1.3713137E-02 H/a0 max. gradient 1.4895941E-03 H/a0 +step length 1.5222348E-01 a0 max. step 1.4155877E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 133 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060962E+04 0.00000000E+00 0.21486583E-01 + 2 -0.11060957E+04 0.48814631E-03 0.33291873E+00 + 3 -0.11058524E+04 0.24336245E+00 0.51488385E-01 + 4 -0.11060869E+04 -0.23452018E+00 0.21981629E-01 + 5 -0.11060953E+04 -0.83915975E-02 0.73762795E-01 + 6 -0.11060843E+04 0.10993965E-01 0.75404892E-02 + 7 -0.11060964E+04 -0.12123740E-01 0.98665581E-01 + 8 -0.11060828E+04 0.13588741E-01 0.47234365E-01 + 9 -0.11060933E+04 -0.10461548E-01 0.88215551E-02 + 10 -0.11060964E+04 -0.31507519E-02 0.28064138E-01 + 11 -0.11060957E+04 0.77423550E-03 0.14512794E-02 + 12 -0.11060965E+04 -0.86113343E-03 0.14099666E-01 + 13 -0.11060962E+04 0.31225265E-03 0.11506979E-01 + 14 -0.11060963E+04 -0.10861198E-03 0.94989344E-03 + 15 -0.11060965E+04 -0.20735408E-03 0.68661144E-02 + 16 -0.11060964E+04 0.11337602E-03 0.68934190E-03 + 17 -0.11060965E+04 -0.11412007E-03 0.21801973E-02 + 18 -0.11060965E+04 0.62806685E-05 0.48780219E-03 + 19 -0.11060965E+04 -0.64447349E-05 0.63216871E-03 + 20 -0.11060965E+04 0.15906153E-06 0.43018553E-03 + 21 -0.11060965E+04 -0.26547173E-06 0.11896426E-03 + 22 -0.11060965E+04 -0.18918968E-06 0.25527500E-03 + 23 -0.11060965E+04 0.86610271E-07 0.17206064E-03 + 24 -0.11060965E+04 -0.86313094E-07 0.12185995E-03 + 25 -0.11060965E+04 -0.15492787E-07 0.36319877E-04 + 26 -0.11060965E+04 -0.30197725E-07 0.15374627E-04 + 27 -0.11060965E+04 -0.35997800E-08 0.55171315E-05 + +Total Energy: -1106.0965208255 H -30098.4177 eV +Extrapolated to 0K: -1106.1043875275 H -30098.6318 eV +Total Mermin free energy: -1106.1122542294 H -30098.8458 eV +Force related energy: -1106.1122542294 H -30098.8458 eV + +Volume: 0.504181E+05 au^3 0.747120E+04 A^3 +Pressure: 0.142872E-05 au 0.420344E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061123E+03 H energy change -3.0704964E-04 H +gradient norm 1.3002140E-02 H/a0 max. gradient 1.1436211E-03 H/a0 +step length 1.2340682E-01 a0 max. step 1.2612471E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 134 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060965E+04 0.00000000E+00 0.98349752E-02 + 2 -0.11060966E+04 -0.37400252E-04 0.20911728E+00 + 3 -0.11059873E+04 0.10926304E+00 0.19210024E-01 + 4 -0.11060959E+04 -0.10858164E+00 0.39257735E-01 + 5 -0.11060926E+04 0.32747464E-02 0.73083099E-01 + 6 -0.11060870E+04 0.56216429E-02 0.36554052E-02 + 7 -0.11060968E+04 -0.98095943E-02 0.38138316E-01 + 8 -0.11060948E+04 0.19716038E-02 0.10300175E-01 + 9 -0.11060966E+04 -0.18150009E-02 0.13350678E-01 + 10 -0.11060965E+04 0.14763500E-03 0.95565108E-02 + 11 -0.11060966E+04 -0.10768494E-03 0.17627363E-02 + 12 -0.11060968E+04 -0.22409429E-03 0.46434083E-02 + 13 -0.11060968E+04 0.22976939E-04 0.20884671E-02 + 14 -0.11060968E+04 -0.16892939E-04 0.52819254E-02 + 15 -0.11060967E+04 0.66075592E-04 0.49774579E-03 + 16 -0.11060968E+04 -0.75636779E-04 0.28267179E-02 + 17 -0.11060968E+04 0.18356250E-04 0.39171645E-03 + 18 -0.11060968E+04 -0.18601325E-04 0.19908717E-02 + 19 -0.11060968E+04 0.51175159E-05 0.14910337E-03 + 20 -0.11060968E+04 -0.53275396E-05 0.11888438E-02 + 21 -0.11060968E+04 0.19268562E-05 0.26188741E-03 + 22 -0.11060968E+04 -0.18850835E-05 0.54542592E-04 + 23 -0.11060968E+04 -0.61915671E-07 0.30193767E-04 + 24 -0.11060968E+04 0.44121862E-08 0.24735954E-04 + 25 -0.11060968E+04 -0.15488695E-08 0.99513605E-05 + +Total Energy: -1106.0968215238 H -30098.4259 eV +Extrapolated to 0K: -1106.1046883701 H -30098.6400 eV +Total Mermin free energy: -1106.1125552163 H -30098.8540 eV +Force related energy: -1106.1125552163 H -30098.8540 eV + +Volume: 0.504184E+05 au^3 0.747124E+04 A^3 +Pressure: 0.151915E-05 au 0.446950E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061126E+03 H energy change -3.0098697E-04 H +gradient norm 1.3046756E-02 H/a0 max. gradient 1.3053836E-03 H/a0 +step length 1.3388129E-01 a0 max. step 1.1354132E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 135 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060968E+04 0.00000000E+00 0.16669506E-01 + 2 -0.11060965E+04 0.31603847E-03 0.28568868E+00 + 3 -0.11058787E+04 0.21780983E+00 0.33238786E-01 + 4 -0.11060954E+04 -0.21673174E+00 0.30604645E-01 + 5 -0.11060958E+04 -0.37275304E-03 0.89303271E-01 + 6 -0.11060717E+04 0.24060915E-01 0.41974621E-02 + 7 -0.11060971E+04 -0.25332082E-01 0.62965784E-01 + 8 -0.11060929E+04 0.41988542E-02 0.98128046E-02 + 9 -0.11060969E+04 -0.40459986E-02 0.22877983E-01 + 10 -0.11060963E+04 0.61022076E-03 0.31106077E-01 + 11 -0.11060956E+04 0.66114614E-03 0.16570623E-02 + 12 -0.11060971E+04 -0.14741048E-02 0.11597524E-01 + 13 -0.11060969E+04 0.18677228E-03 0.22777455E-02 + 14 -0.11060971E+04 -0.17852685E-03 0.52169639E-02 + 15 -0.11060971E+04 0.46009924E-04 0.17528535E-02 + 16 -0.11060971E+04 -0.51517275E-04 0.23751948E-02 + 17 -0.11060971E+04 0.12234286E-05 0.69687157E-03 + 18 -0.11060971E+04 -0.83608184E-05 0.99761369E-03 + 19 -0.11060971E+04 0.12322289E-05 0.17656051E-03 + 20 -0.11060971E+04 -0.18393221E-05 0.20553189E-02 + 21 -0.11060971E+04 0.58167518E-05 0.16539647E-03 + 22 -0.11060971E+04 -0.58052476E-05 0.73828350E-04 + 23 -0.11060971E+04 -0.41152134E-07 0.44363180E-04 + 24 -0.11060971E+04 -0.72441253E-09 0.29087714E-04 + 25 -0.11060971E+04 0.16748345E-08 0.97210763E-05 + +Total Energy: -1106.0971262375 H -30098.4342 eV +Extrapolated to 0K: -1106.1049930114 H -30098.6483 eV +Total Mermin free energy: -1106.1128597853 H -30098.8623 eV +Force related energy: -1106.1128597853 H -30098.8623 eV + +Volume: 0.504205E+05 au^3 0.747155E+04 A^3 +Pressure: 0.181659E-05 au 0.534459E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061129E+03 H energy change -3.0456891E-04 H +gradient norm 1.3336071E-02 H/a0 max. gradient 1.5056516E-03 H/a0 +step length 1.2516587E-01 a0 max. step 1.2157887E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 136 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060971E+04 0.00000000E+00 0.16030284E-01 + 2 -0.11060969E+04 0.18893122E-03 0.26996126E+00 + 3 -0.11059130E+04 0.18391235E+00 0.48314774E-01 + 4 -0.11060905E+04 -0.17748697E+00 0.23204124E-01 + 5 -0.11060961E+04 -0.56266187E-02 0.83890345E-01 + 6 -0.11060825E+04 0.13670801E-01 0.40803137E-02 + 7 -0.11060974E+04 -0.14967574E-01 0.91962885E-01 + 8 -0.11060762E+04 0.21263362E-01 0.12844459E-01 + 9 -0.11060972E+04 -0.21053540E-01 0.90380958E-02 + 10 -0.11060972E+04 -0.21415173E-04 0.19737387E-01 + 11 -0.11060967E+04 0.52637925E-03 0.13537122E-02 + 12 -0.11060975E+04 -0.73067102E-03 0.23058570E-01 + 13 -0.11060967E+04 0.77064482E-03 0.43983208E-02 + 14 -0.11060974E+04 -0.73829962E-03 0.22698579E-02 + 15 -0.11060974E+04 -0.30300727E-04 0.86424655E-03 + 16 -0.11060975E+04 -0.58237260E-05 0.64556508E-02 + 17 -0.11060974E+04 0.60193441E-04 0.78023399E-03 + 18 -0.11060975E+04 -0.60796570E-04 0.12614752E-02 + 19 -0.11060975E+04 0.81921235E-06 0.16526994E-03 + 20 -0.11060975E+04 -0.15298917E-05 0.13758119E-02 + 21 -0.11060975E+04 0.30007866E-05 0.16697042E-03 + 22 -0.11060975E+04 -0.29857188E-05 0.42755846E-04 + 23 -0.11060975E+04 -0.55373448E-07 0.55966085E-04 + 24 -0.11060975E+04 0.84003204E-08 0.14973817E-04 + 25 -0.11060975E+04 -0.57214038E-08 0.80197049E-05 + +Total Energy: -1106.0974563371 H -30098.4432 eV +Extrapolated to 0K: -1106.1053227947 H -30098.6572 eV +Total Mermin free energy: -1106.1131892523 H -30098.8713 eV +Force related energy: -1106.1131892523 H -30098.8713 eV + +Volume: 0.504161E+05 au^3 0.747089E+04 A^3 +Pressure: 0.189390E-05 au 0.557204E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061132E+03 H energy change -3.2946701E-04 H +gradient norm 1.3194840E-02 H/a0 max. gradient 1.5444786E-03 H/a0 +step length 1.5894530E-01 a0 max. step 1.1772544E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 137 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060975E+04 0.00000000E+00 0.17315862E-01 + 2 -0.11060970E+04 0.46505320E-03 0.30385084E+00 + 3 -0.11058296E+04 0.26737481E+00 0.31282777E-01 + 4 -0.11060946E+04 -0.26503271E+00 0.28503962E-01 + 5 -0.11060949E+04 -0.23370905E-03 0.82642056E-01 + 6 -0.11060792E+04 0.15702775E-01 0.26756665E-02 + 7 -0.11060978E+04 -0.18576642E-01 0.70837640E-01 + 8 -0.11060892E+04 0.85935826E-02 0.69429023E-02 + 9 -0.11060976E+04 -0.84855023E-02 0.33509162E-01 + 10 -0.11060960E+04 0.16029933E-02 0.17181248E-01 + 11 -0.11060976E+04 -0.15109076E-02 0.19190559E-02 + 12 -0.11060978E+04 -0.20654617E-03 0.54255916E-02 + 13 -0.11060977E+04 0.13887742E-04 0.29035203E-02 + 14 -0.11060978E+04 -0.90840358E-05 0.12664812E-01 + 15 -0.11060975E+04 0.26202774E-03 0.97444910E-03 + 16 -0.11060978E+04 -0.27263148E-03 0.54418025E-02 + 17 -0.11060977E+04 0.68417240E-04 0.45766413E-03 + 18 -0.11060978E+04 -0.69698301E-04 0.99070248E-03 + 19 -0.11060978E+04 0.20531686E-05 0.18185311E-03 + 20 -0.11060978E+04 -0.23514790E-05 0.28926800E-03 + 21 -0.11060978E+04 0.34253389E-07 0.13989986E-02 + 22 -0.11060978E+04 0.28802197E-05 0.27262916E-03 + 23 -0.11060978E+04 -0.28297040E-05 0.24180561E-03 + 24 -0.11060978E+04 -0.49146593E-07 0.14860606E-03 + 25 -0.11060978E+04 -0.51688176E-07 0.26529842E-04 + 26 -0.11060978E+04 -0.57248599E-07 0.25318765E-04 + 27 -0.11060978E+04 0.21252617E-08 0.40320374E-05 + +Total Energy: -1106.0977705949 H -30098.4517 eV +Extrapolated to 0K: -1106.1056366452 H -30098.6658 eV +Total Mermin free energy: -1106.1135026955 H -30098.8798 eV +Force related energy: -1106.1135026955 H -30098.8798 eV + +Volume: 0.504130E+05 au^3 0.747043E+04 A^3 +Pressure: 0.222557E-05 au 0.654784E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061135E+03 H energy change -3.1344321E-04 H +gradient norm 1.2905438E-02 H/a0 max. gradient 1.4333197E-03 H/a0 +step length 1.3680517E-01 a0 max. step 1.3619918E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 138 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060978E+04 0.00000000E+00 0.12305200E-01 + 2 -0.11060977E+04 0.26380328E-04 0.27292406E+00 + 3 -0.11059408E+04 0.15698553E+00 0.34797635E-01 + 4 -0.11060958E+04 -0.15499735E+00 0.39776430E-01 + 5 -0.11060949E+04 0.84798911E-03 0.30270540E-01 + 6 -0.11060973E+04 -0.24278627E-02 0.30495154E-01 + 7 -0.11060974E+04 -0.64849561E-04 0.97280374E-01 + 8 -0.11060778E+04 0.19605630E-01 0.13676221E-01 + 9 -0.11060978E+04 -0.20043305E-01 0.97475634E-02 + 10 -0.11060979E+04 -0.10465591E-03 0.11369561E-01 + 11 -0.11060980E+04 -0.14798253E-04 0.28619368E-02 + 12 -0.11060981E+04 -0.13023309E-03 0.18543587E-01 + 13 -0.11060973E+04 0.76053791E-03 0.11113313E-02 + 14 -0.11060981E+04 -0.76878540E-03 0.11519605E-01 + 15 -0.11060979E+04 0.19598579E-03 0.16904922E-02 + 16 -0.11060981E+04 -0.19306465E-03 0.21852981E-02 + 17 -0.11060981E+04 0.63805942E-06 0.32282086E-03 + 18 -0.11060981E+04 -0.50204540E-05 0.17166675E-02 + 19 -0.11060981E+04 0.44522567E-05 0.15474688E-03 + 20 -0.11060981E+04 -0.45662382E-05 0.56269849E-03 + 21 -0.11060981E+04 0.48919469E-06 0.46504957E-03 + 22 -0.11060981E+04 -0.29565854E-06 0.13070663E-03 + 23 -0.11060981E+04 -0.17556727E-06 0.18905206E-03 + 24 -0.11060981E+04 0.24669589E-07 0.12526692E-03 + 25 -0.11060981E+04 -0.34938921E-07 0.40088141E-04 + 26 -0.11060981E+04 -0.35929816E-07 0.25821010E-04 + 27 -0.11060981E+04 0.38926373E-09 0.38421938E-05 + +Total Energy: -1106.0980979692 H -30098.4606 eV +Extrapolated to 0K: -1106.1059636165 H -30098.6747 eV +Total Mermin free energy: -1106.1138292638 H -30098.8887 eV +Force related energy: -1106.1138292638 H -30098.8887 eV + +Volume: 0.504017E+05 au^3 0.746876E+04 A^3 +Pressure: 0.219594E-05 au 0.646067E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061138E+03 H energy change -3.2656835E-04 H +gradient norm 1.2386170E-02 H/a0 max. gradient 1.0604329E-03 H/a0 +step length 1.6650105E-01 a0 max. step 1.2703111E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 139 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060981E+04 0.00000000E+00 0.27382353E-01 + 2 -0.11060967E+04 0.13837307E-02 0.45376549E+00 + 3 -0.11056565E+04 0.44025873E+00 0.76997120E-01 + 4 -0.11060861E+04 -0.42965598E+00 0.25777758E-01 + 5 -0.11060968E+04 -0.10646454E-01 0.29440893E-01 + 6 -0.11060969E+04 -0.97540704E-04 0.38719488E-01 + 7 -0.11060961E+04 0.70947520E-03 0.82398835E-01 + 8 -0.11060876E+04 0.85698553E-02 0.54422907E-01 + 9 -0.11060929E+04 -0.53439125E-02 0.50372332E-01 + 10 -0.11060940E+04 -0.10913833E-02 0.15103432E-01 + 11 -0.11060980E+04 -0.39863267E-02 0.23040316E-01 + 12 -0.11060978E+04 0.20385092E-03 0.86987335E-02 + 13 -0.11060982E+04 -0.43533820E-03 0.65020104E-02 + 14 -0.11060983E+04 -0.78721645E-04 0.11468446E-01 + 15 -0.11060981E+04 0.24581997E-03 0.14280300E-02 + 16 -0.11060984E+04 -0.30789621E-03 0.43713625E-02 + 17 -0.11060983E+04 0.33645842E-04 0.45002847E-03 + 18 -0.11060984E+04 -0.38098055E-04 0.27048339E-02 + 19 -0.11060984E+04 0.12501087E-04 0.48062852E-03 + 20 -0.11060984E+04 -0.12415102E-04 0.67061060E-03 + 21 -0.11060984E+04 0.18933929E-06 0.23079128E-02 + 22 -0.11060984E+04 0.77715731E-05 0.27717547E-03 + 23 -0.11060984E+04 -0.82611273E-05 0.16029034E-03 + 24 -0.11060984E+04 -0.18206515E-06 0.18308369E-03 + 25 -0.11060984E+04 0.16752210E-07 0.21355813E-04 + 26 -0.11060984E+04 -0.84791282E-07 0.12311554E-04 + 27 -0.11060984E+04 0.15290880E-08 0.58827321E-05 + +Total Energy: -1106.0983749702 H -30098.4682 eV +Extrapolated to 0K: -1106.1062404074 H -30098.6822 eV +Total Mermin free energy: -1106.1141058446 H -30098.8962 eV +Force related energy: -1106.1141058446 H -30098.8962 eV + +Volume: 0.503988E+05 au^3 0.746834E+04 A^3 +Pressure: 0.248146E-05 au 0.730072E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061141E+03 H energy change -2.7658074E-04 H +gradient norm 1.1877341E-02 H/a0 max. gradient 1.1689144E-03 H/a0 +step length 1.2275733E-01 a0 max. step 1.3024146E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 140 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060984E+04 0.00000000E+00 0.16803479E-01 + 2 -0.11060978E+04 0.53357641E-03 0.35588966E+00 + 3 -0.11057667E+04 0.33113007E+00 0.62658326E-01 + 4 -0.11060891E+04 -0.32240051E+00 0.17421243E-01 + 5 -0.11060979E+04 -0.88354467E-02 0.80419743E-01 + 6 -0.11060888E+04 0.91355263E-02 0.58019052E-02 + 7 -0.11060985E+04 -0.97293275E-02 0.83696063E-01 + 8 -0.11060811E+04 0.17457847E-01 0.72845160E-02 + 9 -0.11060985E+04 -0.17416058E-01 0.16183978E-01 + 10 -0.11060983E+04 0.24471257E-03 0.20551960E-01 + 11 -0.11060982E+04 0.74309390E-04 0.18951742E-02 + 12 -0.11060986E+04 -0.43941157E-03 0.64369441E-02 + 13 -0.11060986E+04 0.55245795E-04 0.27319702E-02 + 14 -0.11060986E+04 -0.51843360E-04 0.11120602E-01 + 15 -0.11060983E+04 0.29926864E-03 0.20051307E-02 + 16 -0.11060986E+04 -0.30005506E-03 0.24493610E-02 + 17 -0.11060986E+04 0.94476004E-05 0.16051795E-02 + 18 -0.11060986E+04 -0.12958502E-04 0.25833770E-02 + 19 -0.11060986E+04 0.42517302E-05 0.10527781E-02 + 20 -0.11060986E+04 -0.60590430E-05 0.13802497E-02 + 21 -0.11060986E+04 0.13469221E-05 0.19836134E-02 + 22 -0.11060986E+04 0.43096315E-06 0.49363579E-03 + 23 -0.11060986E+04 -0.34461907E-05 0.52027497E-04 + 24 -0.11060986E+04 -0.49506434E-06 0.15813214E-03 + 25 -0.11060986E+04 0.50997869E-07 0.22238910E-04 + 26 -0.11060986E+04 -0.62553227E-07 0.13030904E-04 + 27 -0.11060986E+04 0.13008048E-08 0.72839707E-05 + +Total Energy: -1106.0986245611 H -30098.4750 eV +Extrapolated to 0K: -1106.1064898821 H -30098.6890 eV +Total Mermin free energy: -1106.1143552032 H -30098.9030 eV +Force related energy: -1106.1143552032 H -30098.9030 eV + +Volume: 0.503929E+05 au^3 0.746746E+04 A^3 +Pressure: 0.221059E-05 au 0.650379E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061144E+03 H energy change -2.4935867E-04 H +gradient norm 1.0851090E-02 H/a0 max. gradient 1.2809945E-03 H/a0 +step length 1.3654855E-01 a0 max. step 9.4677635E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 141 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060986E+04 0.00000000E+00 0.21991718E-01 + 2 -0.11060976E+04 0.98350280E-03 0.41274677E+00 + 3 -0.11057144E+04 0.38323321E+00 0.70484412E-01 + 4 -0.11060877E+04 -0.37329279E+00 0.17760032E-01 + 5 -0.11060981E+04 -0.10380519E-01 0.60755283E-01 + 6 -0.11060937E+04 0.44108680E-02 0.95819261E-02 + 7 -0.11060986E+04 -0.49583720E-02 0.61032887E-01 + 8 -0.11060892E+04 0.94456958E-02 0.23108050E-01 + 9 -0.11060981E+04 -0.88976863E-02 0.17046735E-01 + 10 -0.11060983E+04 -0.21560640E-03 0.23383469E-01 + 11 -0.11060980E+04 0.32754762E-03 0.80642903E-02 + 12 -0.11060987E+04 -0.70173741E-03 0.14018122E-01 + 13 -0.11060984E+04 0.29141962E-03 0.71754482E-02 + 14 -0.11060987E+04 -0.30403630E-03 0.72704380E-02 + 15 -0.11060987E+04 -0.31226705E-06 0.39585246E-02 + 16 -0.11060988E+04 -0.72261722E-04 0.26319519E-02 + 17 -0.11060988E+04 -0.21912873E-04 0.22801125E-02 + 18 -0.11060988E+04 -0.67377041E-05 0.43445131E-02 + 19 -0.11060988E+04 0.22747494E-04 0.68633085E-03 + 20 -0.11060988E+04 -0.27620458E-04 0.10578794E-02 + 21 -0.11060988E+04 0.54897009E-06 0.12390687E-02 + 22 -0.11060988E+04 0.13696422E-05 0.18745870E-03 + 23 -0.11060988E+04 -0.28272809E-05 0.34547527E-04 + 24 -0.11060988E+04 -0.57543957E-07 0.13770699E-03 + 25 -0.11060988E+04 0.33151082E-07 0.23891443E-04 + 26 -0.11060988E+04 -0.40297436E-07 0.20841614E-04 + 27 -0.11060988E+04 0.47953108E-09 0.48536449E-05 + +Total Energy: -1106.0987901376 H -30098.4795 eV +Extrapolated to 0K: -1106.1066554847 H -30098.6935 eV +Total Mermin free energy: -1106.1145208317 H -30098.9075 eV +Force related energy: -1106.1145208317 H -30098.9075 eV + +Volume: 0.503976E+05 au^3 0.746816E+04 A^3 +Pressure: 0.223269E-05 au 0.656878E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061145E+03 H energy change -1.6562852E-04 H +gradient norm 9.5893067E-03 H/a0 max. gradient 1.1600654E-03 H/a0 +step length 9.5280564E-02 a0 max. step 8.7316657E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 142 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060988E+04 0.00000000E+00 0.10163798E-01 + 2 -0.11060988E+04 0.24258607E-04 0.18140161E+00 + 3 -0.11060471E+04 0.51649677E-01 0.20489940E-01 + 4 -0.11060981E+04 -0.50944710E-01 0.16627397E-01 + 5 -0.11060983E+04 -0.25438367E-03 0.65007204E-01 + 6 -0.11060902E+04 0.80720162E-02 0.26926518E-02 + 7 -0.11060989E+04 -0.86562127E-02 0.33557201E-01 + 8 -0.11060970E+04 0.18599814E-02 0.47852939E-02 + 9 -0.11060989E+04 -0.18488152E-02 0.17849488E-01 + 10 -0.11060987E+04 0.22913854E-03 0.14107042E-01 + 11 -0.11060985E+04 0.15830583E-03 0.89222707E-03 + 12 -0.11060989E+04 -0.41038464E-03 0.58746644E-02 + 13 -0.11060989E+04 0.42268108E-04 0.39811697E-03 + 14 -0.11060989E+04 -0.43491374E-04 0.12505475E-02 + 15 -0.11060989E+04 0.24666253E-05 0.15329381E-02 + 16 -0.11060989E+04 0.16967972E-05 0.45765951E-02 + 17 -0.11060989E+04 0.29198966E-04 0.15178985E-03 + 18 -0.11060989E+04 -0.33552860E-04 0.13281231E-02 + 19 -0.11060989E+04 0.36850950E-05 0.13767805E-03 + 20 -0.11060989E+04 -0.36858928E-05 0.22294113E-03 + 21 -0.11060989E+04 0.57638090E-07 0.30739924E-03 + 22 -0.11060989E+04 0.54996917E-07 0.34199323E-04 + 23 -0.11060989E+04 -0.13051522E-06 0.20013013E-04 + 24 -0.11060989E+04 -0.21861979E-08 0.14848934E-04 + 25 -0.11060989E+04 -0.21816504E-08 0.83895007E-05 + +Total Energy: -1106.0989127032 H -30098.4828 eV +Extrapolated to 0K: -1106.1067780693 H -30098.6968 eV +Total Mermin free energy: -1106.1146434353 H -30098.9109 eV +Force related energy: -1106.1146434353 H -30098.9109 eV + +Volume: 0.504053E+05 au^3 0.746930E+04 A^3 +Pressure: 0.197530E-05 au 0.581152E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061146E+03 H energy change -1.2260360E-04 H +gradient norm 8.8819380E-03 H/a0 max. gradient 7.8434749E-04 H/a0 +step length 7.4144778E-02 a0 max. step 5.9179718E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 143 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060989E+04 0.00000000E+00 0.10182418E-01 + 2 -0.11060988E+04 0.15276307E-03 0.21832659E+00 + 3 -0.11059875E+04 0.11124303E+00 0.23099602E-01 + 4 -0.11060975E+04 -0.10994250E+00 0.17698830E-01 + 5 -0.11060982E+04 -0.78381976E-03 0.47025047E-01 + 6 -0.11060944E+04 0.38244962E-02 0.35047296E-02 + 7 -0.11060990E+04 -0.45849436E-02 0.38113737E-01 + 8 -0.11060966E+04 0.24015408E-02 0.69725336E-02 + 9 -0.11060989E+04 -0.23402362E-02 0.16555321E-01 + 10 -0.11060987E+04 0.24236265E-03 0.13551016E-01 + 11 -0.11060988E+04 -0.14911174E-03 0.60468960E-03 + 12 -0.11060990E+04 -0.17506231E-03 0.30769111E-02 + 13 -0.11060990E+04 0.95112357E-05 0.93352879E-03 + 14 -0.11060990E+04 -0.92050609E-05 0.73506541E-02 + 15 -0.11060989E+04 0.10167784E-03 0.24846060E-03 + 16 -0.11060990E+04 -0.10248512E-03 0.28766997E-02 + 17 -0.11060990E+04 0.24203024E-04 0.14249091E-03 + 18 -0.11060990E+04 -0.24292905E-04 0.16070072E-02 + 19 -0.11060990E+04 0.39763747E-05 0.10650535E-03 + 20 -0.11060990E+04 -0.40079105E-05 0.39715941E-03 + 21 -0.11060990E+04 0.15976616E-06 0.16856278E-03 + 22 -0.11060990E+04 -0.12438522E-06 0.36435268E-04 + 23 -0.11060990E+04 -0.41109843E-07 0.25985828E-04 + 24 -0.11060990E+04 0.17487309E-08 0.83714071E-05 + +Total Energy: -1106.0990248174 H -30098.4859 eV +Extrapolated to 0K: -1106.1068901418 H -30098.6999 eV +Total Mermin free energy: -1106.1147554661 H -30098.9139 eV +Force related energy: -1106.1147554661 H -30098.9139 eV + +Volume: 0.504128E+05 au^3 0.747041E+04 A^3 +Pressure: 0.181462E-05 au 0.533881E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061148E+03 H energy change -1.1203079E-04 H +gradient norm 8.8333585E-03 H/a0 max. gradient 1.0089716E-03 H/a0 +step length 7.0085281E-02 a0 max. step 5.6041875E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 144 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060990E+04 0.00000000E+00 0.17340236E-01 + 2 -0.11060985E+04 0.53177512E-03 0.35843023E+00 + 3 -0.11058317E+04 0.26682097E+00 0.50330578E-01 + 4 -0.11060940E+04 -0.26236232E+00 0.15970271E-01 + 5 -0.11060986E+04 -0.45678552E-02 0.48951500E-01 + 6 -0.11060957E+04 0.29423857E-02 0.63419698E-02 + 7 -0.11060990E+04 -0.33886396E-02 0.73142293E-01 + 8 -0.11060916E+04 0.74414569E-02 0.13390864E-01 + 9 -0.11060987E+04 -0.71413592E-02 0.90446522E-02 + 10 -0.11060990E+04 -0.25351384E-03 0.93450549E-02 + 11 -0.11060990E+04 -0.23004882E-05 0.18909222E-02 + 12 -0.11060991E+04 -0.11391313E-03 0.53161657E-02 + 13 -0.11060991E+04 0.13955643E-04 0.30984085E-02 + 14 -0.11060991E+04 -0.88205113E-05 0.45092447E-02 + 15 -0.11060991E+04 0.29743810E-04 0.29798038E-02 + 16 -0.11060991E+04 -0.28287639E-04 0.29583153E-02 + 17 -0.11060991E+04 -0.21784062E-05 0.11056575E-02 + 18 -0.11060991E+04 -0.10141969E-04 0.90218490E-03 + 19 -0.11060991E+04 -0.14395719E-05 0.34479273E-03 + 20 -0.11060991E+04 -0.70167357E-06 0.53070649E-03 + 21 -0.11060991E+04 0.30908268E-07 0.44590427E-03 + 22 -0.11060991E+04 -0.10570670E-06 0.11434196E-03 + 23 -0.11060991E+04 -0.17053253E-06 0.52191999E-04 + 24 -0.11060991E+04 -0.26867610E-07 0.28889013E-04 + 25 -0.11060991E+04 -0.54617431E-08 0.99816910E-05 + +Total Energy: -1106.0991262812 H -30098.4886 eV +Extrapolated to 0K: -1106.1069914987 H -30098.7026 eV +Total Mermin free energy: -1106.1148567163 H -30098.9167 eV +Force related energy: -1106.1148567163 H -30098.9167 eV + +Volume: 0.504232E+05 au^3 0.747194E+04 A^3 +Pressure: 0.169251E-05 au 0.497955E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061149E+03 H energy change -1.0125014E-04 H +gradient norm 8.8774681E-03 H/a0 max. gradient 1.0327215E-03 H/a0 +step length 7.5145468E-02 a0 max. step 6.1565828E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 145 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060991E+04 0.00000000E+00 0.23301277E-01 + 2 -0.11060981E+04 0.10248025E-02 0.42427790E+00 + 3 -0.11057187E+04 0.37938673E+00 0.64231768E-01 + 4 -0.11060906E+04 -0.37188584E+00 0.17632682E-01 + 5 -0.11060985E+04 -0.79479043E-02 0.36174093E-01 + 6 -0.11060976E+04 0.96669743E-03 0.11128411E-01 + 7 -0.11060990E+04 -0.13987270E-02 0.63287942E-01 + 8 -0.11060934E+04 0.56046200E-02 0.27388250E-01 + 9 -0.11060981E+04 -0.47376061E-02 0.21529036E-01 + 10 -0.11060984E+04 -0.31495455E-03 0.12451625E-01 + 11 -0.11060990E+04 -0.58301348E-03 0.91421983E-02 + 12 -0.11060991E+04 -0.81695039E-04 0.80618546E-02 + 13 -0.11060991E+04 0.54118004E-06 0.49277321E-02 + 14 -0.11060992E+04 -0.10545456E-03 0.54145270E-02 + 15 -0.11060992E+04 -0.12647700E-04 0.78176625E-03 + 16 -0.11060992E+04 -0.36680411E-04 0.20137456E-02 + 17 -0.11060992E+04 0.10141755E-04 0.56360326E-03 + 18 -0.11060992E+04 -0.10598273E-04 0.11579260E-02 + 19 -0.11060992E+04 0.13793613E-05 0.24639853E-03 + 20 -0.11060992E+04 -0.17059019E-05 0.29578559E-03 + 21 -0.11060992E+04 0.54208158E-08 0.60529720E-03 + 22 -0.11060992E+04 0.20319681E-06 0.77728535E-04 + 23 -0.11060992E+04 -0.32155594E-06 0.58898873E-04 + 24 -0.11060992E+04 -0.23287612E-08 0.11488009E-03 + 25 -0.11060992E+04 0.20891548E-07 0.21400307E-04 + 26 -0.11060992E+04 -0.34150617E-07 0.21634837E-04 + 27 -0.11060992E+04 0.22171207E-08 0.13914430E-04 + 28 -0.11060992E+04 -0.59640115E-09 0.74443366E-05 + +Total Energy: -1106.0992483242 H -30098.4919 eV +Extrapolated to 0K: -1106.1071134170 H -30098.7060 eV +Total Mermin free energy: -1106.1149785099 H -30098.9200 eV +Force related energy: -1106.1149785099 H -30098.9200 eV + +Volume: 0.504272E+05 au^3 0.747254E+04 A^3 +Pressure: 0.163446E-05 au 0.480875E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061150E+03 H energy change -1.2179363E-04 H +gradient norm 8.6766039E-03 H/a0 max. gradient 1.0005140E-03 H/a0 +step length 7.3676376E-02 a0 max. step 6.4696703E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 146 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060992E+04 0.00000000E+00 0.26909314E-01 + 2 -0.11060978E+04 0.14041626E-02 0.44974887E+00 + 3 -0.11056759E+04 0.42195481E+00 0.70304743E-01 + 4 -0.11060891E+04 -0.41321751E+00 0.20812183E-01 + 5 -0.11060983E+04 -0.92173156E-02 0.39220026E-01 + 6 -0.11060979E+04 0.38267763E-03 0.19885362E-01 + 7 -0.11060988E+04 -0.85354983E-03 0.35598179E-01 + 8 -0.11060974E+04 0.13488497E-02 0.44765190E-01 + 9 -0.11060963E+04 0.11103639E-02 0.34943698E-01 + 10 -0.11060970E+04 -0.63120684E-03 0.11200992E-01 + 11 -0.11060991E+04 -0.21541431E-02 0.90272163E-02 + 12 -0.11060992E+04 -0.70288066E-04 0.46593415E-02 + 13 -0.11060993E+04 -0.12725469E-03 0.41147275E-02 + 14 -0.11060993E+04 -0.63646653E-05 0.30481236E-02 + 15 -0.11060993E+04 -0.19560752E-04 0.67487118E-03 + 16 -0.11060994E+04 -0.10254008E-04 0.56316393E-02 + 17 -0.11060993E+04 0.27074580E-04 0.46977504E-03 + 18 -0.11060994E+04 -0.27891588E-04 0.18511611E-02 + 19 -0.11060994E+04 0.24865683E-05 0.24890272E-03 + 20 -0.11060994E+04 -0.27503054E-05 0.11031722E-03 + 21 -0.11060994E+04 -0.98325927E-07 0.41500416E-03 + 22 -0.11060994E+04 0.21583492E-06 0.82421366E-04 + 23 -0.11060994E+04 -0.22963422E-06 0.15000440E-03 + 24 -0.11060994E+04 0.53626536E-07 0.58180009E-04 + 25 -0.11060994E+04 -0.50122480E-07 0.12252820E-04 + 26 -0.11060994E+04 -0.97343218E-08 0.23419439E-04 + 27 -0.11060994E+04 0.24076598E-08 0.65906827E-05 + +Total Energy: -1106.0993561067 H -30098.4949 eV +Extrapolated to 0K: -1106.1072211068 H -30098.7089 eV +Total Mermin free energy: -1106.1150861068 H -30098.9229 eV +Force related energy: -1106.1150861068 H -30098.9229 eV + +Volume: 0.504333E+05 au^3 0.747344E+04 A^3 +Pressure: 0.173766E-05 au 0.511237E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061151E+03 H energy change -1.0759688E-04 H +gradient norm 8.2924244E-03 H/a0 max. gradient 7.4655429E-04 H/a0 +step length 7.6936254E-02 a0 max. step 6.6477989E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 147 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060994E+04 0.00000000E+00 0.26615935E-01 + 2 -0.11060980E+04 0.13593355E-02 0.44889751E+00 + 3 -0.11056802E+04 0.41781745E+00 0.69242393E-01 + 4 -0.11060897E+04 -0.40951810E+00 0.21860171E-01 + 5 -0.11060984E+04 -0.86794446E-02 0.33102105E-01 + 6 -0.11060984E+04 0.23041598E-04 0.19286099E-01 + 7 -0.11060990E+04 -0.63759197E-03 0.45017967E-01 + 8 -0.11060963E+04 0.27176312E-02 0.44546698E-01 + 9 -0.11060964E+04 -0.15983218E-03 0.34027791E-01 + 10 -0.11060970E+04 -0.53999455E-03 0.10864384E-01 + 11 -0.11060993E+04 -0.22801115E-02 0.10269549E-01 + 12 -0.11060993E+04 -0.31650589E-04 0.11347527E-01 + 13 -0.11060992E+04 0.57368559E-04 0.43412982E-02 + 14 -0.11060994E+04 -0.21467681E-03 0.65264823E-02 + 15 -0.11060994E+04 0.49800126E-05 0.60494143E-03 + 16 -0.11060995E+04 -0.41628328E-04 0.49796899E-02 + 17 -0.11060994E+04 0.60199998E-04 0.31101469E-03 + 18 -0.11060995E+04 -0.60503483E-04 0.18775380E-02 + 19 -0.11060995E+04 0.53197505E-05 0.40763357E-03 + 20 -0.11060995E+04 -0.52241612E-05 0.17768736E-03 + 21 -0.11060995E+04 -0.20947050E-06 0.39304563E-03 + 22 -0.11060995E+04 0.25227473E-06 0.11015748E-03 + 23 -0.11060995E+04 -0.29323019E-06 0.15173251E-03 + 24 -0.11060995E+04 0.37006203E-07 0.10533992E-03 + 25 -0.11060995E+04 -0.38965709E-07 0.16181520E-04 + 26 -0.11060995E+04 -0.23877192E-07 0.17515035E-04 + 27 -0.11060995E+04 0.12814780E-08 0.50037908E-05 + +Total Energy: -1106.0994798165 H -30098.4982 eV +Extrapolated to 0K: -1106.1073448001 H -30098.7123 eV +Total Mermin free energy: -1106.1152097837 H -30098.9263 eV +Force related energy: -1106.1152097837 H -30098.9263 eV + +Volume: 0.504325E+05 au^3 0.747332E+04 A^3 +Pressure: 0.179157E-05 au 0.527097E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061152E+03 H energy change -1.2367688E-04 H +gradient norm 8.1183437E-03 H/a0 max. gradient 7.3456241E-04 H/a0 +step length 7.6939334E-02 a0 max. step 7.8181644E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 148 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060995E+04 0.00000000E+00 0.26522399E-01 + 2 -0.11060982E+04 0.13255779E-02 0.44849376E+00 + 3 -0.11056786E+04 0.41951736E+00 0.72779912E-01 + 4 -0.11060887E+04 -0.41005553E+00 0.20393180E-01 + 5 -0.11060987E+04 -0.99856563E-02 0.42808795E-01 + 6 -0.11060971E+04 0.15777501E-02 0.17593605E-01 + 7 -0.11060990E+04 -0.19315148E-02 0.24501258E-01 + 8 -0.11060986E+04 0.38836979E-03 0.41853297E-01 + 9 -0.11060966E+04 0.20096583E-02 0.35815262E-01 + 10 -0.11060972E+04 -0.57677607E-03 0.10064398E-01 + 11 -0.11060993E+04 -0.21049042E-02 0.11260894E-01 + 12 -0.11060993E+04 -0.93547376E-05 0.55933825E-02 + 13 -0.11060995E+04 -0.19717616E-03 0.55971692E-02 + 14 -0.11060995E+04 0.43931439E-05 0.29700551E-02 + 15 -0.11060996E+04 -0.44029673E-04 0.60578272E-03 + 16 -0.11060996E+04 -0.17397549E-04 0.27471980E-02 + 17 -0.11060996E+04 0.12339894E-04 0.55429757E-03 + 18 -0.11060996E+04 -0.12427874E-04 0.26601173E-02 + 19 -0.11060996E+04 0.89687674E-05 0.53021894E-03 + 20 -0.11060996E+04 -0.89786627E-05 0.37368966E-03 + 21 -0.11060996E+04 -0.28507156E-06 0.38028609E-03 + 22 -0.11060996E+04 0.29658850E-07 0.36520934E-03 + 23 -0.11060996E+04 0.46122068E-07 0.71247809E-04 + 24 -0.11060996E+04 -0.27432634E-06 0.60246519E-04 + 25 -0.11060996E+04 -0.32691787E-08 0.49269161E-05 + +Total Energy: -1106.0995796396 H -30098.5010 eV +Extrapolated to 0K: -1106.1074446679 H -30098.7150 eV +Total Mermin free energy: -1106.1153096962 H -30098.9290 eV +Force related energy: -1106.1153096962 H -30098.9290 eV + +Volume: 0.504368E+05 au^3 0.747396E+04 A^3 +Pressure: 0.192529E-05 au 0.566439E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061153E+03 H energy change -9.9912520E-05 H +gradient norm 8.0789433E-03 H/a0 max. gradient 9.9861568E-04 H/a0 +step length 7.5137060E-02 a0 max. step 7.2900841E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 149 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060996E+04 0.00000000E+00 0.23400117E-01 + 2 -0.11060985E+04 0.10923667E-02 0.42860839E+00 + 3 -0.11056692E+04 0.42932946E+00 0.63084406E-01 + 4 -0.11060901E+04 -0.42094376E+00 0.16652625E-01 + 5 -0.11060991E+04 -0.90176497E-02 0.24040064E-01 + 6 -0.11060988E+04 0.30655517E-03 0.15727840E-01 + 7 -0.11060992E+04 -0.34542620E-03 0.36953065E-01 + 8 -0.11060974E+04 0.17289596E-02 0.25982115E-01 + 9 -0.11060986E+04 -0.11543623E-02 0.19128747E-01 + 10 -0.11060988E+04 -0.24111784E-03 0.17142507E-01 + 11 -0.11060994E+04 -0.59321271E-03 0.10348415E-01 + 12 -0.11060995E+04 -0.98612809E-04 0.13757896E-01 + 13 -0.11060992E+04 0.29482006E-03 0.48982245E-02 + 14 -0.11060996E+04 -0.41911661E-03 0.40329162E-02 + 15 -0.11060997E+04 -0.21806614E-04 0.73405895E-03 + 16 -0.11060997E+04 -0.26598173E-04 0.11218348E-02 + 17 -0.11060997E+04 0.10484396E-05 0.84988187E-03 + 18 -0.11060997E+04 -0.85647434E-06 0.63440296E-03 + 19 -0.11060997E+04 -0.29731609E-06 0.20829674E-02 + 20 -0.11060997E+04 0.33462325E-05 0.13747063E-03 + 21 -0.11060997E+04 -0.40978280E-05 0.68463820E-03 + 22 -0.11060997E+04 0.70279430E-06 0.54903796E-03 + 23 -0.11060997E+04 -0.24558790E-06 0.68332384E-04 + 24 -0.11060997E+04 -0.49542564E-06 0.76577348E-04 + 25 -0.11060997E+04 0.70181159E-08 0.75060601E-05 + +Total Energy: -1106.0996900416 H -30098.5040 eV +Extrapolated to 0K: -1106.1075551383 H -30098.7180 eV +Total Mermin free energy: -1106.1154202349 H -30098.9320 eV +Force related energy: -1106.1154202349 H -30098.9320 eV + +Volume: 0.504373E+05 au^3 0.747404E+04 A^3 +Pressure: 0.187682E-05 au 0.552180E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061154E+03 H energy change -1.1053873E-04 H +gradient norm 7.8632080E-03 H/a0 max. gradient 8.7040757E-04 H/a0 +step length 7.5964937E-02 a0 max. step 7.8471994E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 150 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060997E+04 0.00000000E+00 0.18903691E-01 + 2 -0.11060987E+04 0.96838520E-03 0.38465555E+00 + 3 -0.11056577E+04 0.44100713E+00 0.51280639E-01 + 4 -0.11060931E+04 -0.43543468E+00 0.16403033E-01 + 5 -0.11060992E+04 -0.60364431E-02 0.58052819E-01 + 6 -0.11060939E+04 0.52570649E-02 0.51059161E-02 + 7 -0.11060997E+04 -0.57922534E-02 0.59096602E-01 + 8 -0.11060912E+04 0.85267285E-02 0.10776875E-01 + 9 -0.11060996E+04 -0.84437253E-02 0.11799746E-01 + 10 -0.11060995E+04 0.11743444E-03 0.22266105E-02 + 11 -0.11060998E+04 -0.24059574E-03 0.65504046E-02 + 12 -0.11060997E+04 0.51986642E-04 0.76042739E-02 + 13 -0.11060997E+04 0.18714516E-04 0.28673620E-02 + 14 -0.11060998E+04 -0.60202114E-04 0.61521117E-02 + 15 -0.11060997E+04 0.52364622E-04 0.25149547E-02 + 16 -0.11060998E+04 -0.54772490E-04 0.16201760E-02 + 17 -0.11060998E+04 -0.95186422E-05 0.19089384E-02 + 18 -0.11060998E+04 0.42586407E-07 0.14419275E-02 + 19 -0.11060998E+04 -0.13124513E-05 0.10972122E-02 + 20 -0.11060998E+04 -0.16524014E-05 0.88468826E-03 + 21 -0.11060998E+04 -0.12358350E-05 0.55681473E-03 + 22 -0.11060998E+04 -0.41205749E-06 0.42223329E-03 + 23 -0.11060998E+04 0.75647222E-07 0.66664146E-04 + 24 -0.11060998E+04 -0.41417161E-06 0.59234543E-04 + 25 -0.11060998E+04 0.60963430E-08 0.90238593E-05 + +Total Energy: -1106.0997673269 H -30098.5061 eV +Extrapolated to 0K: -1106.1076324403 H -30098.7201 eV +Total Mermin free energy: -1106.1154975538 H -30098.9341 eV +Force related energy: -1106.1154975538 H -30098.9341 eV + +Volume: 0.504450E+05 au^3 0.747518E+04 A^3 +Pressure: 0.183943E-05 au 0.541179E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061155E+03 H energy change -7.7318850E-05 H +gradient norm 7.4531315E-03 H/a0 max. gradient 7.0478034E-04 H/a0 +step length 7.1460837E-02 a0 max. step 6.6437637E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 151 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060998E+04 0.00000000E+00 0.13398222E-01 + 2 -0.11060990E+04 0.73846344E-03 0.30229856E+00 + 3 -0.11057320E+04 0.36701146E+00 0.50332856E-01 + 4 -0.11060897E+04 -0.35769218E+00 0.91659222E-02 + 5 -0.11060996E+04 -0.98433978E-02 0.22781420E-01 + 6 -0.11060988E+04 0.74720545E-03 0.62788833E-02 + 7 -0.11060998E+04 -0.97828638E-03 0.50401537E-01 + 8 -0.11060930E+04 0.67969506E-02 0.16350504E-01 + 9 -0.11060995E+04 -0.65152484E-02 0.31193698E-02 + 10 -0.11060998E+04 -0.32877856E-03 0.38197388E-02 + 11 -0.11060998E+04 -0.21090248E-05 0.33272992E-02 + 12 -0.11060998E+04 -0.27800909E-05 0.12506843E-01 + 13 -0.11060997E+04 0.17613259E-03 0.21798194E-02 + 14 -0.11060998E+04 -0.17848650E-03 0.27788214E-02 + 15 -0.11060998E+04 0.41827664E-05 0.48689010E-03 + 16 -0.11060998E+04 -0.11851238E-04 0.21465368E-02 + 17 -0.11060998E+04 0.84705857E-05 0.32398359E-03 + 18 -0.11060998E+04 -0.85638335E-05 0.20981604E-02 + 19 -0.11060998E+04 0.85355721E-05 0.25786387E-03 + 20 -0.11060998E+04 -0.85993590E-05 0.15916710E-02 + 21 -0.11060998E+04 0.23950770E-05 0.82983008E-04 + 22 -0.11060998E+04 -0.24439996E-05 0.91587351E-04 + 23 -0.11060998E+04 0.73787305E-08 0.51559173E-04 + 24 -0.11060998E+04 -0.16932972E-07 0.18171469E-04 + 25 -0.11060998E+04 -0.41302428E-08 0.87949105E-05 + +Total Energy: -1106.0998462776 H -30098.5082 eV +Extrapolated to 0K: -1106.1077113157 H -30098.7222 eV +Total Mermin free energy: -1106.1155763537 H -30098.9362 eV +Force related energy: -1106.1155763537 H -30098.9362 eV + +Volume: 0.504493E+05 au^3 0.747581E+04 A^3 +Pressure: 0.165391E-05 au 0.486598E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061156E+03 H energy change -7.8799948E-05 H +gradient norm 7.1219658E-03 H/a0 max. gradient 6.8750689E-04 H/a0 +step length 6.4717821E-02 a0 max. step 6.3186350E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 152 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060998E+04 0.00000000E+00 0.15208339E-01 + 2 -0.11060993E+04 0.52940022E-03 0.25787160E+00 + 3 -0.11058612E+04 0.23808836E+00 0.66885974E-01 + 4 -0.11060852E+04 -0.22394439E+00 0.80250658E-02 + 5 -0.11060998E+04 -0.14577892E-01 0.48005960E-01 + 6 -0.11060942E+04 0.55764770E-02 0.28987066E-02 + 7 -0.11060999E+04 -0.57142191E-02 0.53777821E-01 + 8 -0.11060938E+04 0.60464711E-02 0.10413333E-01 + 9 -0.11060997E+04 -0.59054594E-02 0.69153427E-02 + 10 -0.11060998E+04 -0.93825881E-04 0.44098705E-02 + 11 -0.11060999E+04 -0.31106388E-04 0.17754660E-02 + 12 -0.11060999E+04 -0.22987471E-04 0.11522963E-01 + 13 -0.11060997E+04 0.17451447E-03 0.39950075E-02 + 14 -0.11060999E+04 -0.15275725E-03 0.11029154E-02 + 15 -0.11060999E+04 -0.25851097E-04 0.28946093E-03 + 16 -0.11060999E+04 -0.26853750E-05 0.22711712E-02 + 17 -0.11060999E+04 0.86841590E-05 0.36802424E-03 + 18 -0.11060999E+04 -0.86507225E-05 0.13414424E-02 + 19 -0.11060999E+04 0.35789617E-05 0.16685591E-03 + 20 -0.11060999E+04 -0.37030175E-05 0.15136531E-02 + 21 -0.11060999E+04 0.37855937E-05 0.11713870E-03 + 22 -0.11060999E+04 -0.38049966E-05 0.56970608E-04 + 23 -0.11060999E+04 -0.30293450E-07 0.30285061E-04 + 24 -0.11060999E+04 -0.53009899E-08 0.10174591E-04 + 25 -0.11060999E+04 -0.10581971E-08 0.97990352E-05 + +Total Energy: -1106.0999023817 H -30098.5097 eV +Extrapolated to 0K: -1106.1077672354 H -30098.7238 eV +Total Mermin free energy: -1106.1156320892 H -30098.9378 eV +Force related energy: -1106.1156320892 H -30098.9378 eV + +Volume: 0.504583E+05 au^3 0.747715E+04 A^3 +Pressure: 0.156848E-05 au 0.461462E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061156E+03 H energy change -5.5735432E-05 H +gradient norm 6.9612976E-03 H/a0 max. gradient 7.5178639E-04 H/a0 +step length 6.1470883E-02 a0 max. step 5.3827295E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 153 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11060999E+04 0.00000000E+00 0.13364752E-01 + 2 -0.11060996E+04 0.26581627E-03 0.23119774E+00 + 3 -0.11059771E+04 0.12250155E+00 0.43837463E-01 + 4 -0.11060931E+04 -0.11600143E+00 0.11123915E-01 + 5 -0.11060997E+04 -0.65525947E-02 0.44279574E-01 + 6 -0.11060955E+04 0.41892990E-02 0.19069336E-02 + 7 -0.11061000E+04 -0.44604305E-02 0.41507129E-01 + 8 -0.11060971E+04 0.29021778E-02 0.83995731E-02 + 9 -0.11060998E+04 -0.27403927E-02 0.60901856E-02 + 10 -0.11060999E+04 -0.87497022E-04 0.18491514E-01 + 11 -0.11060995E+04 0.38472435E-03 0.74760768E-03 + 12 -0.11061000E+04 -0.46511177E-03 0.75545143E-02 + 13 -0.11060999E+04 0.81850821E-04 0.90423461E-03 + 14 -0.11061000E+04 -0.80695442E-04 0.53132672E-02 + 15 -0.11060999E+04 0.70422672E-04 0.58023487E-03 + 16 -0.11061000E+04 -0.71799043E-04 0.41829125E-02 + 17 -0.11060999E+04 0.29238176E-04 0.44433674E-03 + 18 -0.11061000E+04 -0.29510669E-04 0.90519733E-03 + 19 -0.11061000E+04 0.77200070E-06 0.11615442E-03 + 20 -0.11061000E+04 -0.11121040E-05 0.14782818E-02 + 21 -0.11061000E+04 0.29515140E-05 0.12010862E-03 + 22 -0.11061000E+04 -0.29440071E-05 0.20734052E-04 + 23 -0.11061000E+04 -0.20912694E-07 0.17863610E-04 + 24 -0.11061000E+04 -0.49226401E-09 0.12389099E-04 + 25 -0.11061000E+04 0.56479621E-09 0.55146443E-05 + +Total Energy: -1106.0999671170 H -30098.5115 eV +Extrapolated to 0K: -1106.1078317159 H -30098.7255 eV +Total Mermin free energy: -1106.1156963147 H -30098.9395 eV +Force related energy: -1106.1156963147 H -30098.9395 eV + +Volume: 0.504634E+05 au^3 0.747790E+04 A^3 +Pressure: 0.146705E-05 au 0.431620E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061157E+03 H energy change -6.4225593E-05 H +gradient norm 6.7771805E-03 H/a0 max. gradient 9.3065634E-04 H/a0 +step length 6.0527841E-02 a0 max. step 5.5927951E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 154 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061000E+04 0.00000000E+00 0.67050970E-02 + 2 -0.11061000E+04 0.16258297E-04 0.12350292E+00 + 3 -0.11060765E+04 0.23457162E-01 0.13651015E-01 + 4 -0.11060997E+04 -0.23239266E-01 0.17920621E-01 + 5 -0.11060996E+04 0.13577382E-03 0.55056503E-01 + 6 -0.11060940E+04 0.55894323E-02 0.29446841E-02 + 7 -0.11061000E+04 -0.59952031E-02 0.10339425E-01 + 8 -0.11060999E+04 0.92820026E-04 0.39533480E-02 + 9 -0.11061000E+04 -0.76513360E-04 0.15075042E-01 + 10 -0.11060996E+04 0.43522899E-03 0.62011103E-02 + 11 -0.11061000E+04 -0.41757321E-03 0.15978967E-02 + 12 -0.11061000E+04 -0.46899427E-04 0.12872316E-02 + 13 -0.11061000E+04 -0.62568802E-06 0.25679856E-02 + 14 -0.11061000E+04 0.36353315E-05 0.71075908E-02 + 15 -0.11060999E+04 0.10593510E-03 0.59084208E-03 + 16 -0.11061000E+04 -0.11115363E-03 0.57491683E-03 + 17 -0.11061000E+04 -0.29933676E-06 0.82935334E-03 + 18 -0.11061000E+04 0.34427921E-06 0.13071245E-02 + 19 -0.11061000E+04 0.20547702E-05 0.11170433E-03 + 20 -0.11061000E+04 -0.27897736E-05 0.96685165E-04 + 21 -0.11061000E+04 -0.59449121E-08 0.98771539E-03 + 22 -0.11061000E+04 0.13201127E-05 0.55665904E-04 + 23 -0.11061000E+04 -0.13240349E-05 0.36325586E-04 + 24 -0.11061000E+04 -0.25736426E-08 0.77463583E-05 + +Total Energy: -1106.1000188109 H -30098.5129 eV +Extrapolated to 0K: -1106.1078831331 H -30098.7269 eV +Total Mermin free energy: -1106.1157474552 H -30098.9409 eV +Force related energy: -1106.1157474552 H -30098.9409 eV + +Volume: 0.504706E+05 au^3 0.747897E+04 A^3 +Pressure: 0.151802E-05 au 0.446618E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061157E+03 H energy change -5.1140501E-05 H +gradient norm 6.3399346E-03 H/a0 max. gradient 8.1021126E-04 H/a0 +step length 5.9544389E-02 a0 max. step 5.2403240E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 155 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061000E+04 0.00000000E+00 0.31482864E-02 + 2 -0.11061000E+04 -0.23952892E-04 0.79056945E-01 + 3 -0.11060820E+04 0.18003133E-01 0.10426294E-01 + 4 -0.11060997E+04 -0.17634611E-01 0.11833364E-01 + 5 -0.11060999E+04 -0.18020557E-03 0.27499417E-01 + 6 -0.11060983E+04 0.16040131E-02 0.22049617E-02 + 7 -0.11061001E+04 -0.18097360E-02 0.91913275E-02 + 8 -0.11060999E+04 0.12852990E-03 0.40396146E-02 + 9 -0.11061000E+04 -0.10642291E-03 0.11017720E-01 + 10 -0.11060999E+04 0.17897743E-03 0.12520725E-02 + 11 -0.11061001E+04 -0.20899732E-03 0.32009967E-02 + 12 -0.11061001E+04 0.92222490E-05 0.88352370E-03 + 13 -0.11061001E+04 -0.12701588E-04 0.26896156E-02 + 14 -0.11061001E+04 0.11031868E-04 0.24538300E-02 + 15 -0.11061001E+04 0.18816265E-05 0.48116973E-03 + 16 -0.11061001E+04 -0.13229635E-04 0.13177265E-03 + 17 -0.11061001E+04 -0.41492740E-06 0.14787434E-02 + 18 -0.11061001E+04 0.43274658E-05 0.15969978E-03 + 19 -0.11061001E+04 -0.43328978E-05 0.74758856E-03 + 20 -0.11061001E+04 0.86897467E-06 0.54141827E-04 + 21 -0.11061001E+04 -0.89209698E-06 0.15245910E-03 + 22 -0.11061001E+04 0.20010702E-07 0.20729501E-03 + 23 -0.11061001E+04 0.30265710E-07 0.31270156E-04 + 24 -0.11061001E+04 -0.50613153E-07 0.62704039E-05 + +Total Energy: -1106.1000723249 H -30098.5144 eV +Extrapolated to 0K: -1106.1079364262 H -30098.7284 eV +Total Mermin free energy: -1106.1158005275 H -30098.9423 eV +Force related energy: -1106.1158005275 H -30098.9423 eV + +Volume: 0.504738E+05 au^3 0.747945E+04 A^3 +Pressure: 0.156357E-05 au 0.460019E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061158E+03 H energy change -5.3072253E-05 H +gradient norm 5.7301804E-03 H/a0 max. gradient 5.7003248E-04 H/a0 +step length 5.5169546E-02 a0 max. step 5.1117297E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 156 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061001E+04 0.00000000E+00 0.74558371E-02 + 2 -0.11061000E+04 0.48629922E-04 0.13383780E+00 + 3 -0.11060724E+04 0.27593250E-01 0.13808090E-01 + 4 -0.11060998E+04 -0.27333762E-01 0.12069153E-01 + 5 -0.11060999E+04 -0.13908310E-03 0.42577180E-01 + 6 -0.11060962E+04 0.36788642E-02 0.26304794E-02 + 7 -0.11061001E+04 -0.38711698E-02 0.64991127E-02 + 8 -0.11061000E+04 0.51424332E-04 0.53052446E-02 + 9 -0.11061001E+04 -0.30209739E-04 0.15396368E-01 + 10 -0.11060997E+04 0.36408011E-03 0.57872569E-02 + 11 -0.11061001E+04 -0.36062343E-03 0.99377442E-03 + 12 -0.11061001E+04 -0.35397649E-04 0.13351330E-02 + 13 -0.11061001E+04 0.74533386E-06 0.94469063E-03 + 14 -0.11061001E+04 -0.11915402E-05 0.56324053E-03 + 15 -0.11061001E+04 -0.70805845E-06 0.22116139E-02 + 16 -0.11061001E+04 0.82052302E-05 0.75038285E-03 + 17 -0.11061001E+04 -0.74945476E-05 0.27823321E-03 + 18 -0.11061001E+04 -0.11140107E-05 0.37999546E-03 + 19 -0.11061001E+04 0.74054697E-07 0.16421432E-03 + 20 -0.11061001E+04 -0.14507668E-06 0.18281650E-03 + 21 -0.11061001E+04 0.17075763E-09 0.25943458E-03 + 22 -0.11061001E+04 0.56335693E-07 0.20934259E-04 + 23 -0.11061001E+04 -0.90350113E-07 0.27866235E-04 + 24 -0.11061001E+04 0.44792614E-10 0.55331379E-05 + +Total Energy: -1106.1001079859 H -30098.5153 eV +Extrapolated to 0K: -1106.1079719604 H -30098.7293 eV +Total Mermin free energy: -1106.1158359350 H -30098.9433 eV +Force related energy: -1106.1158359350 H -30098.9433 eV + +Volume: 0.504789E+05 au^3 0.748020E+04 A^3 +Pressure: 0.164957E-05 au 0.485321E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061158E+03 H energy change -3.5407502E-05 H +gradient norm 5.3591182E-03 H/a0 max. gradient 5.7630614E-04 H/a0 +step length 4.2695910E-02 a0 max. step 3.3759376E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 157 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061001E+04 0.00000000E+00 0.10754668E-01 + 2 -0.11060999E+04 0.16089610E-03 0.19106622E+00 + 3 -0.11060274E+04 0.72535158E-01 0.28679263E-01 + 4 -0.11060979E+04 -0.70514920E-01 0.10988369E-01 + 5 -0.11060998E+04 -0.19142356E-02 0.29935585E-01 + 6 -0.11060978E+04 0.20577579E-02 0.11907407E-02 + 7 -0.11061001E+04 -0.23559688E-02 0.15013282E-01 + 8 -0.11060998E+04 0.34304453E-03 0.40594180E-02 + 9 -0.11061001E+04 -0.31608816E-03 0.92518267E-02 + 10 -0.11060999E+04 0.16399413E-03 0.10189174E-01 + 11 -0.11061000E+04 -0.77916284E-04 0.67305245E-03 + 12 -0.11061001E+04 -0.11690746E-03 0.32580044E-02 + 13 -0.11061001E+04 0.12446428E-04 0.48943851E-03 + 14 -0.11061001E+04 -0.12887047E-04 0.28069418E-03 + 15 -0.11061001E+04 -0.38723783E-07 0.28395625E-02 + 16 -0.11061001E+04 0.10963127E-04 0.10952944E-02 + 17 -0.11061001E+04 -0.90667565E-05 0.20006891E-03 + 18 -0.11061001E+04 -0.19767181E-05 0.97201420E-03 + 19 -0.11061001E+04 0.87380386E-06 0.66980860E-04 + 20 -0.11061001E+04 -0.93350832E-06 0.24316800E-03 + 21 -0.11061001E+04 0.10544295E-06 0.17373173E-03 + 22 -0.11061001E+04 -0.83880423E-07 0.52062579E-04 + 23 -0.11061001E+04 -0.25228019E-07 0.16971364E-04 + 24 -0.11061001E+04 -0.51529696E-08 0.91142284E-05 + +Total Energy: -1106.1001437997 H -30098.5163 eV +Extrapolated to 0K: -1106.1080076848 H -30098.7303 eV +Total Mermin free energy: -1106.1158715699 H -30098.9443 eV +Force related energy: -1106.1158715699 H -30098.9443 eV + +Volume: 0.504827E+05 au^3 0.748077E+04 A^3 +Pressure: 0.161470E-05 au 0.475060E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061159E+03 H energy change -3.5634852E-05 H +gradient norm 5.2835337E-03 H/a0 max. gradient 4.9915448E-04 H/a0 +step length 4.0827218E-02 a0 max. step 3.5595492E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 158 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061001E+04 0.00000000E+00 0.10760295E-01 + 2 -0.11060999E+04 0.26672796E-03 0.23489480E+00 + 3 -0.11059736E+04 0.12623510E+00 0.36194131E-01 + 4 -0.11060960E+04 -0.12233470E+00 0.12051004E-01 + 5 -0.11060999E+04 -0.38890186E-02 0.38652350E-01 + 6 -0.11060975E+04 0.23523610E-02 0.22279396E-02 + 7 -0.11061002E+04 -0.26465269E-02 0.21019309E-01 + 8 -0.11060989E+04 0.12774273E-02 0.66663100E-02 + 9 -0.11061001E+04 -0.12266631E-02 0.74127528E-02 + 10 -0.11061001E+04 0.25185528E-04 0.10551187E-01 + 11 -0.11061000E+04 0.56011716E-04 0.65645350E-03 + 12 -0.11061002E+04 -0.13965667E-03 0.51767987E-02 + 13 -0.11061001E+04 0.26311983E-04 0.47489014E-03 + 14 -0.11061002E+04 -0.26470728E-04 0.46007550E-02 + 15 -0.11061001E+04 0.58152143E-04 0.23451683E-03 + 16 -0.11061002E+04 -0.58403020E-04 0.19237384E-02 + 17 -0.11061002E+04 0.10554615E-04 0.13942383E-03 + 18 -0.11061002E+04 -0.10598821E-04 0.39512490E-03 + 19 -0.11061002E+04 0.17366142E-06 0.19023807E-03 + 20 -0.11061002E+04 -0.18220703E-06 0.20240714E-03 + 21 -0.11061002E+04 0.16059857E-07 0.26112573E-03 + 22 -0.11061002E+04 0.44865374E-08 0.87867476E-04 + 23 -0.11061002E+04 -0.38644430E-07 0.16218906E-04 + 24 -0.11061002E+04 -0.16404556E-07 0.97408600E-05 + +Total Energy: -1106.1001680581 H -30098.5170 eV +Extrapolated to 0K: -1106.1080318394 H -30098.7310 eV +Total Mermin free energy: -1106.1158956207 H -30098.9449 eV +Force related energy: -1106.1158956207 H -30098.9449 eV + +Volume: 0.504899E+05 au^3 0.748184E+04 A^3 +Pressure: 0.148930E-05 au 0.438167E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061159E+03 H energy change -2.4050886E-05 H +gradient norm 5.3238934E-03 H/a0 max. gradient 5.2432993E-04 H/a0 +step length 4.7490036E-02 a0 max. step 3.9653236E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 159 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061002E+04 0.00000000E+00 0.13193353E-01 + 2 -0.11060998E+04 0.37808941E-03 0.29650917E+00 + 3 -0.11058885E+04 0.21128381E+00 0.36668993E-01 + 4 -0.11060967E+04 -0.20819770E+00 0.10866440E-01 + 5 -0.11060999E+04 -0.32018459E-02 0.46118962E-01 + 6 -0.11060969E+04 0.30405839E-02 0.35559493E-02 + 7 -0.11061002E+04 -0.33111130E-02 0.36596862E-01 + 8 -0.11060964E+04 0.38061023E-02 0.23184388E-02 + 9 -0.11061002E+04 -0.38190252E-02 0.13037999E-01 + 10 -0.11060999E+04 0.28339671E-03 0.28680147E-02 + 11 -0.11061002E+04 -0.27661280E-03 0.18027340E-02 + 12 -0.11061002E+04 -0.82060369E-05 0.38054718E-02 + 13 -0.11061002E+04 0.15794231E-04 0.12056126E-02 + 14 -0.11061002E+04 -0.18811203E-04 0.26134870E-02 + 15 -0.11061002E+04 0.72044218E-05 0.32669477E-03 + 16 -0.11061002E+04 -0.92872344E-05 0.38320691E-03 + 17 -0.11061002E+04 0.67961992E-07 0.97976061E-03 + 18 -0.11061002E+04 0.10122296E-05 0.70287353E-03 + 19 -0.11061002E+04 -0.73113938E-06 0.33706310E-03 + 20 -0.11061002E+04 -0.38048256E-06 0.39829013E-03 + 21 -0.11061002E+04 0.61409310E-07 0.63942587E-03 + 22 -0.11061002E+04 0.14494844E-06 0.39205226E-03 + 23 -0.11061002E+04 -0.54317070E-07 0.83697509E-04 + 24 -0.11061002E+04 -0.30213528E-06 0.16306052E-04 + 25 -0.11061002E+04 -0.15647402E-07 0.18591356E-04 + 26 -0.11061002E+04 0.93791641E-09 0.18563916E-05 + +Total Energy: -1106.1001958783 H -30098.5177 eV +Extrapolated to 0K: -1106.1080595539 H -30098.7317 eV +Total Mermin free energy: -1106.1159232296 H -30098.9457 eV +Force related energy: -1106.1159232296 H -30098.9457 eV + +Volume: 0.504959E+05 au^3 0.748273E+04 A^3 +Pressure: 0.125122E-05 au 0.368123E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061159E+03 H energy change -2.7608837E-05 H +gradient norm 5.3115493E-03 H/a0 max. gradient 5.2019270E-04 H/a0 +step length 4.6183304E-02 a0 max. step 4.3551106E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 160 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061002E+04 0.00000000E+00 0.12573891E-01 + 2 -0.11060998E+04 0.38804350E-03 0.29108691E+00 + 3 -0.11058679E+04 0.23190855E+00 0.22925306E-01 + 4 -0.11060991E+04 -0.23119329E+00 0.16224334E-01 + 5 -0.11060997E+04 -0.58883046E-03 0.40977132E-01 + 6 -0.11060978E+04 0.19189533E-02 0.33992575E-02 + 7 -0.11061002E+04 -0.24295222E-02 0.37056400E-01 + 8 -0.11060969E+04 0.32868808E-02 0.13415497E-02 + 9 -0.11061002E+04 -0.33062200E-02 0.15228204E-01 + 10 -0.11060999E+04 0.29947921E-03 0.10061172E-02 + 11 -0.11061002E+04 -0.30051916E-03 0.39092695E-02 + 12 -0.11061002E+04 0.28483867E-04 0.13364150E-02 + 13 -0.11061002E+04 -0.26965232E-04 0.16427318E-02 + 14 -0.11061002E+04 0.11126472E-05 0.53160448E-02 + 15 -0.11061002E+04 0.27406092E-04 0.26631357E-03 + 16 -0.11061002E+04 -0.31761833E-04 0.17779485E-03 + 17 -0.11061002E+04 -0.59450258E-07 0.13097748E-02 + 18 -0.11061002E+04 0.19383640E-05 0.85496441E-04 + 19 -0.11061002E+04 -0.20069479E-05 0.10437681E-02 + 20 -0.11061002E+04 0.29919072E-05 0.20757896E-03 + 21 -0.11061002E+04 -0.29457892E-05 0.50139170E-03 + 22 -0.11061002E+04 0.24446535E-06 0.27461826E-03 + 23 -0.11061002E+04 -0.14591183E-06 0.12444819E-03 + 24 -0.11061002E+04 -0.12232454E-06 0.54785360E-04 + 25 -0.11061002E+04 -0.29486500E-07 0.28170823E-04 + 26 -0.11061002E+04 -0.23987923E-08 0.32163987E-05 + +Total Energy: -1106.1002142165 H -30098.5182 eV +Extrapolated to 0K: -1106.1080777528 H -30098.7322 eV +Total Mermin free energy: -1106.1159412891 H -30098.9462 eV +Force related energy: -1106.1159412891 H -30098.9462 eV + +Volume: 0.505046E+05 au^3 0.748402E+04 A^3 +Pressure: 0.100203E-05 au 0.294808E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061159E+03 H energy change -1.8059569E-05 H +gradient norm 5.4114275E-03 H/a0 max. gradient 5.4783071E-04 H/a0 +step length 5.1982464E-02 a0 max. step 4.9990147E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 161 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061002E+04 0.00000000E+00 0.13877366E-01 + 2 -0.11060997E+04 0.52388742E-03 0.31050776E+00 + 3 -0.11057996E+04 0.30010130E+00 0.21580565E-01 + 4 -0.11060994E+04 -0.29982503E+00 0.23051061E-01 + 5 -0.11060993E+04 0.10250171E-03 0.37071509E-01 + 6 -0.11060980E+04 0.13227037E-02 0.22375624E-02 + 7 -0.11061002E+04 -0.22448090E-02 0.38414365E-01 + 8 -0.11060970E+04 0.32434420E-02 0.20025716E-02 + 9 -0.11061002E+04 -0.32482872E-02 0.15407692E-01 + 10 -0.11060999E+04 0.29467060E-03 0.11953534E-02 + 11 -0.11061002E+04 -0.29936823E-03 0.27020601E-02 + 12 -0.11061002E+04 0.12759138E-04 0.12451473E-02 + 13 -0.11061002E+04 -0.13106221E-04 0.22092563E-02 + 14 -0.11061002E+04 0.50012486E-05 0.54727150E-02 + 15 -0.11061002E+04 0.23505344E-04 0.20721785E-03 + 16 -0.11061002E+04 -0.31542362E-04 0.28992096E-03 + 17 -0.11061002E+04 0.10912413E-06 0.72996881E-03 + 18 -0.11061002E+04 0.48015818E-06 0.47041464E-03 + 19 -0.11061002E+04 -0.13994531E-06 0.27326253E-03 + 20 -0.11061002E+04 -0.37133896E-06 0.52352992E-04 + 21 -0.11061002E+04 -0.12045757E-06 0.68398394E-03 + 22 -0.11061002E+04 0.10774536E-05 0.53934884E-04 + 23 -0.11061002E+04 -0.10777042E-05 0.46082175E-04 + 24 -0.11061002E+04 -0.23781013E-08 0.16738470E-04 + 25 -0.11061002E+04 -0.29635885E-08 0.10352589E-04 + 26 -0.11061002E+04 -0.77170625E-09 0.43922490E-05 + +Total Energy: -1106.1002466348 H -30098.5191 eV +Extrapolated to 0K: -1106.1081100256 H -30098.7331 eV +Total Mermin free energy: -1106.1159734165 H -30098.9471 eV +Force related energy: -1106.1159734165 H -30098.9471 eV + +Volume: 0.505116E+05 au^3 0.748504E+04 A^3 +Pressure: 0.722711E-06 au 0.212629E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061160E+03 H energy change -3.2127337E-05 H +gradient norm 5.8659013E-03 H/a0 max. gradient 5.0549109E-04 H/a0 +step length 5.4486540E-02 a0 max. step 5.3279780E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 162 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061002E+04 0.00000000E+00 0.16589288E-01 + 2 -0.11060996E+04 0.68749498E-03 0.34888152E+00 + 3 -0.11057532E+04 0.34636198E+00 0.35173008E-01 + 4 -0.11060973E+04 -0.34405756E+00 0.14778052E-01 + 5 -0.11060997E+04 -0.24466616E-02 0.48237195E-01 + 6 -0.11060969E+04 0.28292429E-02 0.25065143E-02 + 7 -0.11061003E+04 -0.33934645E-02 0.44685741E-01 + 8 -0.11060956E+04 0.46177937E-02 0.27852195E-02 + 9 -0.11061003E+04 -0.46151836E-02 0.17821698E-01 + 10 -0.11060999E+04 0.31437224E-03 0.32114875E-02 + 11 -0.11061003E+04 -0.30932739E-03 0.15863565E-02 + 12 -0.11061003E+04 -0.15850947E-04 0.14406832E-02 + 13 -0.11061003E+04 -0.55671876E-06 0.13266512E-02 + 14 -0.11061003E+04 -0.11607103E-05 0.56157037E-02 + 15 -0.11061002E+04 0.63993959E-04 0.32075816E-03 + 16 -0.11061003E+04 -0.66474091E-04 0.25228469E-03 + 17 -0.11061003E+04 -0.94254574E-07 0.11662206E-02 + 18 -0.11061003E+04 0.18265969E-05 0.58169992E-03 + 19 -0.11061003E+04 -0.13359199E-05 0.28447484E-03 + 20 -0.11061003E+04 -0.42659894E-06 0.70498132E-04 + 21 -0.11061003E+04 -0.15737669E-06 0.79651864E-03 + 22 -0.11061003E+04 0.15583935E-05 0.53818778E-04 + 23 -0.11061003E+04 -0.15587927E-05 0.66938644E-04 + 24 -0.11061003E+04 0.15243131E-08 0.30575704E-04 + 25 -0.11061003E+04 -0.78359790E-08 0.18825173E-04 + 26 -0.11061003E+04 -0.25245299E-08 0.14389584E-05 + +Total Energy: -1106.1002781986 H -30098.5200 eV +Extrapolated to 0K: -1106.1081414296 H -30098.7339 eV +Total Mermin free energy: -1106.1160046605 H -30098.9479 eV +Force related energy: -1106.1160046605 H -30098.9479 eV + +Volume: 0.505220E+05 au^3 0.748659E+04 A^3 +Pressure: 0.532759E-06 au 0.156743E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061160E+03 H energy change -3.1244038E-05 H +gradient norm 6.5342344E-03 H/a0 max. gradient 6.4236971E-04 H/a0 +step length 7.0900032E-02 a0 max. step 6.5859121E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 163 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061003E+04 0.00000000E+00 0.19218093E-01 + 2 -0.11060994E+04 0.87575976E-03 0.37899614E+00 + 3 -0.11057126E+04 0.38678107E+00 0.53444510E-01 + 4 -0.11060932E+04 -0.38058071E+00 0.15273501E-01 + 5 -0.11060998E+04 -0.66319145E-02 0.51202165E-01 + 6 -0.11060963E+04 0.35046430E-02 0.32772213E-02 + 7 -0.11061003E+04 -0.39815455E-02 0.56473828E-01 + 8 -0.11060940E+04 0.63467847E-02 0.75732392E-02 + 9 -0.11061002E+04 -0.62486911E-02 0.90379678E-02 + 10 -0.11061002E+04 -0.75807316E-05 0.82166309E-02 + 11 -0.11061002E+04 0.94149916E-05 0.99170951E-03 + 12 -0.11061003E+04 -0.11228853E-03 0.90467165E-02 + 13 -0.11061002E+04 0.12686198E-03 0.29194764E-02 + 14 -0.11061003E+04 -0.11190441E-03 0.13772152E-02 + 15 -0.11061003E+04 -0.13424762E-04 0.41603732E-03 + 16 -0.11061003E+04 -0.30356293E-05 0.41712879E-02 + 17 -0.11061003E+04 0.18198763E-04 0.62155994E-03 + 18 -0.11061003E+04 -0.17997612E-04 0.92080643E-03 + 19 -0.11061003E+04 0.66440361E-06 0.11630490E-03 + 20 -0.11061003E+04 -0.11136940E-05 0.90593410E-03 + 21 -0.11061003E+04 0.17414202E-05 0.13473536E-03 + 22 -0.11061003E+04 -0.17482646E-05 0.25689802E-04 + 23 -0.11061003E+04 -0.17459570E-07 0.41788792E-04 + 24 -0.11061003E+04 0.30920546E-08 0.59977640E-04 + 25 -0.11061003E+04 -0.12194050E-08 0.11398344E-04 + 26 -0.11061003E+04 -0.44092303E-08 0.12502200E-04 + 27 -0.11061003E+04 -0.44701665E-09 0.15588121E-05 + +Total Energy: -1106.1003250408 H -30098.5212 eV +Extrapolated to 0K: -1106.1081881583 H -30098.7352 eV +Total Mermin free energy: -1106.1160512758 H -30098.9492 eV +Force related energy: -1106.1160512758 H -30098.9492 eV + +Volume: 0.505309E+05 au^3 0.748790E+04 A^3 +Pressure: 0.399859E-06 au 0.117643E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061161E+03 H energy change -4.6615286E-05 H +gradient norm 6.7910854E-03 H/a0 max. gradient 7.7318504E-04 H/a0 +step length 7.9344443E-02 a0 max. step 6.8000593E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 164 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061003E+04 0.00000000E+00 0.14591394E-01 + 2 -0.11060997E+04 0.58703484E-03 0.31826773E+00 + 3 -0.11058085E+04 0.29120264E+00 0.48183691E-01 + 4 -0.11060937E+04 -0.28516855E+00 0.13706279E-01 + 5 -0.11060999E+04 -0.62311808E-02 0.57172437E-01 + 6 -0.11060944E+04 0.54884445E-02 0.17703300E-02 + 7 -0.11061004E+04 -0.59081085E-02 0.27278036E-01 + 8 -0.11060980E+04 0.23787615E-02 0.76216958E-02 + 9 -0.11061003E+04 -0.23081877E-02 0.11133709E-01 + 10 -0.11061002E+04 0.13054855E-03 0.23286835E-02 + 11 -0.11061004E+04 -0.19911520E-03 0.26211658E-02 + 12 -0.11061003E+04 0.76335184E-05 0.26477140E-02 + 13 -0.11061003E+04 -0.17683449E-05 0.84818359E-03 + 14 -0.11061004E+04 -0.12717908E-04 0.59037809E-02 + 15 -0.11061003E+04 0.83277492E-04 0.39832124E-03 + 16 -0.11061004E+04 -0.84179659E-04 0.57106264E-03 + 17 -0.11061004E+04 -0.37873633E-07 0.58395396E-03 + 18 -0.11061004E+04 0.28993736E-06 0.46389135E-03 + 19 -0.11061004E+04 -0.25702457E-06 0.40089337E-03 + 20 -0.11061004E+04 -0.10958547E-06 0.28602859E-03 + 21 -0.11061004E+04 -0.22789459E-06 0.26552910E-03 + 22 -0.11061004E+04 0.40548002E-07 0.80956395E-04 + 23 -0.11061004E+04 -0.12541295E-06 0.45002883E-04 + 24 -0.11061004E+04 -0.23560688E-07 0.11130703E-04 + 25 -0.11061004E+04 -0.10595613E-09 0.22942735E-04 + 26 -0.11061004E+04 -0.15211299E-09 0.37203476E-05 + +Total Energy: -1106.1003609566 H -30098.5222 eV +Extrapolated to 0K: -1106.1082240443 H -30098.7362 eV +Total Mermin free energy: -1106.1160871320 H -30098.9501 eV +Force related energy: -1106.1160871320 H -30098.9501 eV + +Volume: 0.505416E+05 au^3 0.748949E+04 A^3 +Pressure: 0.449769E-06 au 0.132326E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061161E+03 H energy change -3.5856161E-05 H +gradient norm 6.3475721E-03 H/a0 max. gradient 6.8562635E-04 H/a0 +step length 7.9293839E-02 a0 max. step 6.3085953E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 165 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061004E+04 0.00000000E+00 0.10922904E-01 + 2 -0.11061000E+04 0.34717792E-03 0.25647021E+00 + 3 -0.11059023E+04 0.19768700E+00 0.38333860E-01 + 4 -0.11060954E+04 -0.19304012E+00 0.10976237E-01 + 5 -0.11061001E+04 -0.47400368E-02 0.45384485E-01 + 6 -0.11060957E+04 0.44082440E-02 0.15729230E-02 + 7 -0.11061004E+04 -0.46980710E-02 0.38345119E-01 + 8 -0.11060967E+04 0.36562268E-02 0.35650278E-02 + 9 -0.11061004E+04 -0.36410048E-02 0.12558564E-01 + 10 -0.11061002E+04 0.18789427E-03 0.10370324E-02 + 11 -0.11061004E+04 -0.20558508E-03 0.36087834E-02 + 12 -0.11061004E+04 0.26143549E-04 0.36624518E-02 + 13 -0.11061004E+04 -0.48207498E-05 0.11227000E-02 + 14 -0.11061004E+04 -0.21318334E-04 0.20265344E-02 + 15 -0.11061004E+04 0.76414526E-05 0.33223566E-03 + 16 -0.11061004E+04 -0.10065552E-04 0.32777105E-03 + 17 -0.11061004E+04 -0.11692237E-06 0.86525813E-03 + 18 -0.11061004E+04 0.56574004E-06 0.17064178E-03 + 19 -0.11061004E+04 -0.74852233E-06 0.12989975E-02 + 20 -0.11061004E+04 0.19375234E-05 0.51871509E-03 + 21 -0.11061004E+04 -0.16293677E-05 0.15103267E-03 + 22 -0.11061004E+04 -0.32853336E-06 0.86241386E-04 + 23 -0.11061004E+04 -0.77868663E-08 0.29280862E-04 + 24 -0.11061004E+04 -0.22640279E-07 0.19004501E-04 + 25 -0.11061004E+04 -0.25488589E-09 0.16068379E-04 + 26 -0.11061004E+04 0.23260327E-09 0.31643089E-05 + +Total Energy: -1106.1004020038 H -30098.5233 eV +Extrapolated to 0K: -1106.1082651728 H -30098.7373 eV +Total Mermin free energy: -1106.1161283419 H -30098.9513 eV +Force related energy: -1106.1161283419 H -30098.9513 eV + +Volume: 0.505480E+05 au^3 0.749044E+04 A^3 +Pressure: 0.511937E-06 au 0.150617E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061161E+03 H energy change -4.1209937E-05 H +gradient norm 5.8370437E-03 H/a0 max. gradient 5.3320449E-04 H/a0 +step length 6.1537127E-02 a0 max. step 5.8170144E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 166 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061004E+04 0.00000000E+00 0.69628387E-02 + 2 -0.11061003E+04 0.13065107E-03 0.17030763E+00 + 3 -0.11060150E+04 0.85256105E-01 0.28994289E-01 + 4 -0.11060972E+04 -0.82229670E-01 0.75080054E-02 + 5 -0.11061003E+04 -0.30247243E-02 0.35437809E-01 + 6 -0.11060973E+04 0.30103858E-02 0.22629476E-02 + 7 -0.11061004E+04 -0.31641836E-02 0.28752182E-01 + 8 -0.11060982E+04 0.22486869E-02 0.28870063E-02 + 9 -0.11061004E+04 -0.22486924E-02 0.96477680E-02 + 10 -0.11061003E+04 0.12611661E-03 0.15678283E-02 + 11 -0.11061004E+04 -0.13238161E-03 0.19842858E-02 + 12 -0.11061004E+04 0.23367718E-05 0.19601418E-02 + 13 -0.11061004E+04 0.56360250E-06 0.92285432E-03 + 14 -0.11061004E+04 -0.60352907E-05 0.26121197E-02 + 15 -0.11061004E+04 0.12041348E-04 0.25731214E-03 + 16 -0.11061004E+04 -0.13501357E-04 0.22252300E-03 + 17 -0.11061004E+04 -0.44080480E-07 0.16795500E-02 + 18 -0.11061004E+04 0.26992248E-05 0.16151192E-03 + 19 -0.11061004E+04 -0.27863841E-05 0.98136127E-03 + 20 -0.11061004E+04 0.18010251E-05 0.14711396E-03 + 21 -0.11061004E+04 -0.17967500E-05 0.29463866E-03 + 22 -0.11061004E+04 0.10883878E-06 0.66726306E-04 + 23 -0.11061004E+04 -0.12773103E-06 0.26406129E-04 + 24 -0.11061004E+04 -0.11197926E-07 0.10243718E-04 + 25 -0.11061004E+04 -0.10636541E-08 0.13738859E-04 + 26 -0.11061004E+04 0.33560354E-09 0.30413897E-05 + +Total Energy: -1106.1004344635 H -30098.5242 eV +Extrapolated to 0K: -1106.1082977334 H -30098.7382 eV +Total Mermin free energy: -1106.1161610033 H -30098.9522 eV +Force related energy: -1106.1161610033 H -30098.9522 eV + +Volume: 0.505563E+05 au^3 0.749167E+04 A^3 +Pressure: 0.593636E-06 au 0.174654E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061162E+03 H energy change -3.2661412E-05 H +gradient norm 5.8351911E-03 H/a0 max. gradient 5.0358522E-04 H/a0 +step length 6.0331873E-02 a0 max. step 6.2115218E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 167 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061004E+04 0.00000000E+00 0.86684447E-02 + 2 -0.11061003E+04 0.14014962E-03 0.20226803E+00 + 3 -0.11060072E+04 0.93045402E-01 0.29939880E-01 + 4 -0.11060980E+04 -0.90720142E-01 0.11253347E-01 + 5 -0.11061002E+04 -0.22217018E-02 0.44966454E-01 + 6 -0.11060973E+04 0.29235580E-02 0.18285685E-02 + 7 -0.11061005E+04 -0.31966666E-02 0.31855965E-01 + 8 -0.11060976E+04 0.28200970E-02 0.18242729E-02 + 9 -0.11061005E+04 -0.28222064E-02 0.16649106E-01 + 10 -0.11061002E+04 0.28541872E-03 0.31021074E-02 + 11 -0.11061005E+04 -0.27635423E-03 0.14825827E-02 + 12 -0.11061005E+04 -0.13374935E-04 0.19723199E-02 + 13 -0.11061005E+04 0.65255440E-05 0.12277287E-02 + 14 -0.11061005E+04 -0.57005875E-05 0.36096128E-02 + 15 -0.11061005E+04 0.15076439E-04 0.26286953E-03 + 16 -0.11061005E+04 -0.18043953E-04 0.49100045E-03 + 17 -0.11061005E+04 0.21865571E-06 0.66446523E-03 + 18 -0.11061005E+04 0.26873772E-06 0.31456347E-03 + 19 -0.11061005E+04 -0.44596823E-06 0.27704584E-03 + 20 -0.11061005E+04 -0.47036337E-07 0.60174297E-04 + 21 -0.11061005E+04 -0.11707289E-06 0.79251435E-03 + 22 -0.11061005E+04 0.88320098E-06 0.62187913E-04 + 23 -0.11061005E+04 -0.88445699E-06 0.24770589E-04 + 24 -0.11061005E+04 -0.64530923E-08 0.23159757E-04 + 25 -0.11061005E+04 0.10609256E-08 0.79476428E-05 + +Total Energy: -1106.1004725560 H -30098.5253 eV +Extrapolated to 0K: -1106.1083359377 H -30098.7392 eV +Total Mermin free energy: -1106.1161993193 H -30098.9532 eV +Force related energy: -1106.1161993193 H -30098.9532 eV + +Volume: 0.505633E+05 au^3 0.749271E+04 A^3 +Pressure: 0.566606E-06 au 0.166701E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061162E+03 H energy change -3.8315959E-05 H +gradient norm 5.9885394E-03 H/a0 max. gradient 5.5479719E-04 H/a0 +step length 6.5967606E-02 a0 max. step 6.4582480E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 168 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061005E+04 0.00000000E+00 0.87478859E-02 + 2 -0.11061003E+04 0.12541785E-03 0.19911249E+00 + 3 -0.11060194E+04 0.80959449E-01 0.27054337E-01 + 4 -0.11060989E+04 -0.79472267E-01 0.12461945E-01 + 5 -0.11061002E+04 -0.13187012E-02 0.39346483E-01 + 6 -0.11060982E+04 0.19791511E-02 0.23672496E-02 + 7 -0.11061005E+04 -0.22934455E-02 0.15920426E-01 + 8 -0.11061001E+04 0.40349857E-03 0.37822256E-02 + 9 -0.11061005E+04 -0.38980224E-03 0.11361133E-01 + 10 -0.11061002E+04 0.27447995E-03 0.67031559E-02 + 11 -0.11061005E+04 -0.25481473E-03 0.98243816E-03 + 12 -0.11061005E+04 -0.43940977E-04 0.68659073E-03 + 13 -0.11061005E+04 -0.33028300E-08 0.24974430E-02 + 14 -0.11061005E+04 0.59459292E-05 0.61025417E-02 + 15 -0.11061004E+04 0.58633819E-04 0.25343405E-03 + 16 -0.11061005E+04 -0.65441694E-04 0.68450503E-03 + 17 -0.11061005E+04 0.50255471E-06 0.47813007E-03 + 18 -0.11061005E+04 -0.15755199E-06 0.40125469E-03 + 19 -0.11061005E+04 -0.97050133E-07 0.24475935E-03 + 20 -0.11061005E+04 -0.21687356E-06 0.69524227E-04 + 21 -0.11061005E+04 -0.11399834E-06 0.81252793E-03 + 22 -0.11061005E+04 0.10911735E-05 0.57309242E-04 + 23 -0.11061005E+04 -0.11004001E-05 0.30953168E-04 + 24 -0.11061005E+04 -0.12546479E-08 0.10299748E-04 + 25 -0.11061005E+04 0.46384230E-10 0.78505144E-05 + +Total Energy: -1106.1005044883 H -30098.5261 eV +Extrapolated to 0K: -1106.1083679450 H -30098.7401 eV +Total Mermin free energy: -1106.1162314016 H -30098.9541 eV +Force related energy: -1106.1162314016 H -30098.9541 eV + +Volume: 0.505712E+05 au^3 0.749388E+04 A^3 +Pressure: 0.475906E-06 au 0.140016E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061162E+03 H energy change -3.2082354E-05 H +gradient norm 5.6430309E-03 H/a0 max. gradient 7.4097713E-04 H/a0 +step length 7.1134872E-02 a0 max. step 6.6621118E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 169 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061005E+04 0.00000000E+00 0.52940040E-02 + 2 -0.11061005E+04 0.21847017E-04 0.12256622E+00 + 3 -0.11060702E+04 0.30320400E-01 0.16841305E-01 + 4 -0.11060999E+04 -0.29779433E-01 0.11344237E-01 + 5 -0.11061003E+04 -0.33621014E-03 0.18989869E-01 + 6 -0.11061001E+04 0.17293139E-03 0.53307363E-02 + 7 -0.11061005E+04 -0.40204363E-03 0.11877333E-01 + 8 -0.11061003E+04 0.21479129E-03 0.24942469E-02 + 9 -0.11061005E+04 -0.23500245E-03 0.66220226E-02 + 10 -0.11061005E+04 0.51830306E-04 0.10913262E-02 + 11 -0.11061005E+04 -0.59906134E-04 0.19902403E-02 + 12 -0.11061005E+04 0.37152302E-05 0.38311506E-03 + 13 -0.11061005E+04 -0.69652135E-05 0.47272031E-02 + 14 -0.11061005E+04 0.44149581E-04 0.10606540E-02 + 15 -0.11061005E+04 -0.43146418E-04 0.45969719E-03 + 16 -0.11061005E+04 -0.98928285E-06 0.12916987E-03 + 17 -0.11061005E+04 -0.25596887E-06 0.11479317E-02 + 18 -0.11061005E+04 0.18371975E-05 0.22062787E-03 + 19 -0.11061005E+04 -0.18163521E-05 0.11718004E-02 + 20 -0.11061005E+04 0.23267910E-05 0.42642940E-04 + 21 -0.11061005E+04 -0.23834775E-05 0.11357042E-03 + 22 -0.11061005E+04 0.11817519E-07 0.19278411E-03 + 23 -0.11061005E+04 0.73460797E-07 0.33192328E-04 + 24 -0.11061005E+04 -0.86694399E-07 0.14728398E-04 + 25 -0.11061005E+04 0.61822902E-09 0.70382076E-05 + +Total Energy: -1106.1005388128 H -30098.5271 eV +Extrapolated to 0K: -1106.1084023053 H -30098.7410 eV +Total Mermin free energy: -1106.1162657978 H -30098.9550 eV +Force related energy: -1106.1162657978 H -30098.9550 eV + +Volume: 0.505754E+05 au^3 0.749450E+04 A^3 +Pressure: 0.336204E-06 au 0.989147E+07 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061163E+03 H energy change -3.4396215E-05 H +gradient norm 5.0834438E-03 H/a0 max. gradient 4.9773887E-04 H/a0 +step length 6.2714942E-02 a0 max. step 6.1335771E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 170 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061005E+04 0.00000000E+00 0.13813204E-02 + 2 -0.11061006E+04 -0.29330977E-04 0.24764612E-01 + 3 -0.11060995E+04 0.10379995E-02 0.56235717E-02 + 4 -0.11061005E+04 -0.99104039E-03 0.29602658E-01 + 5 -0.11060986E+04 0.18877245E-02 0.37482706E-01 + 6 -0.11060983E+04 0.36547171E-03 0.19666545E-02 + 7 -0.11061006E+04 -0.22979951E-02 0.33527287E-02 + 8 -0.11061006E+04 0.15633554E-04 0.14693649E-02 + 9 -0.11061006E+04 -0.16510066E-04 0.93889519E-02 + 10 -0.11061004E+04 0.13410213E-03 0.15013514E-02 + 11 -0.11061006E+04 -0.13476490E-03 0.15887724E-02 + 12 -0.11061006E+04 -0.47377034E-06 0.47077234E-03 + 13 -0.11061006E+04 -0.33226675E-05 0.19187316E-02 + 14 -0.11061006E+04 0.63009768E-05 0.21472763E-03 + 15 -0.11061006E+04 -0.64408407E-05 0.93145335E-03 + 16 -0.11061006E+04 0.19466929E-05 0.19868198E-03 + 17 -0.11061006E+04 -0.19679628E-05 0.19004731E-02 + 18 -0.11061006E+04 0.49275891E-05 0.79769751E-03 + 19 -0.11061006E+04 -0.37800460E-05 0.16377618E-03 + 20 -0.11061006E+04 -0.11699071E-05 0.76573085E-04 + 21 -0.11061006E+04 -0.30022875E-07 0.15078781E-03 + 22 -0.11061006E+04 0.13917315E-07 0.13202896E-03 + 23 -0.11061006E+04 -0.80276550E-08 0.97660471E-05 + +Total Energy: -1106.1005715461 H -30098.5279 eV +Extrapolated to 0K: -1106.1084350516 H -30098.7419 eV +Total Mermin free energy: -1106.1162985572 H -30098.9559 eV +Force related energy: -1106.1162985572 H -30098.9559 eV + +Volume: 0.505785E+05 au^3 0.749496E+04 A^3 +Pressure: 0.244179E-06 au 0.718398E+07 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061163E+03 H energy change -3.2759325E-05 H +gradient norm 4.9950262E-03 H/a0 max. gradient 4.2280641E-04 H/a0 +step length 5.4129850E-02 a0 max. step 5.2069838E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 171 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061006E+04 0.00000000E+00 0.28082711E-02 + 2 -0.11061006E+04 -0.24023234E-04 0.70855440E-01 + 3 -0.11060885E+04 0.12106524E-01 0.61599906E-02 + 4 -0.11061005E+04 -0.12038149E-01 0.16489040E-01 + 5 -0.11061000E+04 0.54028807E-03 0.28274493E-01 + 6 -0.11060995E+04 0.51654058E-03 0.33076006E-02 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-1106.1006141872 H -30098.5291 eV +Extrapolated to 0K: -1106.1084777348 H -30098.7431 eV +Total Mermin free energy: -1106.1163412824 H -30098.9571 eV +Force related energy: -1106.1163412824 H -30098.9571 eV + +Volume: 0.505799E+05 au^3 0.749517E+04 A^3 +Pressure: 0.224677E-06 au 0.661022E+07 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061163E+03 H energy change -4.2725217E-05 H +gradient norm 5.4439362E-03 H/a0 max. gradient 5.6807141E-04 H/a0 +step length 5.8355440E-02 a0 max. step 5.7770151E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 172 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061006E+04 0.00000000E+00 0.43439713E-02 + 2 -0.11061006E+04 0.98163760E-05 0.10057349E+00 + 3 -0.11060730E+04 0.27640496E-01 0.17374254E-01 + 4 -0.11060995E+04 -0.26537865E-01 0.76096027E-02 + 5 -0.11061005E+04 -0.10031297E-02 0.40135784E-01 + 6 -0.11060969E+04 0.36532638E-02 0.23224011E-02 + 7 -0.11061006E+04 -0.37959632E-02 0.10587984E-01 + 8 -0.11061004E+04 0.26361132E-03 0.19841221E-02 + 9 -0.11061006E+04 -0.26397586E-03 0.84950159E-02 + 10 -0.11061005E+04 0.11576115E-03 0.54880878E-03 + 11 -0.11061007E+04 -0.12634933E-03 0.44694882E-02 + 12 -0.11061006E+04 0.42491226E-04 0.55012434E-03 + 13 -0.11061007E+04 -0.42460476E-04 0.12755619E-02 + 14 -0.11061007E+04 0.22473632E-05 0.37600493E-02 + 15 -0.11061006E+04 0.22411143E-04 0.33310646E-03 + 16 -0.11061007E+04 -0.24984176E-04 0.17101282E-03 + 17 -0.11061007E+04 -0.11042926E-06 0.10096867E-02 + 18 -0.11061007E+04 0.18738851E-05 0.19815819E-03 + 19 -0.11061007E+04 -0.18831968E-05 0.71911763E-03 + 20 -0.11061007E+04 0.61632272E-06 0.45570152E-04 + 21 -0.11061007E+04 -0.67208566E-06 0.13091424E-03 + 22 -0.11061007E+04 0.23859457E-07 0.14366079E-03 + 23 -0.11061007E+04 0.20229436E-08 0.18415104E-04 + 24 -0.11061007E+04 -0.26642510E-07 0.15845542E-04 + 25 -0.11061007E+04 -0.42064130E-10 0.83918115E-05 + +Total Energy: -1106.1006589944 H -30098.5303 eV +Extrapolated to 0K: -1106.1085226489 H -30098.7443 eV +Total Mermin free energy: -1106.1163863033 H -30098.9583 eV +Force related energy: -1106.1163863033 H -30098.9583 eV + +Volume: 0.505826E+05 au^3 0.749557E+04 A^3 +Pressure: 0.324342E-06 au 0.954246E+07 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061164E+03 H energy change -4.5020961E-05 H +gradient norm 5.8220545E-03 H/a0 max. gradient 8.0289036E-04 H/a0 +step length 6.8607967E-02 a0 max. step 6.8353271E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 173 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061007E+04 0.00000000E+00 0.66522331E-02 + 2 -0.11061006E+04 0.93902670E-04 0.11442529E+00 + 3 -0.11060416E+04 0.58988248E-01 0.32602919E-01 + 4 -0.11060967E+04 -0.55089228E-01 0.41035656E-02 + 5 -0.11061006E+04 -0.39677387E-02 0.13435807E-01 + 6 -0.11061003E+04 0.30349800E-03 0.92828821E-02 + 7 -0.11061005E+04 -0.19118124E-03 0.19965798E-01 + 8 -0.11060999E+04 0.59957788E-03 0.20819566E-02 + 9 -0.11061007E+04 -0.77374613E-03 0.78827152E-02 + 10 -0.11061006E+04 0.64716370E-04 0.20268568E-02 + 11 -0.11061007E+04 -0.66465895E-04 0.14089059E-02 + 12 -0.11061007E+04 -0.16030715E-05 0.63197707E-03 + 13 -0.11061007E+04 -0.25830586E-05 0.20632126E-02 + 14 -0.11061007E+04 0.47095930E-05 0.51163709E-02 + 15 -0.11061007E+04 0.28666048E-04 0.36953881E-03 + 16 -0.11061007E+04 -0.33778677E-04 0.33002910E-03 + 17 -0.11061007E+04 -0.61997071E-07 0.38854103E-03 + 18 -0.11061007E+04 0.16491595E-06 0.72041842E-04 + 19 -0.11061007E+04 -0.31723266E-06 0.10052012E-02 + 20 -0.11061007E+04 0.16504914E-05 0.55475621E-04 + 21 -0.11061007E+04 -0.16562526E-05 0.42351088E-03 + 22 -0.11061007E+04 0.20859602E-06 0.33788373E-04 + 23 -0.11061007E+04 -0.20570110E-06 0.26134395E-04 + 24 -0.11061007E+04 0.16750619E-08 0.12561171E-04 + 25 -0.11061007E+04 -0.36591246E-08 0.67592747E-05 + +Total Energy: -1106.1007022211 H -30098.5315 eV +Extrapolated to 0K: -1106.1085660383 H -30098.7455 eV +Total Mermin free energy: -1106.1164298556 H -30098.9595 eV +Force related energy: -1106.1164298556 H -30098.9595 eV + +Volume: 0.505859E+05 au^3 0.749605E+04 A^3 +Pressure: 0.484980E-06 au 0.142686E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061164E+03 H energy change -4.3552207E-05 H +gradient norm 5.6411974E-03 H/a0 max. gradient 6.9814153E-04 H/a0 +step length 7.6458256E-02 a0 max. step 8.1104710E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 174 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061007E+04 0.00000000E+00 0.10988274E-01 + 2 -0.11061005E+04 0.24665191E-03 0.18428572E+00 + 3 -0.11059983E+04 0.10219237E+00 0.46496375E-01 + 4 -0.11060927E+04 -0.94485228E-01 0.47946065E-02 + 5 -0.11061007E+04 -0.79165786E-02 0.25048767E-01 + 6 -0.11060985E+04 0.21310806E-02 0.21792248E-02 + 7 -0.11061007E+04 -0.21875997E-02 0.18193432E-01 + 8 -0.11061000E+04 0.68534248E-03 0.25809839E-02 + 9 -0.11061007E+04 -0.67322377E-03 0.11305232E-01 + 10 -0.11061006E+04 0.98375915E-04 0.82634144E-03 + 11 -0.11061007E+04 -0.12066583E-03 0.38393574E-02 + 12 -0.11061007E+04 0.20879614E-04 0.18504155E-02 + 13 -0.11061007E+04 -0.16569002E-04 0.61958041E-03 + 14 -0.11061007E+04 -0.42127469E-05 0.32009208E-02 + 15 -0.11061007E+04 0.22927888E-04 0.30631041E-03 + 16 -0.11061007E+04 -0.23646118E-04 0.20355137E-03 + 17 -0.11061007E+04 -0.14884381E-06 0.11762128E-02 + 18 -0.11061007E+04 0.14298803E-05 0.46877021E-03 + 19 -0.11061007E+04 -0.11858067E-05 0.21871812E-03 + 20 -0.11061007E+04 -0.23877374E-06 0.20785970E-03 + 21 -0.11061007E+04 -0.22231688E-07 0.24043813E-03 + 22 -0.11061007E+04 0.35034191E-07 0.41243419E-04 + 23 -0.11061007E+04 -0.84147587E-07 0.35254495E-04 + 24 -0.11061007E+04 -0.12278178E-10 0.12340669E-04 + 25 -0.11061007E+04 -0.39196948E-08 0.71854715E-05 + +Total Energy: -1106.1007325369 H -30098.5323 eV +Extrapolated to 0K: -1106.1085965498 H -30098.7463 eV +Total Mermin free energy: -1106.1164605628 H -30098.9603 eV +Force related energy: -1106.1164605628 H -30098.9603 eV + +Volume: 0.505916E+05 au^3 0.749690E+04 A^3 +Pressure: 0.685279E-06 au 0.201616E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061165E+03 H energy change -3.0707289E-05 H +gradient norm 5.4394516E-03 H/a0 max. gradient 4.9585900E-04 H/a0 +step length 7.5111949E-02 a0 max. step 7.9380227E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 175 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061007E+04 0.00000000E+00 0.15875787E-01 + 2 -0.11061003E+04 0.43999012E-03 0.25557931E+00 + 3 -0.11059590E+04 0.14129144E+00 0.55111820E-01 + 4 -0.11060908E+04 -0.13184077E+00 0.70636057E-02 + 5 -0.11061006E+04 -0.97922369E-02 0.32694683E-01 + 6 -0.11060971E+04 0.34841879E-02 0.19681272E-02 + 7 -0.11061008E+04 -0.36078625E-02 0.45712697E-01 + 8 -0.11060986E+04 0.21528668E-02 0.99043815E-02 + 9 -0.11061005E+04 -0.19094938E-02 0.53093617E-02 + 10 -0.11061007E+04 -0.21447938E-03 0.16205764E-02 + 11 -0.11061008E+04 -0.31240078E-04 0.15301079E-02 + 12 -0.11061008E+04 -0.25642116E-05 0.32084536E-02 + 13 -0.11061007E+04 0.13544598E-04 0.45823153E-03 + 14 -0.11061008E+04 -0.15449315E-04 0.39744835E-02 + 15 -0.11061007E+04 0.37265841E-04 0.33832056E-03 + 16 -0.11061008E+04 -0.37418196E-04 0.40570391E-03 + 17 -0.11061008E+04 0.73931005E-07 0.40627426E-03 + 18 -0.11061008E+04 -0.13429076E-06 0.51873819E-03 + 19 -0.11061008E+04 0.21871847E-06 0.20978694E-03 + 20 -0.11061008E+04 -0.29298872E-06 0.98769762E-03 + 21 -0.11061008E+04 0.12762971E-05 0.12973627E-03 + 22 -0.11061008E+04 -0.13804536E-05 0.45452995E-04 + 23 -0.11061008E+04 -0.57721081E-08 0.45714505E-04 + 24 -0.11061008E+04 0.13878889E-08 0.10454152E-04 + 25 -0.11061008E+04 -0.51879852E-08 0.68821339E-05 + +Total Energy: -1106.1007650022 H -30098.5332 eV +Extrapolated to 0K: -1106.1086292395 H -30098.7472 eV +Total Mermin free energy: -1106.1164934768 H -30098.9612 eV +Force related energy: -1106.1164934768 H -30098.9612 eV + +Volume: 0.505975E+05 au^3 0.749778E+04 A^3 +Pressure: 0.834637E-06 au 0.245559E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061165E+03 H energy change -3.2913920E-05 H +gradient norm 5.6877230E-03 H/a0 max. gradient 5.2174657E-04 H/a0 +step length 7.4307728E-02 a0 max. step 7.9153634E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 176 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061008E+04 0.00000000E+00 0.20830226E-01 + 2 -0.11061000E+04 0.75775611E-03 0.31420673E+00 + 3 -0.11058914E+04 0.20859678E+00 0.69143445E-01 + 4 -0.11060844E+04 -0.19299899E+00 0.85776752E-02 + 5 -0.11061006E+04 -0.16202070E-01 0.39941683E-01 + 6 -0.11060969E+04 0.37437215E-02 0.19427927E-02 + 7 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-1106.1007942911 H -30098.5340 eV +Extrapolated to 0K: -1106.1086587700 H -30098.7480 eV +Total Mermin free energy: -1106.1165232489 H -30098.9620 eV +Force related energy: -1106.1165232489 H -30098.9620 eV + +Volume: 0.506065E+05 au^3 0.749910E+04 A^3 +Pressure: 0.951918E-06 au 0.280064E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061165E+03 H energy change -2.9772139E-05 H +gradient norm 6.1239081E-03 H/a0 max. gradient 7.9220619E-04 H/a0 +step length 7.9976798E-02 a0 max. step 8.1880202E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 177 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061008E+04 0.00000000E+00 0.22520648E-01 + 2 -0.11060999E+04 0.88621751E-03 0.33291522E+00 + 3 -0.11058711E+04 0.22880216E+00 0.72010147E-01 + 4 -0.11060835E+04 -0.21234584E+00 0.10120306E-01 + 5 -0.11061006E+04 -0.17101040E-01 0.38357939E-01 + 6 -0.11060979E+04 0.26165348E-02 0.36055751E-02 + 7 -0.11061008E+04 -0.28746161E-02 0.42812043E-01 + 8 -0.11060982E+04 0.25628000E-02 0.24959798E-01 + 9 -0.11060992E+04 -0.92246502E-03 0.32833647E-02 + 10 -0.11061008E+04 -0.16384218E-02 0.55297005E-02 + 11 -0.11061008E+04 0.31236240E-04 0.89925194E-03 + 12 -0.11061008E+04 -0.50049029E-04 0.58934828E-02 + 13 -0.11061008E+04 0.65951068E-04 0.51680893E-03 + 14 -0.11061008E+04 -0.66807894E-04 0.48820528E-02 + 15 -0.11061008E+04 0.55102171E-04 0.37479210E-03 + 16 -0.11061008E+04 -0.55254838E-04 0.27598730E-02 + 17 -0.11061008E+04 0.79104136E-05 0.13851512E-03 + 18 -0.11061008E+04 -0.80645978E-05 0.16904901E-02 + 19 -0.11061008E+04 0.37258624E-05 0.11003507E-03 + 20 -0.11061008E+04 -0.37342027E-05 0.14805835E-02 + 21 -0.11061008E+04 0.51500356E-05 0.73802513E-04 + 22 -0.11061008E+04 -0.51564664E-05 0.73980707E-04 + 23 -0.11061008E+04 -0.12471446E-07 0.20144781E-04 + 24 -0.11061008E+04 0.86563432E-08 0.35419199E-04 + 25 -0.11061008E+04 -0.57134457E-08 0.96047002E-05 + +Total Energy: -1106.1008289628 H -30098.5350 eV +Extrapolated to 0K: -1106.1086936650 H -30098.7490 eV +Total Mermin free energy: -1106.1165583672 H -30098.9630 eV +Force related energy: -1106.1165583672 H -30098.9630 eV + +Volume: 0.506144E+05 au^3 0.750028E+04 A^3 +Pressure: 0.943030E-06 au 0.277449E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061166E+03 H energy change -3.5118259E-05 H +gradient norm 6.1076701E-03 H/a0 max. gradient 8.8143927E-04 H/a0 +step length 8.5648763E-02 a0 max. step 9.0940144E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 178 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061008E+04 0.00000000E+00 0.19476195E-01 + 2 -0.11061002E+04 0.65896551E-03 0.29827028E+00 + 3 -0.11059125E+04 0.18767315E+00 0.63054055E-01 + 4 -0.11060873E+04 -0.17483504E+00 0.10467707E-01 + 5 -0.11061006E+04 -0.13228323E-01 0.41840267E-01 + 6 -0.11060974E+04 0.31435822E-02 0.31077341E-02 + 7 -0.11061008E+04 -0.34276818E-02 0.44257110E-01 + 8 -0.11060984E+04 0.24790357E-02 0.20743461E-01 + 9 -0.11060997E+04 -0.13346637E-02 0.31300349E-02 + 10 -0.11061008E+04 -0.11388549E-02 0.54061148E-02 + 11 -0.11061008E+04 0.23627792E-04 0.92744721E-03 + 12 -0.11061009E+04 -0.42443794E-04 0.58673245E-02 + 13 -0.11061008E+04 0.64965558E-04 0.11009651E-02 + 14 -0.11061009E+04 -0.62821736E-04 0.15019092E-02 + 15 -0.11061009E+04 0.20888708E-05 0.20893541E-03 + 16 -0.11061009E+04 -0.52938417E-05 0.27853386E-02 + 17 -0.11061008E+04 0.10303364E-04 0.16233430E-03 + 18 -0.11061009E+04 -0.10340724E-04 0.18568010E-02 + 19 -0.11061009E+04 0.37802881E-05 0.14996862E-03 + 20 -0.11061009E+04 -0.37722157E-05 0.72114680E-03 + 21 -0.11061009E+04 0.96551480E-06 0.14620410E-03 + 22 -0.11061009E+04 -0.96169560E-06 0.32993916E-04 + 23 -0.11061009E+04 -0.42584816E-07 0.13743155E-04 + 24 -0.11061009E+04 0.47020876E-09 0.17542952E-04 + 25 -0.11061009E+04 0.18867468E-08 0.14028880E-04 + 26 -0.11061009E+04 0.11075372E-08 0.60318578E-05 + +Total Energy: -1106.1008587403 H -30098.5358 eV +Extrapolated to 0K: -1106.1087236216 H -30098.7498 eV +Total Mermin free energy: -1106.1165885030 H -30098.9638 eV +Force related energy: -1106.1165885030 H -30098.9638 eV + +Volume: 0.506232E+05 au^3 0.750159E+04 A^3 +Pressure: 0.922084E-06 au 0.271286E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061166E+03 H energy change -3.0135800E-05 H +gradient norm 5.6617966E-03 H/a0 max. gradient 5.2664172E-04 H/a0 +step length 8.1730950E-02 a0 max. step 8.5175454E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 179 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061009E+04 0.00000000E+00 0.12401409E-01 + 2 -0.11061006E+04 0.25523767E-03 0.20409503E+00 + 3 -0.11060090E+04 0.91636228E-01 0.41339505E-01 + 4 -0.11060955E+04 -0.86525745E-01 0.99361301E-02 + 5 -0.11061006E+04 -0.50997961E-02 0.23072642E-01 + 6 -0.11060990E+04 0.15991497E-02 0.28614190E-02 + 7 -0.11061009E+04 -0.18841894E-02 0.38359785E-01 + 8 -0.11060990E+04 0.18692854E-02 0.89772291E-02 + 9 -0.11061007E+04 -0.17036427E-02 0.41750775E-02 + 10 -0.11061009E+04 -0.16086388E-03 0.13594876E-02 + 11 -0.11061009E+04 -0.21780430E-04 0.20335394E-02 + 12 -0.11061009E+04 0.31075369E-05 0.29731365E-02 + 13 -0.11061009E+04 0.97094560E-05 0.50702590E-03 + 14 -0.11061009E+04 -0.14556324E-04 0.31044483E-02 + 15 -0.11061009E+04 0.16044403E-04 0.31635877E-03 + 16 -0.11061009E+04 -0.16608858E-04 0.17895019E-02 + 17 -0.11061009E+04 0.40764103E-05 0.12098743E-03 + 18 -0.11061009E+04 -0.42128793E-05 0.54605508E-03 + 19 -0.11061009E+04 0.42735178E-06 0.33392446E-03 + 20 -0.11061009E+04 -0.26117232E-06 0.14884016E-03 + 21 -0.11061009E+04 -0.15632781E-06 0.31742741E-03 + 22 -0.11061009E+04 0.13004569E-06 0.27994080E-04 + 23 -0.11061009E+04 -0.15583396E-06 0.98266133E-05 + +Total Energy: -1106.1008973143 H -30098.5368 eV +Extrapolated to 0K: -1106.1087623505 H -30098.7508 eV +Total Mermin free energy: -1106.1166273866 H -30098.9648 eV +Force related energy: -1106.1166273866 H -30098.9648 eV + +Volume: 0.506275E+05 au^3 0.750223E+04 A^3 +Pressure: 0.851709E-06 au 0.250581E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061166E+03 H energy change -3.8883675E-05 H +gradient norm 5.4551007E-03 H/a0 max. gradient 4.3279934E-04 H/a0 +step length 7.4400856E-02 a0 max. step 7.9671662E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 180 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061009E+04 0.00000000E+00 0.64984276E-02 + 2 -0.11061008E+04 0.68556800E-04 0.11334116E+00 + 3 -0.11060558E+04 0.45018201E-01 0.26579925E-01 + 4 -0.11060982E+04 -0.42372467E-01 0.75469072E-02 + 5 -0.11061008E+04 -0.25800825E-02 0.33374017E-01 + 6 -0.11060976E+04 0.31419754E-02 0.19923511E-02 + 7 -0.11061009E+04 -0.32990409E-02 0.11901381E-01 + 8 -0.11061006E+04 0.29657697E-03 0.25836614E-02 + 9 -0.11061009E+04 -0.28862127E-03 0.12681676E-01 + 10 -0.11061008E+04 0.13765054E-03 0.51177398E-03 + 11 -0.11061009E+04 -0.15438927E-03 0.40717657E-02 + 12 -0.11061009E+04 0.32222188E-04 0.12254110E-02 + 13 -0.11061009E+04 -0.30579999E-04 0.85287673E-03 + 14 -0.11061009E+04 -0.13506456E-05 0.44699988E-02 + 15 -0.11061009E+04 0.50602051E-04 0.32229263E-03 + 16 -0.11061009E+04 -0.51345617E-04 0.21730212E-03 + 17 -0.11061009E+04 -0.69677071E-07 0.14447615E-02 + 18 -0.11061009E+04 0.48606562E-05 0.23536686E-03 + 19 -0.11061009E+04 -0.48772065E-05 0.68082719E-03 + 20 -0.11061009E+04 0.47365552E-06 0.22991271E-03 + 21 -0.11061009E+04 -0.48784318E-06 0.76501918E-03 + 22 -0.11061009E+04 0.36759479E-06 0.14993688E-04 + 23 -0.11061009E+04 -0.44474177E-06 0.24130260E-04 + 24 -0.11061009E+04 -0.17023467E-08 0.13969641E-04 + 25 -0.11061009E+04 0.10359145E-08 0.11723639E-04 + 26 -0.11061009E+04 0.56365934E-09 0.40114973E-05 + +Total Energy: -1106.1009295851 H -30098.5377 eV +Extrapolated to 0K: -1106.1087947913 H -30098.7517 eV +Total Mermin free energy: -1106.1166599975 H -30098.9657 eV +Force related energy: -1106.1166599975 H -30098.9657 eV + +Volume: 0.506333E+05 au^3 0.750309E+04 A^3 +Pressure: 0.868574E-06 au 0.255543E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061167E+03 H energy change -3.2610837E-05 H +gradient norm 5.5019152E-03 H/a0 max. gradient 5.6309076E-04 H/a0 +step length 7.3206183E-02 a0 max. step 7.8591833E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 181 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061009E+04 0.00000000E+00 0.28789692E-02 + 2 -0.11061010E+04 -0.23646407E-04 0.70757667E-01 + 3 -0.11060909E+04 0.10036316E-01 0.93827397E-02 + 4 -0.11061008E+04 -0.99015691E-02 0.25378546E-01 + 5 -0.11060999E+04 0.95139539E-03 0.19831871E-01 + 6 -0.11061006E+04 -0.72132631E-03 0.51573198E-02 + 7 -0.11061009E+04 -0.34208903E-03 0.55302758E-02 + 8 -0.11061009E+04 0.48506952E-05 0.24860369E-02 + 9 -0.11061010E+04 -0.26665565E-04 0.83579437E-02 + 10 -0.11061009E+04 0.94028194E-04 0.19185593E-02 + 11 -0.11061010E+04 -0.10516336E-03 0.60128616E-03 + 12 -0.11061010E+04 -0.54687619E-05 0.19267231E-03 + 13 -0.11061010E+04 -0.10020151E-05 0.38521263E-02 + 14 -0.11061010E+04 0.15113533E-04 0.14622789E-02 + 15 -0.11061010E+04 -0.85903509E-05 0.26040194E-03 + 16 -0.11061010E+04 -0.64270632E-05 0.20333243E-03 + 17 -0.11061010E+04 -0.11451084E-06 0.50252158E-03 + 18 -0.11061010E+04 0.40348391E-06 0.92322387E-04 + 19 -0.11061010E+04 -0.44806188E-06 0.28439115E-03 + 20 -0.11061010E+04 0.82686938E-07 0.11886732E-03 + 21 -0.11061010E+04 -0.75675644E-07 0.57948302E-03 + 22 -0.11061010E+04 0.55458008E-06 0.11453550E-04 + 23 -0.11061010E+04 -0.58476940E-06 0.13731603E-04 + 24 -0.11061010E+04 0.64596861E-09 0.58419086E-05 + +Total Energy: -1106.1009700122 H -30098.5388 eV +Extrapolated to 0K: -1106.1088354265 H -30098.7528 eV +Total Mermin free energy: -1106.1167008408 H -30098.9668 eV +Force related energy: -1106.1167008408 H -30098.9668 eV + +Volume: 0.506363E+05 au^3 0.750352E+04 A^3 +Pressure: 0.882108E-06 au 0.259525E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061167E+03 H energy change -4.0843302E-05 H +gradient norm 5.2926967E-03 H/a0 max. gradient 7.2029172E-04 H/a0 +step length 7.2521345E-02 a0 max. step 8.2988074E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 182 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061010E+04 0.00000000E+00 0.54880389E-02 + 2 -0.11061009E+04 0.40227278E-04 0.10087414E+00 + 3 -0.11060751E+04 0.25853979E-01 0.20377989E-01 + 4 -0.11060995E+04 -0.24462590E-01 0.73562780E-02 + 5 -0.11061008E+04 -0.13034356E-02 0.33951318E-01 + 6 -0.11060981E+04 0.27245280E-02 0.10471043E-02 + 7 -0.11061010E+04 -0.28703802E-02 0.18094402E-01 + 8 -0.11061004E+04 0.59823566E-03 0.18116455E-02 + 9 -0.11061010E+04 -0.59371835E-03 0.66082213E-02 + 10 -0.11061009E+04 0.60653173E-04 0.22095279E-02 + 11 -0.11061010E+04 -0.59394939E-04 0.68350642E-03 + 12 -0.11061010E+04 -0.71150273E-05 0.14507366E-02 + 13 -0.11061010E+04 0.15722180E-05 0.49341162E-03 + 14 -0.11061010E+04 -0.22465576E-05 0.14489562E-02 + 15 -0.11061010E+04 0.57048319E-05 0.22112116E-03 + 16 -0.11061010E+04 -0.57353182E-05 0.20416641E-03 + 17 -0.11061010E+04 -0.57077386E-07 0.46181678E-03 + 18 -0.11061010E+04 0.32017124E-06 0.62525981E-03 + 19 -0.11061010E+04 0.88371962E-07 0.10351967E-03 + 20 -0.11061010E+04 -0.45419597E-06 0.26223238E-03 + 21 -0.11061010E+04 0.97002385E-07 0.13738533E-03 + 22 -0.11061010E+04 -0.86624595E-07 0.10953987E-04 + 23 -0.11061010E+04 -0.26024736E-07 0.95977675E-05 + +Total Energy: -1106.1009898464 H -30098.5393 eV +Extrapolated to 0K: -1106.1088554949 H -30098.7534 eV +Total Mermin free energy: -1106.1167211435 H -30098.9674 eV +Force related energy: -1106.1167211435 H -30098.9674 eV + +Volume: 0.506434E+05 au^3 0.750458E+04 A^3 +Pressure: 0.979612E-06 au 0.288212E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061167E+03 H energy change -2.0302693E-05 H +gradient norm 4.8385740E-03 H/a0 max. gradient 5.2378684E-04 H/a0 +step length 6.5313925E-02 a0 max. step 7.2474637E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 183 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061010E+04 0.00000000E+00 0.65443651E-02 + 2 -0.11061010E+04 0.37268378E-04 0.11811390E+00 + 3 -0.11060826E+04 0.18331013E-01 0.92446691E-02 + 4 -0.11061008E+04 -0.18213555E-01 0.16648568E-01 + 5 -0.11061006E+04 0.21089739E-03 0.47541516E-01 + 6 -0.11060974E+04 0.32255609E-02 0.20485914E-02 + 7 -0.11061010E+04 -0.36065360E-02 0.15686608E-01 + 8 -0.11061007E+04 0.29155840E-03 0.10465554E-02 + 9 -0.11061010E+04 -0.29882024E-03 0.88442774E-02 + 10 -0.11061008E+04 0.17729773E-03 0.24145123E-02 + 11 -0.11061010E+04 -0.17031477E-03 0.79232560E-03 + 12 -0.11061010E+04 -0.73531555E-05 0.33233186E-02 + 13 -0.11061010E+04 0.10168279E-04 0.19086303E-03 + 14 -0.11061010E+04 -0.11110762E-04 0.87961439E-03 + 15 -0.11061010E+04 0.20413322E-05 0.20391691E-03 + 16 -0.11061010E+04 -0.19648642E-05 0.16077307E-03 + 17 -0.11061010E+04 -0.58729029E-07 0.19141623E-03 + 18 -0.11061010E+04 0.16581907E-07 0.51128209E-03 + 19 -0.11061010E+04 0.31270292E-06 0.35787926E-04 + 20 -0.11061010E+04 -0.35696212E-06 0.30754430E-03 + 21 -0.11061010E+04 0.13271006E-06 0.41766924E-04 + 22 -0.11061010E+04 -0.13251224E-06 0.12936682E-04 + 23 -0.11061010E+04 -0.19952040E-08 0.18396756E-04 + 24 -0.11061010E+04 0.16063950E-08 0.10519810E-04 + 25 -0.11061010E+04 0.16780177E-09 0.50282690E-05 + +Total Energy: -1106.1010137851 H -30098.5400 eV +Extrapolated to 0K: -1106.1088796794 H -30098.7540 eV +Total Mermin free energy: -1106.1167455736 H -30098.9681 eV +Force related energy: -1106.1167455736 H -30098.9681 eV + +Volume: 0.506476E+05 au^3 0.750520E+04 A^3 +Pressure: 0.984878E-06 au 0.289761E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061167E+03 H energy change -2.4430132E-05 H +gradient norm 4.6693078E-03 H/a0 max. gradient 3.5854731E-04 H/a0 +step length 5.9852589E-02 a0 max. step 7.0332221E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 184 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061010E+04 0.00000000E+00 0.67567500E-02 + 2 -0.11061009E+04 0.69012818E-04 0.12025398E+00 + 3 -0.11060773E+04 0.23655892E-01 0.18713142E-01 + 4 -0.11061003E+04 -0.23034899E-01 0.82463312E-02 + 5 -0.11061008E+04 -0.51224361E-03 0.34280942E-01 + 6 -0.11060984E+04 0.24495407E-02 0.10834098E-02 + 7 -0.11061010E+04 -0.26318098E-02 0.11749155E-01 + 8 -0.11061008E+04 0.17249594E-03 0.29157737E-02 + 9 -0.11061010E+04 -0.15467227E-03 0.49804759E-02 + 10 -0.11061010E+04 0.46366820E-04 0.12798017E-02 + 11 -0.11061010E+04 -0.63542204E-04 0.64170127E-03 + 12 -0.11061010E+04 -0.26552088E-05 0.27061989E-02 + 13 -0.11061010E+04 0.71052700E-05 0.20516318E-03 + 14 -0.11061010E+04 -0.81448013E-05 0.14682246E-02 + 15 -0.11061010E+04 0.56113574E-05 0.22023879E-03 + 16 -0.11061010E+04 -0.55938845E-05 0.13258186E-03 + 17 -0.11061010E+04 -0.18756964E-07 0.32398618E-03 + 18 -0.11061010E+04 0.14609873E-06 0.54794560E-03 + 19 -0.11061010E+04 0.27493957E-06 0.39265245E-04 + 20 -0.11061010E+04 -0.43870227E-06 0.56946345E-04 + 21 -0.11061010E+04 0.33137439E-08 0.10683864E-03 + 22 -0.11061010E+04 0.14795660E-07 0.90898877E-05 + +Total Energy: -1106.1010213611 H -30098.5402 eV +Extrapolated to 0K: -1106.1088874990 H -30098.7542 eV +Total Mermin free energy: -1106.1167536369 H -30098.9683 eV +Force related energy: -1106.1167536369 H -30098.9683 eV + +Volume: 0.506566E+05 au^3 0.750653E+04 A^3 +Pressure: 0.104224E-05 au 0.306638E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061168E+03 H energy change -8.0633135E-06 H +gradient norm 4.9587231E-03 H/a0 max. gradient 5.3248543E-04 H/a0 +step length 5.6501303E-02 a0 max. step 5.8300344E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 185 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061010E+04 0.00000000E+00 0.41386859E-02 + 2 -0.11061010E+04 0.13093969E-04 0.74326778E-01 + 3 -0.11060900E+04 0.10970328E-01 0.13923567E-01 + 4 -0.11061005E+04 -0.10490785E-01 0.97318749E-02 + 5 -0.11061008E+04 -0.23100552E-03 0.11555335E-01 + 6 -0.11061008E+04 -0.24773785E-05 0.68125608E-02 + 7 -0.11061010E+04 -0.19224908E-03 0.10990246E-01 + 8 -0.11061009E+04 0.48982656E-04 0.26966879E-02 + 9 -0.11061010E+04 -0.12340812E-03 0.41316054E-02 + 10 -0.11061010E+04 0.82421718E-05 0.62333726E-03 + 11 -0.11061010E+04 -0.22209682E-04 0.16596016E-02 + 12 -0.11061010E+04 0.40763293E-05 0.16163682E-02 + 13 -0.11061010E+04 -0.70195028E-06 0.28302498E-03 + 14 -0.11061010E+04 -0.38163030E-05 0.17840018E-02 + 15 -0.11061010E+04 0.86773423E-05 0.12624092E-03 + 16 -0.11061010E+04 -0.87344688E-05 0.12228983E-03 + 17 -0.11061010E+04 -0.95872110E-08 0.56328986E-03 + 18 -0.11061010E+04 0.55991813E-06 0.21773332E-03 + 19 -0.11061010E+04 -0.52544306E-06 0.83432690E-04 + 20 -0.11061010E+04 -0.33144943E-07 0.56808560E-04 + 21 -0.11061010E+04 -0.10056056E-07 0.26352771E-03 + 22 -0.11061010E+04 0.13040744E-06 0.10959718E-04 + 23 -0.11061010E+04 -0.13500971E-06 0.21816641E-04 + 24 -0.11061010E+04 0.38705821E-08 0.96287135E-05 + +Total Energy: -1106.1010433702 H -30098.5408 eV +Extrapolated to 0K: -1106.1089097665 H -30098.7548 eV +Total Mermin free energy: -1106.1167761628 H -30098.9689 eV +Force related energy: -1106.1167761628 H -30098.9689 eV + +Volume: 0.506624E+05 au^3 0.750740E+04 A^3 +Pressure: 0.977649E-06 au 0.287634E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061168E+03 H energy change -2.2525922E-05 H +gradient norm 5.2044304E-03 H/a0 max. gradient 8.0062597E-04 H/a0 +step length 6.6909307E-02 a0 max. step 7.7255528E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 186 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061010E+04 0.00000000E+00 0.38740737E-02 + 2 -0.11061010E+04 0.30582436E-04 0.94442519E-01 + 3 -0.11060797E+04 0.21340211E-01 0.12192370E-01 + 4 -0.11061006E+04 -0.20915651E-01 0.72644352E-02 + 5 -0.11061009E+04 -0.34169014E-03 0.36092137E-01 + 6 -0.11060986E+04 0.22868180E-02 0.21312614E-02 + 7 -0.11061010E+04 -0.24009384E-02 0.10689081E-01 + 8 -0.11061007E+04 0.33515569E-03 0.18368768E-02 + 9 -0.11061010E+04 -0.33529453E-03 0.68682345E-02 + 10 -0.11061010E+04 0.64073482E-04 0.70656601E-03 + 11 -0.11061010E+04 -0.68515936E-04 0.21751098E-02 + 12 -0.11061010E+04 0.71178154E-05 0.13363062E-02 + 13 -0.11061010E+04 -0.61659618E-05 0.72644884E-03 + 14 -0.11061010E+04 -0.16054075E-05 0.32686507E-02 + 15 -0.11061010E+04 0.17601387E-04 0.11480935E-03 + 16 -0.11061010E+04 -0.18065863E-04 0.13290324E-03 + 17 -0.11061010E+04 0.13779527E-07 0.43372425E-03 + 18 -0.11061010E+04 0.54488282E-06 0.58331438E-04 + 19 -0.11061010E+04 -0.56104932E-06 0.36897869E-03 + 20 -0.11061010E+04 0.23157008E-06 0.57380001E-04 + 21 -0.11061010E+04 -0.23181451E-06 0.70689306E-04 + 22 -0.11061010E+04 -0.18044375E-08 0.11267620E-03 + 23 -0.11061010E+04 0.22370841E-07 0.11967716E-04 + 24 -0.11061010E+04 -0.24064775E-07 0.18876399E-04 + 25 -0.11061010E+04 0.10543317E-08 0.92278385E-05 + +Total Energy: -1106.1010497461 H -30098.5410 eV +Extrapolated to 0K: -1106.1089163555 H -30098.7550 eV +Total Mermin free energy: -1106.1167829649 H -30098.9691 eV +Force related energy: -1106.1167829649 H -30098.9691 eV + +Volume: 0.506725E+05 au^3 0.750889E+04 A^3 +Pressure: 0.100235E-05 au 0.294901E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061168E+03 H energy change -6.8020320E-06 H +gradient norm 4.9814606E-03 H/a0 max. gradient 6.8792784E-04 H/a0 +step length 6.6862516E-02 a0 max. step 7.0282293E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 187 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061010E+04 0.00000000E+00 0.55653746E-02 + 2 -0.11061010E+04 0.30409195E-04 0.12793527E+00 + 3 -0.11060688E+04 0.32209997E-01 0.16643495E-01 + 4 -0.11061005E+04 -0.31657461E-01 0.12699944E-01 + 5 -0.11061008E+04 -0.29023463E-03 0.28829076E-01 + 6 -0.11061000E+04 0.76630220E-03 0.18815817E-02 + 7 -0.11061011E+04 -0.10845053E-02 0.16835983E-01 + 8 -0.11061004E+04 0.69065141E-03 0.18988242E-02 + 9 -0.11061011E+04 -0.68876983E-03 0.67678057E-02 + 10 -0.11061010E+04 0.74951409E-04 0.34511526E-02 + 11 -0.11061011E+04 -0.66754846E-04 0.75467593E-03 + 12 -0.11061011E+04 -0.14153247E-04 0.55895382E-03 + 13 -0.11061011E+04 -0.36549000E-06 0.12456511E-02 + 14 -0.11061011E+04 0.19433264E-05 0.15271685E-02 + 15 -0.11061011E+04 0.41831440E-05 0.28595615E-03 + 16 -0.11061011E+04 -0.62688925E-05 0.32858816E-03 + 17 -0.11061011E+04 0.63473635E-08 0.37586221E-03 + 18 -0.11061011E+04 0.19645813E-06 0.19056888E-03 + 19 -0.11061011E+04 -0.29634430E-06 0.20353006E-03 + 20 -0.11061011E+04 -0.68848749E-09 0.86961955E-04 + 21 -0.11061011E+04 -0.57920261E-07 0.26643595E-03 + 22 -0.11061011E+04 0.12238161E-06 0.37457884E-04 + 23 -0.11061011E+04 -0.13183967E-06 0.14568455E-04 + 24 -0.11061011E+04 -0.20099833E-09 0.19528001E-04 + 25 -0.11061011E+04 0.30513547E-09 0.66268512E-05 + +Total Energy: -1106.1010799847 H -30098.5418 eV +Extrapolated to 0K: -1106.1089467488 H -30098.7558 eV +Total Mermin free energy: -1106.1168135130 H -30098.9699 eV +Force related energy: -1106.1168135130 H -30098.9699 eV + +Volume: 0.506757E+05 au^3 0.750936E+04 A^3 +Pressure: 0.937217E-06 au 0.275739E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061168E+03 H energy change -3.0548113E-05 H +gradient norm 4.7261305E-03 H/a0 max. gradient 6.5991236E-04 H/a0 +step length 6.5633529E-02 a0 max. step 7.0015361E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 188 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061011E+04 0.00000000E+00 0.81986090E-02 + 2 -0.11061010E+04 0.12283405E-03 0.19245070E+00 + 3 -0.11060197E+04 0.81224146E-01 0.21341281E-01 + 4 -0.11061001E+04 -0.80351127E-01 0.10704262E-01 + 5 -0.11061008E+04 -0.73630362E-03 0.35668784E-01 + 6 -0.11060996E+04 0.12510028E-02 0.17340243E-02 + 7 -0.11061011E+04 -0.15209703E-02 0.41393893E-01 + 8 -0.11060973E+04 0.37804125E-02 0.20507757E-02 + 9 -0.11061011E+04 -0.37754641E-02 0.10282498E-01 + 10 -0.11061010E+04 0.11934438E-03 0.36669227E-02 + 11 -0.11061011E+04 -0.10666144E-03 0.57491437E-03 + 12 -0.11061011E+04 -0.20650856E-04 0.13773003E-02 + 13 -0.11061011E+04 0.12977091E-05 0.85434675E-03 + 14 -0.11061011E+04 -0.10916601E-05 0.13117585E-02 + 15 -0.11061011E+04 0.35145079E-05 0.52236977E-03 + 16 -0.11061011E+04 -0.38303990E-05 0.24692143E-02 + 17 -0.11061011E+04 0.12354690E-04 0.10986704E-03 + 18 -0.11061011E+04 -0.12865227E-04 0.29504605E-03 + 19 -0.11061011E+04 0.93137942E-07 0.26903769E-03 + 20 -0.11061011E+04 0.57830221E-08 0.63758556E-04 + 21 -0.11061011E+04 -0.94075858E-07 0.38360934E-03 + 22 -0.11061011E+04 0.30851402E-06 0.43695288E-04 + 23 -0.11061011E+04 -0.31233344E-06 0.61465436E-05 + +Total Energy: -1106.1010940439 H -30098.5422 eV +Extrapolated to 0K: -1106.1089609148 H -30098.7562 eV +Total Mermin free energy: -1106.1168277857 H -30098.9703 eV +Force related energy: -1106.1168277857 H -30098.9703 eV + +Volume: 0.506829E+05 au^3 0.751044E+04 A^3 +Pressure: 0.103147E-05 au 0.303468E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061168E+03 H energy change -1.4272702E-05 H +gradient norm 4.8893422E-03 H/a0 max. gradient 6.3023135E-04 H/a0 +step length 6.1245526E-02 a0 max. step 6.3864355E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 189 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061011E+04 0.00000000E+00 0.81978202E-02 + 2 -0.11061010E+04 0.10342097E-03 0.18737712E+00 + 3 -0.11060287E+04 0.72258976E-01 0.25065028E-01 + 4 -0.11060998E+04 -0.71038877E-01 0.11287237E-01 + 5 -0.11061009E+04 -0.10898214E-02 0.38417329E-01 + 6 -0.11060993E+04 0.15972153E-02 0.22824487E-02 + 7 -0.11061011E+04 -0.18561896E-02 0.40491905E-01 + 8 -0.11060973E+04 0.38053263E-02 0.37602203E-02 + 9 -0.11061011E+04 -0.37840784E-02 0.64803230E-02 + 10 -0.11061010E+04 0.53914683E-04 0.52282157E-02 + 11 -0.11061011E+04 -0.39669060E-04 0.60701166E-03 + 12 -0.11061011E+04 -0.40510670E-04 0.23353577E-02 + 13 -0.11061011E+04 0.83296338E-05 0.89729070E-03 + 14 -0.11061011E+04 -0.68703864E-05 0.26942820E-02 + 15 -0.11061011E+04 0.73251738E-05 0.34039287E-03 + 16 -0.11061011E+04 -0.91837023E-05 0.18377204E-02 + 17 -0.11061011E+04 0.10325992E-04 0.97903995E-04 + 18 -0.11061011E+04 -0.10475111E-04 0.27368709E-03 + 19 -0.11061011E+04 0.10733561E-06 0.34702622E-03 + 20 -0.11061011E+04 0.46002697E-07 0.78613102E-04 + 21 -0.11061011E+04 -0.14086663E-06 0.57896817E-03 + 22 -0.11061011E+04 0.36961205E-06 0.21958298E-04 + 23 -0.11061011E+04 -0.37691757E-06 0.62964426E-05 + +Total Energy: -1106.1011248815 H -30098.5430 eV +Extrapolated to 0K: -1106.1089918509 H -30098.7571 eV +Total Mermin free energy: -1106.1168588203 H -30098.9711 eV +Force related energy: -1106.1168588203 H -30098.9711 eV + +Volume: 0.506863E+05 au^3 0.751093E+04 A^3 +Pressure: 0.108300E-05 au 0.318630E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061169E+03 H energy change -3.1034618E-05 H +gradient norm 5.2609378E-03 H/a0 max. gradient 6.3224385E-04 H/a0 +step length 6.7952466E-02 a0 max. step 7.4429621E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 190 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061011E+04 0.00000000E+00 0.89707599E-02 + 2 -0.11061010E+04 0.13874813E-03 0.20649997E+00 + 3 -0.11060126E+04 0.88351766E-01 0.22923154E-01 + 4 -0.11061001E+04 -0.87466128E-01 0.11353640E-01 + 5 -0.11061008E+04 -0.71760459E-03 0.21693345E-01 + 6 -0.11061006E+04 0.23387805E-03 0.51678737E-02 + 7 -0.11061011E+04 -0.52190627E-03 0.38649683E-01 + 8 -0.11060964E+04 0.47007257E-02 0.41299480E-02 + 9 -0.11061011E+04 -0.47098752E-02 0.60000813E-02 + 10 -0.11061011E+04 0.39872987E-04 0.87890909E-02 + 11 -0.11061011E+04 0.14471024E-04 0.63910904E-03 + 12 -0.11061011E+04 -0.75139940E-04 0.82622393E-02 + 13 -0.11061010E+04 0.13082425E-03 0.38672905E-03 + 14 -0.11061011E+04 -0.13114428E-03 0.30588147E-02 + 15 -0.11061011E+04 0.14808976E-04 0.28993984E-03 + 16 -0.11061011E+04 -0.14965204E-04 0.63680067E-03 + 17 -0.11061011E+04 0.55856162E-06 0.34200618E-03 + 18 -0.11061011E+04 -0.44807234E-06 0.44393988E-03 + 19 -0.11061011E+04 0.11053407E-06 0.20022643E-03 + 20 -0.11061011E+04 -0.28246950E-06 0.35973975E-04 + 21 -0.11061011E+04 -0.58843852E-07 0.29648980E-04 + 22 -0.11061011E+04 -0.22428139E-08 0.29093292E-03 + 23 -0.11061011E+04 0.13082445E-06 0.98011898E-05 + +Total Energy: -1106.1011366763 H -30098.5433 eV +Extrapolated to 0K: -1106.1090037543 H -30098.7574 eV +Total Mermin free energy: -1106.1168708324 H -30098.9715 eV +Force related energy: -1106.1168708324 H -30098.9715 eV + +Volume: 0.506960E+05 au^3 0.751238E+04 A^3 +Pressure: 0.126162E-05 au 0.371182E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061169E+03 H energy change -1.2012056E-05 H +gradient norm 5.4303991E-03 H/a0 max. gradient 7.0345684E-04 H/a0 +step length 7.1071632E-02 a0 max. step 8.0700121E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 191 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061011E+04 0.00000000E+00 0.60122415E-02 + 2 -0.11061011E+04 0.64408897E-04 0.13704843E+00 + 3 -0.11060611E+04 0.39960050E-01 0.19674688E-01 + 4 -0.11061001E+04 -0.38962101E-01 0.10879317E-01 + 5 -0.11061009E+04 -0.82913111E-03 0.40863334E-01 + 6 -0.11060984E+04 0.24584119E-02 0.98298123E-03 + 7 -0.11061012E+04 -0.27067372E-02 0.15024456E-01 + 8 -0.11061008E+04 0.30428768E-03 0.41701662E-02 + 9 -0.11061011E+04 -0.28619745E-03 0.94980716E-02 + 10 -0.11061010E+04 0.17166176E-03 0.60486937E-02 + 11 -0.11061011E+04 -0.13371529E-03 0.56229460E-03 + 12 -0.11061012E+04 -0.58088707E-04 0.17307883E-02 + 13 -0.11061012E+04 0.32466073E-05 0.66375597E-03 + 14 -0.11061012E+04 -0.32798648E-05 0.17010867E-02 + 15 -0.11061011E+04 0.71346960E-05 0.51297382E-03 + 16 -0.11061012E+04 -0.69668838E-05 0.13242775E-02 + 17 -0.11061012E+04 0.29063731E-05 0.16547276E-03 + 18 -0.11061012E+04 -0.34686805E-05 0.71413386E-03 + 19 -0.11061012E+04 0.10870579E-05 0.18045146E-03 + 20 -0.11061012E+04 -0.10603308E-05 0.79496901E-04 + 21 -0.11061012E+04 -0.43004320E-07 0.32536559E-03 + 22 -0.11061012E+04 0.16251965E-06 0.30937686E-04 + 23 -0.11061012E+04 -0.16713216E-06 0.10330742E-04 + 24 -0.11061012E+04 -0.40072337E-08 0.12950662E-04 + 25 -0.11061012E+04 0.31491254E-09 0.44276405E-05 + +Total Energy: -1106.1011542788 H -30098.5438 eV +Extrapolated to 0K: -1106.1090214867 H -30098.7579 eV +Total Mermin free energy: -1106.1168886946 H -30098.9720 eV +Force related energy: -1106.1168886946 H -30098.9720 eV + +Volume: 0.507052E+05 au^3 0.751374E+04 A^3 +Pressure: 0.131932E-05 au 0.388156E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061169E+03 H energy change -1.7862254E-05 H +gradient norm 5.4242475E-03 H/a0 max. gradient 5.7349946E-04 H/a0 +step length 7.9269375E-02 a0 max. step 8.8417705E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 192 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061012E+04 0.00000000E+00 0.68976369E-02 + 2 -0.11061011E+04 0.72403396E-04 0.12291206E+00 + 3 -0.11060786E+04 0.22520737E-01 0.17414703E-01 + 4 -0.11061006E+04 -0.22049865E-01 0.13035893E-01 + 5 -0.11061008E+04 -0.14428150E-03 0.51934654E-01 + 6 -0.11060963E+04 0.44773194E-02 0.19196913E-02 + 7 -0.11061011E+04 -0.48684929E-02 0.16217520E-01 + 8 -0.11061009E+04 0.25748357E-03 0.27539544E-02 + 9 -0.11061011E+04 -0.23799648E-03 0.10921368E-01 + 10 -0.11061010E+04 0.14017424E-03 0.46205670E-02 + 11 -0.11061011E+04 -0.12532403E-03 0.75622286E-03 + 12 -0.11061012E+04 -0.38648720E-04 0.35672147E-02 + 13 -0.11061011E+04 0.13821679E-04 0.34903029E-03 + 14 -0.11061012E+04 -0.14384046E-04 0.11254150E-02 + 15 -0.11061011E+04 0.40421678E-05 0.46703020E-03 + 16 -0.11061012E+04 -0.36432455E-05 0.80474641E-03 + 17 -0.11061012E+04 0.59195486E-06 0.14704341E-03 + 18 -0.11061012E+04 -0.11250183E-05 0.81007003E-03 + 19 -0.11061012E+04 0.10181311E-05 0.20722368E-03 + 20 -0.11061012E+04 -0.98598116E-06 0.82040097E-04 + 21 -0.11061012E+04 -0.62386789E-07 0.40843792E-03 + 22 -0.11061012E+04 0.27396550E-06 0.45522505E-04 + 23 -0.11061012E+04 -0.27591705E-06 0.12448840E-04 + 24 -0.11061012E+04 -0.50549716E-08 0.20687480E-04 + 25 -0.11061012E+04 0.14847501E-08 0.90818968E-05 + +Total Energy: -1106.1011515035 H -30098.5437 eV +Extrapolated to 0K: -1106.1090188452 H -30098.7578 eV +Total Mermin free energy: -1106.1168861869 H -30098.9719 eV +Force related energy: -1106.1168861869 H -30098.9719 eV + +Volume: 0.507211E+05 au^3 0.751609E+04 A^3 +Pressure: 0.140344E-05 au 0.412906E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061169E+03 H energy change 2.5077272E-06 H +gradient norm 5.6869079E-03 H/a0 max. gradient 6.0296045E-04 H/a0 +step length 8.5667182E-02 a0 max. step 8.8811435E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 193 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061012E+04 0.00000000E+00 0.82826528E-02 + 2 -0.11061011E+04 0.97262485E-04 0.15090084E+00 + 3 -0.11060626E+04 0.38503484E-01 0.21388446E-01 + 4 -0.11061001E+04 -0.37595746E-01 0.14230734E-01 + 5 -0.11061006E+04 -0.46382403E-03 0.45146923E-01 + 6 -0.11060966E+04 0.39855569E-02 0.21285170E-02 + 7 -0.11061012E+04 -0.45294994E-02 0.19339561E-01 + 8 -0.11061005E+04 0.67935459E-03 0.60667937E-02 + 9 -0.11061011E+04 -0.64336353E-03 0.66787990E-02 + 10 -0.11061011E+04 0.66447821E-04 0.14705760E-01 + 11 -0.11061010E+04 0.73918833E-04 0.43358120E-03 + 12 -0.11061012E+04 -0.18525945E-03 0.27905430E-02 + 13 -0.11061012E+04 0.10193617E-04 0.31607597E-03 + 14 -0.11061012E+04 -0.10436622E-04 0.21426252E-02 + 15 -0.11061012E+04 0.11232966E-04 0.42668828E-03 + 16 -0.11061012E+04 -0.10984994E-04 0.18263315E-02 + 17 -0.11061012E+04 0.68449947E-05 0.10401013E-03 + 18 -0.11061012E+04 -0.72083810E-05 0.93906385E-03 + 19 -0.11061012E+04 0.15744413E-05 0.16059795E-03 + 20 -0.11061012E+04 -0.15422327E-05 0.21506662E-03 + 21 -0.11061012E+04 -0.48380571E-08 0.13287738E-03 + 22 -0.11061012E+04 -0.96806616E-08 0.32147302E-04 + 23 -0.11061012E+04 -0.32854132E-07 0.17031626E-04 + 24 -0.11061012E+04 -0.31452601E-08 0.22876664E-04 + 25 -0.11061012E+04 0.18674200E-08 0.11667861E-04 + 26 -0.11061012E+04 -0.10693384E-08 0.27573446E-05 + +Total Energy: -1106.1011635469 H -30098.5441 eV +Extrapolated to 0K: -1106.1090310081 H -30098.7581 eV +Total Mermin free energy: -1106.1168984692 H -30098.9722 eV +Force related energy: -1106.1168984692 H -30098.9722 eV + +Volume: 0.507352E+05 au^3 0.751818E+04 A^3 +Pressure: 0.129432E-05 au 0.380803E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061169E+03 H energy change -1.2282314E-05 H +gradient norm 6.0969915E-03 H/a0 max. gradient 7.5594475E-04 H/a0 +step length 9.2485654E-02 a0 max. step 9.9937117E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 194 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061012E+04 0.00000000E+00 0.75469953E-02 + 2 -0.11061011E+04 0.11005875E-03 0.13757763E+00 + 3 -0.11060565E+04 0.44550612E-01 0.22278977E-01 + 4 -0.11060997E+04 -0.43193638E-01 0.14077317E-01 + 5 -0.11061006E+04 -0.92855880E-03 0.43011942E-01 + 6 -0.11060969E+04 0.36999200E-02 0.19157710E-02 + 7 -0.11061012E+04 -0.42328473E-02 0.92035336E-02 + 8 -0.11061010E+04 0.11305619E-03 0.27269045E-02 + 9 -0.11061011E+04 -0.10241228E-03 0.18534002E-01 + 10 -0.11061008E+04 0.35052067E-03 0.55244963E-02 + 11 -0.11061011E+04 -0.32783468E-03 0.90904474E-03 + 12 -0.11061012E+04 -0.39831580E-04 0.10122931E-02 + 13 -0.11061012E+04 0.40384111E-06 0.69769151E-03 + 14 -0.11061012E+04 -0.63547668E-06 0.60380113E-03 + 15 -0.11061012E+04 0.33065021E-06 0.83040449E-03 + 16 -0.11061012E+04 0.50570429E-06 0.71179510E-03 + 17 -0.11061012E+04 -0.60515708E-06 0.17428287E-03 + 18 -0.11061012E+04 -0.99218300E-06 0.31825976E-03 + 19 -0.11061012E+04 0.76038077E-07 0.24685019E-03 + 20 -0.11061012E+04 -0.31998297E-07 0.60218186E-04 + 21 -0.11061012E+04 -0.86743057E-07 0.40519221E-03 + 22 -0.11061012E+04 0.28017303E-06 0.43476973E-04 + 23 -0.11061012E+04 -0.28030422E-06 0.92595695E-05 + +Total Energy: -1106.1011655421 H -30098.5441 eV +Extrapolated to 0K: -1106.1090331009 H -30098.7582 eV +Total Mermin free energy: -1106.1169006597 H -30098.9723 eV +Force related energy: -1106.1169006597 H -30098.9723 eV + +Volume: 0.507532E+05 au^3 0.752085E+04 A^3 +Pressure: 0.121899E-05 au 0.358640E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061169E+03 H energy change -2.1904793E-06 H +gradient norm 6.1951268E-03 H/a0 max. gradient 8.4151795E-04 H/a0 +step length 1.0359538E-01 a0 max. step 1.0839706E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 195 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061012E+04 0.00000000E+00 0.61586553E-02 + 2 -0.11061011E+04 0.10221386E-03 0.13346670E+00 + 3 -0.11060475E+04 0.53536476E-01 0.10887909E-01 + 4 -0.11061008E+04 -0.53283685E-01 0.26198323E-01 + 5 -0.11060995E+04 0.13329538E-02 0.41102781E-01 + 6 -0.11060975E+04 0.19936544E-02 0.18310066E-02 + 7 -0.11061012E+04 -0.36940936E-02 0.14834829E-01 + 8 -0.11061008E+04 0.37178139E-03 0.24929802E-02 + 9 -0.11061012E+04 -0.37045531E-03 0.16415547E-01 + 10 -0.11061006E+04 0.59624919E-03 0.18701131E-02 + 11 -0.11061012E+04 -0.60303397E-03 0.14292553E-02 + 12 -0.11061012E+04 -0.86486830E-06 0.36034802E-03 + 13 -0.11061012E+04 -0.26138264E-05 0.29433267E-02 + 14 -0.11061012E+04 0.14667026E-04 0.25088269E-02 + 15 -0.11061012E+04 -0.27078936E-05 0.32572338E-03 + 16 -0.11061012E+04 -0.11898141E-04 0.15391210E-02 + 17 -0.11061012E+04 0.60629545E-05 0.10423643E-03 + 18 -0.11061012E+04 -0.62600095E-05 0.11757968E-03 + 19 -0.11061012E+04 0.11184511E-08 0.47536117E-03 + 20 -0.11061012E+04 0.23071675E-06 0.74654873E-04 + 21 -0.11061012E+04 -0.23644839E-06 0.32570207E-03 + 22 -0.11061012E+04 0.20528228E-06 0.49085938E-04 + 23 -0.11061012E+04 -0.20618018E-06 0.18358513E-04 + 24 -0.11061012E+04 -0.55542841E-08 0.22155586E-04 + 25 -0.11061012E+04 0.64005690E-09 0.92126002E-05 + +Total Energy: -1106.1011871079 H -30098.5447 eV +Extrapolated to 0K: -1106.1090547021 H -30098.7588 eV +Total Mermin free energy: -1106.1169222964 H -30098.9729 eV +Force related energy: -1106.1169222964 H -30098.9729 eV + +Volume: 0.507640E+05 au^3 0.752245E+04 A^3 +Pressure: 0.102434E-05 au 0.301372E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061169E+03 H energy change -2.1636736E-05 H +gradient norm 5.8004276E-03 H/a0 max. gradient 7.5646179E-04 H/a0 +step length 9.8796589E-02 a0 max. step 1.1235762E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 196 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061012E+04 0.00000000E+00 0.50358828E-02 + 2 -0.11061011E+04 0.83037560E-04 0.10648390E+00 + 3 -0.11060576E+04 0.43517068E-01 0.39680761E-02 + 4 -0.11061012E+04 -0.43590609E-01 0.56180517E-01 + 5 -0.11060951E+04 0.60396963E-02 0.28407676E-01 + 6 -0.11060999E+04 -0.47707434E-02 0.57838333E-02 + 7 -0.11061012E+04 -0.12460161E-02 0.10918572E-01 + 8 -0.11061011E+04 0.91291599E-04 0.52764432E-02 + 9 -0.11061012E+04 -0.97780017E-04 0.16572820E-01 + 10 -0.11061009E+04 0.28648814E-03 0.33767164E-02 + 11 -0.11061012E+04 -0.31196449E-03 0.80312784E-03 + 12 -0.11061012E+04 -0.17435771E-04 0.89573529E-03 + 13 -0.11061012E+04 0.54648808E-06 0.13722913E-02 + 14 -0.11061012E+04 0.33833583E-05 0.38805632E-02 + 15 -0.11061012E+04 0.13049283E-04 0.14102408E-03 + 16 -0.11061012E+04 -0.17670783E-04 0.64140435E-03 + 17 -0.11061012E+04 0.70942201E-06 0.12421251E-03 + 18 -0.11061012E+04 -0.72093326E-06 0.46218618E-03 + 19 -0.11061012E+04 0.33261654E-06 0.66598938E-04 + 20 -0.11061012E+04 -0.35706080E-06 0.97090910E-04 + 21 -0.11061012E+04 0.14777243E-07 0.21525035E-03 + 22 -0.11061012E+04 0.33700644E-07 0.27989968E-04 + 23 -0.11061012E+04 -0.47034291E-07 0.24677157E-04 + 24 -0.11061012E+04 -0.34274308E-08 0.13064562E-04 + 25 -0.11061012E+04 -0.12098553E-08 0.58885468E-05 + +Total Energy: -1106.1012048045 H -30098.5452 eV +Extrapolated to 0K: -1106.1090724062 H -30098.7593 eV +Total Mermin free energy: -1106.1169400079 H -30098.9734 eV +Force related energy: -1106.1169400079 H -30098.9734 eV + +Volume: 0.507750E+05 au^3 0.752408E+04 A^3 +Pressure: 0.996569E-06 au 0.293201E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061169E+03 H energy change -1.7711521E-05 H +gradient norm 5.5363863E-03 H/a0 max. gradient 4.9574286E-04 H/a0 +step length 9.4337613E-02 a0 max. step 1.0621657E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 197 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061012E+04 0.00000000E+00 0.59312324E-02 + 2 -0.11061011E+04 0.82948311E-04 0.12366937E+00 + 3 -0.11060499E+04 0.51243829E-01 0.57858418E-02 + 4 -0.11061012E+04 -0.51313246E-01 0.48377759E-01 + 5 -0.11060976E+04 0.35994446E-02 0.42171248E-01 + 6 -0.11060984E+04 -0.78847229E-03 0.36688552E-02 + 7 -0.11061012E+04 -0.28374731E-02 0.19331294E-01 + 8 -0.11061007E+04 0.49078723E-03 0.29764883E-02 + 9 -0.11061012E+04 -0.49305672E-03 0.15644412E-01 + 10 -0.11061008E+04 0.40022402E-03 0.61973060E-02 + 11 -0.11061012E+04 -0.36411460E-03 0.62313145E-03 + 12 -0.11061012E+04 -0.56901961E-04 0.78310712E-03 + 13 -0.11061012E+04 0.40684859E-06 0.13129976E-02 + 14 -0.11061012E+04 0.16994049E-05 0.12723265E-02 + 15 -0.11061012E+04 0.11169725E-05 0.54439165E-03 + 16 -0.11061012E+04 -0.31854390E-05 0.18467234E-02 + 17 -0.11061012E+04 0.81285264E-05 0.16734319E-03 + 18 -0.11061012E+04 -0.86012512E-05 0.34156973E-03 + 19 -0.11061012E+04 0.14247598E-06 0.10761182E-03 + 20 -0.11061012E+04 -0.16005765E-06 0.10727321E-03 + 21 -0.11061012E+04 -0.19128947E-08 0.34758221E-03 + 22 -0.11061012E+04 0.17878460E-06 0.27096217E-04 + 23 -0.11061012E+04 -0.18911214E-06 0.30185383E-04 + 24 -0.11061012E+04 -0.37400696E-08 0.10340725E-04 + 25 -0.11061012E+04 -0.25825102E-08 0.37289473E-05 + +Total Energy: -1106.1012413058 H -30098.5462 eV +Extrapolated to 0K: -1106.1091089024 H -30098.7603 eV +Total Mermin free energy: -1106.1169764989 H -30098.9743 eV +Force related energy: -1106.1169764989 H -30098.9743 eV + +Volume: 0.507810E+05 au^3 0.752497E+04 A^3 +Pressure: 0.934965E-06 au 0.275076E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061170E+03 H energy change -3.6491010E-05 H +gradient norm 5.7161186E-03 H/a0 max. gradient 5.7567754E-04 H/a0 +step length 9.3495524E-02 a0 max. step 1.0538062E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 198 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061012E+04 0.00000000E+00 0.66438216E-02 + 2 -0.11061012E+04 0.82868284E-04 0.12939821E+00 + 3 -0.11060582E+04 0.42949760E-01 0.11108848E-01 + 4 -0.11061010E+04 -0.42819713E-01 0.23339230E-01 + 5 -0.11060999E+04 0.11243478E-02 0.45677871E-01 + 6 -0.11060961E+04 0.38536624E-02 0.27673302E-02 + 7 -0.11061013E+04 -0.51997410E-02 0.24621331E-01 + 8 -0.11061007E+04 0.52573966E-03 0.34992543E-02 + 9 -0.11061012E+04 -0.50326702E-03 0.11877413E-01 + 10 -0.11061011E+04 0.14248313E-03 0.93184567E-02 + 11 -0.11061012E+04 -0.76395308E-04 0.70075920E-03 + 12 -0.11061013E+04 -0.98203029E-04 0.16349997E-02 + 13 -0.11061013E+04 0.25635427E-05 0.10525661E-02 + 14 -0.11061013E+04 -0.11943998E-05 0.34203144E-02 + 15 -0.11061012E+04 0.31852062E-04 0.27440881E-03 + 16 -0.11061013E+04 -0.33699504E-04 0.21575853E-02 + 17 -0.11061012E+04 0.10958326E-04 0.19183746E-03 + 18 -0.11061013E+04 -0.11031804E-04 0.85398651E-03 + 19 -0.11061013E+04 0.14212953E-05 0.94970932E-04 + 20 -0.11061013E+04 -0.14846835E-05 0.86595838E-04 + 21 -0.11061013E+04 0.65649601E-08 0.55988294E-03 + 22 -0.11061013E+04 0.55788951E-06 0.30530960E-04 + 23 -0.11061013E+04 -0.56256545E-06 0.23798118E-04 + 24 -0.11061013E+04 -0.46068180E-08 0.64679303E-05 + +Total Energy: -1106.1012603844 H -30098.5467 eV +Extrapolated to 0K: -1106.1091280046 H -30098.7608 eV +Total Mermin free energy: -1106.1169956248 H -30098.9749 eV +Force related energy: -1106.1169956248 H -30098.9749 eV + +Volume: 0.507920E+05 au^3 0.752660E+04 A^3 +Pressure: 0.101327E-05 au 0.298116E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061170E+03 H energy change -1.9125823E-05 H +gradient norm 5.8148197E-03 H/a0 max. gradient 7.3828948E-04 H/a0 +step length 9.7533316E-02 a0 max. step 1.0873469E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 199 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061013E+04 0.00000000E+00 0.10513810E-01 + 2 -0.11061011E+04 0.15533089E-03 0.18907622E+00 + 3 -0.11060403E+04 0.60763775E-01 0.22820505E-01 + 4 -0.11061000E+04 -0.59678837E-01 0.12662842E-01 + 5 -0.11061008E+04 -0.82059552E-03 0.52082895E-01 + 6 -0.11060953E+04 0.55642292E-02 0.16788614E-02 + 7 -0.11061013E+04 -0.59962601E-02 0.30869907E-01 + 8 -0.11060998E+04 0.15034937E-02 0.56454181E-02 + 9 -0.11061012E+04 -0.14570622E-02 0.77590489E-02 + 10 -0.11061011E+04 0.91945068E-04 0.16534620E-01 + 11 -0.11061010E+04 0.15104553E-03 0.45380322E-03 + 12 -0.11061013E+04 -0.29332551E-03 0.32085261E-02 + 13 -0.11061013E+04 0.99165347E-05 0.51403705E-03 + 14 -0.11061013E+04 -0.97695061E-05 0.29534246E-02 + 15 -0.11061013E+04 0.11435809E-04 0.57442481E-03 + 16 -0.11061013E+04 -0.11289280E-04 0.25995493E-02 + 17 -0.11061013E+04 0.96902288E-05 0.22593899E-03 + 18 -0.11061013E+04 -0.10141671E-04 0.75696257E-03 + 19 -0.11061013E+04 0.11685001E-05 0.91985221E-04 + 20 -0.11061013E+04 -0.12367284E-05 0.82505972E-04 + 21 -0.11061013E+04 0.53551048E-08 0.68423802E-03 + 22 -0.11061013E+04 0.54317525E-06 0.25720205E-04 + 23 -0.11061013E+04 -0.54866337E-06 0.19028223E-04 + 24 -0.11061013E+04 -0.72398052E-08 0.89356935E-05 + +Total Energy: -1106.1012768789 H -30098.5471 eV +Extrapolated to 0K: -1106.1091445676 H -30098.7612 eV +Total Mermin free energy: -1106.1170122563 H -30098.9753 eV +Force related energy: -1106.1170122563 H -30098.9753 eV + +Volume: 0.508033E+05 au^3 0.752827E+04 A^3 +Pressure: 0.942815E-06 au 0.277386E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061170E+03 H energy change -1.6631489E-05 H +gradient norm 5.4873555E-03 H/a0 max. gradient 5.6764981E-04 H/a0 +step length 1.0487990E-01 a0 max. step 1.0828316E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 200 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061013E+04 0.00000000E+00 0.12674114E-01 + 2 -0.11061010E+04 0.26022764E-03 0.21406429E+00 + 3 -0.11060317E+04 0.69325265E-01 0.19515898E-01 + 4 -0.11061006E+04 -0.68914211E-01 0.20925374E-01 + 5 -0.11061005E+04 0.15271608E-03 0.52204324E-01 + 6 -0.11060962E+04 0.42934784E-02 0.24350585E-02 + 7 -0.11061013E+04 -0.50998794E-02 0.30984869E-01 + 8 -0.11060999E+04 0.13649924E-02 0.39136971E-02 + 9 -0.11061012E+04 -0.13352940E-02 0.10810183E-01 + 10 -0.11061010E+04 0.22665717E-03 0.43183585E-02 + 11 -0.11061012E+04 -0.23870090E-03 0.74990308E-03 + 12 -0.11061013E+04 -0.24407405E-04 0.57724853E-02 + 13 -0.11061012E+04 0.37553542E-04 0.22802513E-03 + 14 -0.11061013E+04 -0.38720239E-04 0.42632724E-02 + 15 -0.11061012E+04 0.51572103E-04 0.18722384E-03 + 16 -0.11061013E+04 -0.51578115E-04 0.18873933E-02 + 17 -0.11061013E+04 0.54585009E-05 0.12871259E-03 + 18 -0.11061013E+04 -0.55084158E-05 0.11229769E-02 + 19 -0.11061013E+04 0.18652977E-05 0.13257841E-03 + 20 -0.11061013E+04 -0.18538115E-05 0.69087264E-03 + 21 -0.11061013E+04 0.60448156E-06 0.35499652E-04 + 22 -0.11061013E+04 -0.63261336E-06 0.32134695E-04 + 23 -0.11061013E+04 0.56868430E-08 0.10502860E-04 + 24 -0.11061013E+04 -0.49055870E-08 0.13287358E-04 + 25 -0.11061013E+04 0.77011464E-09 0.95971718E-05 + +Total Energy: -1106.1012672740 H -30098.5469 eV +Extrapolated to 0K: -1106.1091350633 H -30098.7610 eV +Total Mermin free energy: -1106.1170028526 H -30098.9751 eV +Force related energy: -1106.1170028526 H -30098.9751 eV + +Volume: 0.508204E+05 au^3 0.753080E+04 A^3 +Pressure: 0.918322E-06 au 0.270180E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061170E+03 H energy change 9.4036486E-06 H +gradient norm 5.0066119E-03 H/a0 max. gradient 3.9672242E-04 H/a0 +step length 9.0327726E-02 a0 max. step 8.4086091E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 201 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061013E+04 0.00000000E+00 0.13636112E-01 + 2 -0.11061010E+04 0.31479708E-03 0.23012202E+00 + 3 -0.11060134E+04 0.87598611E-01 0.34317987E-01 + 4 -0.11060985E+04 -0.85120514E-01 0.11004933E-01 + 5 -0.11061009E+04 -0.24225078E-02 0.39549669E-01 + 6 -0.11060979E+04 0.30272115E-02 0.32910322E-02 + 7 -0.11061013E+04 -0.33847366E-02 0.27316499E-01 + 8 -0.11061003E+04 0.93121773E-03 0.14437332E-01 + 9 -0.11061008E+04 -0.43366044E-03 0.27153277E-02 + 10 -0.11061012E+04 -0.49191029E-03 0.60094098E-02 + 11 -0.11061012E+04 0.22475421E-04 0.73668457E-03 + 12 -0.11061013E+04 -0.36829318E-04 0.38007121E-02 + 13 -0.11061012E+04 0.25064178E-04 0.47985512E-03 + 14 -0.11061013E+04 -0.25162865E-04 0.17667281E-02 + 15 -0.11061013E+04 0.60225645E-05 0.23311821E-03 + 16 -0.11061013E+04 -0.65501533E-05 0.17796372E-02 + 17 -0.11061013E+04 0.39079566E-05 0.61145499E-04 + 18 -0.11061013E+04 -0.39883173E-05 0.88326179E-03 + 19 -0.11061013E+04 0.20349426E-05 0.52047569E-04 + 20 -0.11061013E+04 -0.20336279E-05 0.68002442E-04 + 21 -0.11061013E+04 -0.43667114E-08 0.34621792E-03 + 22 -0.11061013E+04 0.24087217E-06 0.38788806E-04 + 23 -0.11061013E+04 -0.23456505E-06 0.14476598E-04 + 24 -0.11061013E+04 -0.80458449E-08 0.30717945E-04 + 25 -0.11061013E+04 0.58339538E-08 0.13811993E-04 + 26 -0.11061013E+04 -0.59760623E-08 0.60102164E-05 + +Total Energy: -1106.1012638294 H -30098.5468 eV +Extrapolated to 0K: -1106.1091317244 H -30098.7609 eV +Total Mermin free energy: -1106.1169996194 H -30098.9750 eV +Force related energy: -1106.1169996194 H -30098.9750 eV + +Volume: 0.508332E+05 au^3 0.753270E+04 A^3 +Pressure: 0.665478E-06 au 0.195790E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061170E+03 H energy change 3.2331618E-06 H +gradient norm 4.9045219E-03 H/a0 max. gradient 5.0712501E-04 H/a0 +step length 7.6361840E-02 a0 max. step 6.7941199E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 202 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061013E+04 0.00000000E+00 0.13667139E-01 + 2 -0.11061009E+04 0.33607322E-03 0.22846836E+00 + 3 -0.11060157E+04 0.85196778E-01 0.13436921E-01 + 4 -0.11061010E+04 -0.85253691E-01 0.34551497E-01 + 5 -0.11060991E+04 0.18850717E-02 0.32196397E-01 + 6 -0.11060996E+04 -0.50120032E-03 0.35419293E-02 + 7 -0.11061012E+04 -0.16345979E-02 0.21279627E-01 + 8 -0.11061007E+04 0.57350321E-03 0.32493945E-02 + 9 -0.11061012E+04 -0.56552813E-03 0.10541497E-01 + 10 -0.11061010E+04 0.21022818E-03 0.28516618E-02 + 11 -0.11061012E+04 -0.22100486E-03 0.99165133E-03 + 12 -0.11061013E+04 -0.14399373E-04 0.33645336E-02 + 13 -0.11061012E+04 0.19179778E-04 0.36062901E-03 + 14 -0.11061013E+04 -0.19886741E-04 0.29504225E-02 + 15 -0.11061012E+04 0.24792534E-04 0.23446462E-03 + 16 -0.11061013E+04 -0.24752053E-04 0.52996156E-03 + 17 -0.11061013E+04 0.41453245E-06 0.19989090E-03 + 18 -0.11061013E+04 -0.50127210E-06 0.18136163E-03 + 19 -0.11061013E+04 0.22023869E-07 0.19559080E-03 + 20 -0.11061013E+04 0.54001248E-08 0.31755128E-03 + 21 -0.11061013E+04 0.85450438E-07 0.82826453E-04 + 22 -0.11061013E+04 -0.14908392E-06 0.20969846E-04 + 23 -0.11061013E+04 -0.32866865E-08 0.24078106E-04 + 24 -0.11061013E+04 0.34219738E-09 0.24923454E-04 + 25 -0.11061013E+04 0.11898464E-08 0.93319679E-05 + +Total Energy: -1106.1012533927 H -30098.5465 eV +Extrapolated to 0K: -1106.1091213898 H -30098.7606 eV +Total Mermin free energy: -1106.1169893869 H -30098.9747 eV +Force related energy: -1106.1169893869 H -30098.9747 eV + +Volume: 0.508487E+05 au^3 0.753501E+04 A^3 +Pressure: 0.510486E-06 au 0.150190E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061170E+03 H energy change 1.0232512E-05 H +gradient norm 5.3167543E-03 H/a0 max. gradient 6.7294616E-04 H/a0 +step length 7.1789024E-02 a0 max. step 5.3999861E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 203 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061013E+04 0.00000000E+00 0.14155359E-01 + 2 -0.11061010E+04 0.28754581E-03 0.23981794E+00 + 3 -0.11060193E+04 0.81638092E-01 0.17678642E-01 + 4 -0.11061007E+04 -0.81408824E-01 0.24403694E-01 + 5 -0.11061004E+04 0.35302287E-03 0.57726992E-01 + 6 -0.11060963E+04 0.40735740E-02 0.31428579E-02 + 7 -0.11061013E+04 -0.49419395E-02 0.26297862E-01 + 8 -0.11061004E+04 0.88257361E-03 0.20477992E-02 + 9 -0.11061013E+04 -0.89292748E-03 0.16612844E-01 + 10 -0.11061008E+04 0.50424680E-03 0.89118178E-02 + 11 -0.11061012E+04 -0.40452968E-03 0.86572153E-03 + 12 -0.11061013E+04 -0.10354351E-03 0.36386948E-02 + 13 -0.11061013E+04 0.13838867E-04 0.26914083E-03 + 14 -0.11061013E+04 -0.14955489E-04 0.39003713E-02 + 15 -0.11061012E+04 0.39665169E-04 0.39057980E-03 + 16 -0.11061013E+04 -0.39532955E-04 0.16632174E-02 + 17 -0.11061013E+04 0.44143069E-05 0.19401268E-03 + 18 -0.11061013E+04 -0.46103989E-05 0.11024193E-02 + 19 -0.11061013E+04 0.23047062E-05 0.63651399E-04 + 20 -0.11061013E+04 -0.23595330E-05 0.52588124E-03 + 21 -0.11061013E+04 0.42864895E-06 0.65814925E-04 + 22 -0.11061013E+04 -0.42924239E-06 0.20971758E-04 + 23 -0.11061013E+04 -0.36670826E-08 0.31487836E-04 + 24 -0.11061013E+04 -0.68234840E-09 0.28960481E-04 + 25 -0.11061013E+04 0.21200321E-08 0.72680799E-05 + +Total Energy: -1106.1012673444 H -30098.5469 eV +Extrapolated to 0K: -1106.1091354238 H -30098.7610 eV +Total Mermin free energy: -1106.1170035033 H -30098.9751 eV +Force related energy: -1106.1170035033 H -30098.9751 eV + +Volume: 0.508595E+05 au^3 0.753661E+04 A^3 +Pressure: 0.187369E-06 au 0.551258E+07 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061170E+03 H energy change -1.4116406E-05 H +gradient norm 5.7333622E-03 H/a0 max. gradient 7.1840565E-04 H/a0 +step length 7.3734869E-02 a0 max. step 6.5948908E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 204 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061013E+04 0.00000000E+00 0.10787326E-01 + 2 -0.11061011E+04 0.16061008E-03 0.19122507E+00 + 3 -0.11060477E+04 0.53356834E-01 0.28848008E-01 + 4 -0.11060996E+04 -0.51834941E-01 0.10427863E-01 + 5 -0.11061009E+04 -0.13410774E-02 0.46682210E-01 + 6 -0.11060963E+04 0.46080824E-02 0.25868107E-02 + 7 -0.11061013E+04 -0.49500882E-02 0.38577697E-01 + 8 -0.11060990E+04 0.22532875E-02 0.14267421E-01 + 9 -0.11061009E+04 -0.18709769E-02 0.28232081E-02 + 10 -0.11061013E+04 -0.37290612E-03 0.10817439E-01 + 11 -0.11061010E+04 0.21322908E-03 0.81972367E-03 + 12 -0.11061013E+04 -0.22847429E-03 0.33199279E-02 + 13 -0.11061013E+04 0.17178573E-04 0.74993452E-03 + 14 -0.11061013E+04 -0.17447706E-04 0.18267594E-02 + 15 -0.11061013E+04 0.59512834E-05 0.36740962E-03 + 16 -0.11061013E+04 -0.69329715E-05 0.18745914E-02 + 17 -0.11061013E+04 0.39168099E-05 0.30780037E-03 + 18 -0.11061013E+04 -0.41388148E-05 0.45556989E-03 + 19 -0.11061013E+04 0.12643500E-06 0.84346874E-04 + 20 -0.11061013E+04 -0.23061148E-06 0.37711895E-03 + 21 -0.11061013E+04 0.24096153E-06 0.59661011E-04 + 22 -0.11061013E+04 -0.24165115E-06 0.18121270E-04 + 23 -0.11061013E+04 -0.25411282E-08 0.42731376E-04 + 24 -0.11061013E+04 0.22744189E-08 0.13098814E-04 + 25 -0.11061013E+04 -0.38364760E-08 0.19664635E-05 + +Total Energy: -1106.1012753480 H -30098.5471 eV +Extrapolated to 0K: -1106.1091435201 H -30098.7612 eV +Total Mermin free energy: -1106.1170116922 H -30098.9753 eV +Force related energy: -1106.1170116922 H -30098.9753 eV + +Volume: 0.508740E+05 au^3 0.753874E+04 A^3 +Pressure: 0.866265E-07 au 0.254864E+07 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061170E+03 H energy change -8.1888329E-06 H +gradient norm 5.9631423E-03 H/a0 max. gradient 7.5270612E-04 H/a0 +step length 9.5304846E-02 a0 max. step 8.0707483E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 205 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061013E+04 0.00000000E+00 0.46744314E-02 + 2 -0.11061012E+04 0.30563328E-04 0.93030716E-01 + 3 -0.11060722E+04 0.29063841E-01 0.56543636E-02 + 4 -0.11061013E+04 -0.29096604E-01 0.56472099E-01 + 5 -0.11060972E+04 0.40980932E-02 0.36242728E-01 + 6 -0.11060985E+04 -0.13444381E-02 0.44338787E-02 + 7 -0.11061013E+04 -0.27521132E-02 0.95347110E-02 + 8 -0.11061012E+04 0.95915045E-04 0.33202088E-02 + 9 -0.11061013E+04 -0.11340176E-03 0.12642419E-01 + 10 -0.11061009E+04 0.41543381E-03 0.55735971E-02 + 11 -0.11061013E+04 -0.41337594E-03 0.89343399E-03 + 12 -0.11061013E+04 -0.19886045E-04 0.52664916E-03 + 13 -0.11061013E+04 -0.71024806E-06 0.10468952E-02 + 14 -0.11061013E+04 0.19275253E-05 0.29875968E-02 + 15 -0.11061013E+04 0.22434326E-04 0.29918307E-03 + 16 -0.11061013E+04 -0.24571151E-04 0.27656455E-03 + 17 -0.11061013E+04 -0.35197900E-07 0.28043387E-03 + 18 -0.11061013E+04 0.23892653E-07 0.21272130E-03 + 19 -0.11061013E+04 -0.11568272E-06 0.16235731E-03 + 20 -0.11061013E+04 -0.19121444E-07 0.87292080E-04 + 21 -0.11061013E+04 -0.20183961E-07 0.28052146E-03 + 22 -0.11061013E+04 0.69213229E-07 0.25239292E-04 + 23 -0.11061013E+04 -0.71907834E-07 0.22610450E-04 + 24 -0.11061013E+04 -0.26902853E-08 0.70667123E-05 + +Total Energy: -1106.1013124136 H -30098.5481 eV +Extrapolated to 0K: -1106.1091806437 H -30098.7622 eV +Total Mermin free energy: -1106.1170488737 H -30098.9763 eV +Force related energy: -1106.1170488737 H -30098.9763 eV + +Volume: 0.508817E+05 au^3 0.753990E+04 A^3 +Pressure: -0.317974E-07 au -0.935511E+06 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061170E+03 H energy change -3.7181574E-05 H +gradient norm 5.8580238E-03 H/a0 max. gradient 5.4649662E-04 H/a0 +step length 1.0619558E-01 a0 max. step 1.0082099E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 206 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061013E+04 0.00000000E+00 0.73833999E-02 + 2 -0.11061012E+04 0.78117284E-04 0.13414780E+00 + 3 -0.11060567E+04 0.44511962E-01 0.26134076E-01 + 4 -0.11060990E+04 -0.42239452E-01 0.76611464E-02 + 5 -0.11061012E+04 -0.22390894E-02 0.42002798E-01 + 6 -0.11060972E+04 0.40490209E-02 0.15605275E-02 + 7 -0.11061013E+04 -0.41839640E-02 0.19357739E-01 + 8 -0.11061004E+04 0.89772080E-03 0.53172278E-02 + 9 -0.11061013E+04 -0.83813436E-03 0.54464837E-02 + 10 -0.11061013E+04 -0.15444657E-04 0.44155436E-02 + 11 -0.11061013E+04 -0.10197000E-05 0.57063738E-03 + 12 -0.11061013E+04 -0.47038202E-04 0.24681999E-02 + 13 -0.11061013E+04 0.73218482E-05 0.22932120E-03 + 14 -0.11061013E+04 -0.78599955E-05 0.18900792E-02 + 15 -0.11061013E+04 0.92762643E-05 0.21946504E-03 + 16 -0.11061013E+04 -0.92357948E-05 0.52620437E-03 + 17 -0.11061013E+04 0.43770115E-06 0.14123347E-03 + 18 -0.11061013E+04 -0.53048211E-06 0.73495618E-03 + 19 -0.11061013E+04 0.53566191E-06 0.72921511E-04 + 20 -0.11061013E+04 -0.55440046E-06 0.35818072E-04 + 21 -0.11061013E+04 -0.62391337E-09 0.25761330E-03 + 22 -0.11061013E+04 0.14559305E-06 0.31137831E-04 + 23 -0.11061013E+04 -0.14531270E-06 0.18084009E-04 + 24 -0.11061013E+04 -0.42628017E-08 0.95384417E-05 + +Total Energy: -1106.1013403498 H -30098.5489 eV +Extrapolated to 0K: -1106.1092086349 H -30098.7630 eV +Total Mermin free energy: -1106.1170769200 H -30098.9771 eV +Force related energy: -1106.1170769200 H -30098.9771 eV + +Volume: 0.508904E+05 au^3 0.754118E+04 A^3 +Pressure: 0.151983E-06 au 0.447148E+07 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061171E+03 H energy change -2.8046273E-05 H +gradient norm 5.3623833E-03 H/a0 max. gradient 6.6632603E-04 H/a0 +step length 9.9077345E-02 a0 max. step 9.6460810E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 207 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061013E+04 0.00000000E+00 0.10244452E-01 + 2 -0.11061012E+04 0.13203571E-03 0.18292960E+00 + 3 -0.11060492E+04 0.52043081E-01 0.23992347E-01 + 4 -0.11061005E+04 -0.51289844E-01 0.17585534E-01 + 5 -0.11061008E+04 -0.35292070E-03 0.52258392E-01 + 6 -0.11060962E+04 0.45872749E-02 0.23127600E-02 + 7 -0.11061014E+04 -0.51520531E-02 0.33266891E-01 + 8 -0.11060998E+04 0.15502038E-02 0.81525735E-02 + 9 -0.11061012E+04 -0.13785290E-02 0.50009333E-02 + 10 -0.11061013E+04 -0.13514990E-03 0.42396311E-02 + 11 -0.11061014E+04 -0.21747252E-04 0.80941776E-03 + 12 -0.11061014E+04 -0.22227587E-04 0.48597366E-02 + 13 -0.11061014E+04 0.24425907E-04 0.34488095E-03 + 14 -0.11061014E+04 -0.25106673E-04 0.29874552E-02 + 15 -0.11061014E+04 0.20128116E-04 0.12163987E-03 + 16 -0.11061014E+04 -0.20269536E-04 0.11698287E-02 + 17 -0.11061014E+04 0.16535967E-05 0.82473120E-04 + 18 -0.11061014E+04 -0.16827576E-05 0.39971656E-03 + 19 -0.11061014E+04 0.15977093E-06 0.12633094E-03 + 20 -0.11061014E+04 -0.14206603E-06 0.75375685E-03 + 21 -0.11061014E+04 0.76361994E-06 0.42181143E-04 + 22 -0.11061014E+04 -0.78646030E-06 0.25464567E-04 + 23 -0.11061014E+04 -0.13601493E-08 0.19765287E-04 + 24 -0.11061014E+04 -0.40290615E-08 0.14209392E-04 + 25 -0.11061014E+04 -0.11004886E-08 0.26667560E-05 + +Total Energy: -1106.1013810878 H -30098.5500 eV +Extrapolated to 0K: -1106.1092494178 H -30098.7641 eV +Total Mermin free energy: -1106.1171177479 H -30098.9782 eV +Force related energy: -1106.1171177479 H -30098.9782 eV + +Volume: 0.508932E+05 au^3 0.754159E+04 A^3 +Pressure: 0.216122E-06 au 0.635854E+07 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061171E+03 H energy change -4.0827864E-05 H +gradient norm 5.0364233E-03 H/a0 max. gradient 5.3419223E-04 H/a0 +step length 1.0196940E-01 a0 max. step 9.1949002E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 208 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061014E+04 0.00000000E+00 0.78848894E-02 + 2 -0.11061013E+04 0.11991733E-03 0.13647570E+00 + 3 -0.11060539E+04 0.47358326E-01 0.31951623E-01 + 4 -0.11060983E+04 -0.44363434E-01 0.56500966E-02 + 5 -0.11061013E+04 -0.30250026E-02 0.98048636E-02 + 6 -0.11061012E+04 0.56183373E-04 0.10219720E-01 + 7 -0.11061013E+04 -0.19077149E-04 0.45849362E-01 + 8 -0.11060984E+04 0.28561800E-02 0.69547926E-02 + 9 -0.11061013E+04 -0.29262583E-02 0.18451773E-02 + 10 -0.11061014E+04 -0.66782903E-04 0.73633072E-03 + 11 -0.11061014E+04 -0.49067480E-05 0.27675311E-02 + 12 -0.11061014E+04 0.91538286E-05 0.37838315E-02 + 13 -0.11061014E+04 0.39026788E-05 0.70284105E-03 + 14 -0.11061014E+04 -0.12767369E-04 0.13806484E-02 + 15 -0.11061014E+04 0.85547435E-06 0.12496005E-03 + 16 -0.11061014E+04 -0.17465809E-05 0.86861004E-03 + 17 -0.11061014E+04 0.12406679E-05 0.16132553E-03 + 18 -0.11061014E+04 -0.12362939E-05 0.33489723E-03 + 19 -0.11061014E+04 0.20017706E-06 0.14610581E-03 + 20 -0.11061014E+04 -0.18811966E-06 0.25357072E-03 + 21 -0.11061014E+04 0.89963578E-07 0.73294110E-04 + 22 -0.11061014E+04 -0.11145175E-06 0.17558021E-04 + 23 -0.11061014E+04 -0.10908707E-07 0.17546982E-04 + 24 -0.11061014E+04 -0.19238087E-08 0.78430357E-05 + +Total Energy: -1106.1013965617 H -30098.5504 eV +Extrapolated to 0K: -1106.1092649762 H -30098.7645 eV +Total Mermin free energy: -1106.1171333907 H -30098.9786 eV +Force related energy: -1106.1171333907 H -30098.9786 eV + +Volume: 0.509012E+05 au^3 0.754278E+04 A^3 +Pressure: 0.392840E-06 au 0.115578E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061171E+03 H energy change -1.5642800E-05 H +gradient norm 4.8500567E-03 H/a0 max. gradient 4.3357750E-04 H/a0 +step length 8.4224393E-02 a0 max. step 7.8356149E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 209 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061014E+04 0.00000000E+00 0.56165141E-02 + 2 -0.11061014E+04 0.30608381E-04 0.10102987E+00 + 3 -0.11060828E+04 0.18546026E-01 0.11388047E-01 + 4 -0.11061012E+04 -0.18344826E-01 0.18823335E-01 + 5 -0.11061006E+04 0.52760893E-03 0.22585008E-01 + 6 -0.11061002E+04 0.42318127E-03 0.36444634E-02 + 7 -0.11061014E+04 -0.11854839E-02 0.16320429E-01 + 8 -0.11061010E+04 0.44026074E-03 0.56331724E-02 + 9 -0.11061014E+04 -0.42458115E-03 0.40288049E-02 + 10 -0.11061014E+04 -0.27652547E-04 0.13813387E-02 + 11 -0.11061014E+04 -0.13142647E-04 0.19911635E-02 + 12 -0.11061014E+04 0.90796993E-06 0.38858689E-02 + 13 -0.11061014E+04 0.16291294E-04 0.28072777E-03 + 14 -0.11061014E+04 -0.19733700E-04 0.36792791E-02 + 15 -0.11061014E+04 0.29438510E-04 0.13545510E-03 + 16 -0.11061014E+04 -0.29540334E-04 0.45912570E-03 + 17 -0.11061014E+04 0.14339821E-06 0.27722813E-03 + 18 -0.11061014E+04 -0.11261682E-06 0.58447789E-03 + 19 -0.11061014E+04 0.78587141E-06 0.73224810E-04 + 20 -0.11061014E+04 -0.84995077E-06 0.78722794E-03 + 21 -0.11061014E+04 0.72828470E-06 0.47525312E-04 + 22 -0.11061014E+04 -0.73035335E-06 0.18274228E-04 + 23 -0.11061014E+04 -0.51179541E-08 0.16774109E-04 + 24 -0.11061014E+04 -0.11943939E-08 0.10434769E-04 + 25 -0.11061014E+04 0.50272320E-09 0.44566024E-05 + +Total Energy: -1106.1014272395 H -30098.5512 eV +Extrapolated to 0K: -1106.1092957387 H -30098.7653 eV +Total Mermin free energy: -1106.1171642379 H -30098.9795 eV +Force related energy: -1106.1171642379 H -30098.9795 eV + +Volume: 0.509051E+05 au^3 0.754336E+04 A^3 +Pressure: 0.296861E-06 au 0.873395E+07 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061172E+03 H energy change -3.0847228E-05 H +gradient norm 4.7936126E-03 H/a0 max. gradient 4.3695386E-04 H/a0 +step length 9.0458738E-02 a0 max. step 7.2876519E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 210 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061014E+04 0.00000000E+00 0.30044629E-02 + 2 -0.11061014E+04 0.13717618E-04 0.72754512E-01 + 3 -0.11060890E+04 0.12374113E-01 0.10626437E-01 + 4 -0.11061011E+04 -0.12054873E-01 0.76353234E-02 + 5 -0.11061013E+04 -0.18780571E-03 0.36463263E-01 + 6 -0.11060991E+04 0.22083990E-02 0.22383724E-02 + 7 -0.11061014E+04 -0.23551546E-02 0.20376052E-01 + 8 -0.11061007E+04 0.74859649E-03 0.13152434E-02 + 9 -0.11061014E+04 -0.75243802E-03 0.74974906E-02 + 10 -0.11061013E+04 0.84353571E-04 0.15670741E-02 + 11 -0.11061014E+04 -0.82762754E-04 0.13089010E-02 + 12 -0.11061014E+04 -0.20300147E-05 0.33051875E-03 + 13 -0.11061014E+04 -0.24299802E-05 0.25786712E-02 + 14 -0.11061014E+04 0.20015079E-04 0.75474508E-03 + 15 -0.11061014E+04 -0.19132031E-04 0.34084509E-03 + 16 -0.11061014E+04 -0.89363584E-06 0.93117914E-04 + 17 -0.11061014E+04 -0.17169600E-06 0.13234170E-02 + 18 -0.11061014E+04 0.18934729E-05 0.44495791E-03 + 19 -0.11061014E+04 -0.17361317E-05 0.22812133E-03 + 20 -0.11061014E+04 -0.13370732E-06 0.49245428E-04 + 21 -0.11061014E+04 -0.42571401E-07 0.67767453E-04 + 22 -0.11061014E+04 0.29535840E-09 0.87399687E-04 + 23 -0.11061014E+04 0.56334102E-08 0.14630630E-04 + 24 -0.11061014E+04 -0.12350711E-07 0.89870217E-05 + +Total Energy: -1106.1014357615 H -30098.5515 eV +Extrapolated to 0K: -1106.1093043794 H -30098.7656 eV +Total Mermin free energy: -1106.1171729974 H -30098.9797 eV +Force related energy: -1106.1171729974 H -30098.9797 eV + +Volume: 0.509134E+05 au^3 0.754459E+04 A^3 +Pressure: 0.244238E-06 au 0.718573E+07 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061172E+03 H energy change -8.7594681E-06 H +gradient norm 4.7584910E-03 H/a0 max. gradient 6.1302265E-04 H/a0 +step length 7.0544766E-02 a0 max. step 5.9604348E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 211 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061014E+04 0.00000000E+00 0.30965311E-02 + 2 -0.11061014E+04 -0.83214013E-06 0.79663133E-01 + 3 -0.11060847E+04 0.16750497E-01 0.11939128E-01 + 4 -0.11061010E+04 -0.16286887E-01 0.89147803E-02 + 5 -0.11061013E+04 -0.35699916E-03 0.32985762E-01 + 6 -0.11060998E+04 0.15126504E-02 0.15141594E-02 + 7 -0.11061015E+04 -0.16462478E-02 0.72129722E-02 + 8 -0.11061014E+04 0.88149065E-04 0.24993550E-02 + 9 -0.11061015E+04 -0.75062365E-04 0.69549320E-02 + 10 -0.11061014E+04 0.54375511E-04 0.18222167E-02 + 11 -0.11061015E+04 -0.64073945E-04 0.72076792E-03 + 12 -0.11061015E+04 -0.51507379E-05 0.13828406E-02 + 13 -0.11061015E+04 0.84967269E-06 0.44827888E-03 + 14 -0.11061015E+04 -0.20870514E-05 0.97039793E-03 + 15 -0.11061015E+04 0.15148094E-05 0.38368934E-03 + 16 -0.11061015E+04 -0.13085189E-05 0.21200181E-03 + 17 -0.11061015E+04 -0.25271288E-06 0.36653240E-03 + 18 -0.11061015E+04 0.11534371E-06 0.20323010E-03 + 19 -0.11061015E+04 -0.17359025E-06 0.17579779E-03 + 20 -0.11061015E+04 -0.19361323E-07 0.95522375E-04 + 21 -0.11061015E+04 -0.38122607E-07 0.32442157E-03 + 22 -0.11061015E+04 0.13607269E-06 0.12630258E-04 + 23 -0.11061015E+04 -0.14125862E-06 0.87968018E-05 + +Total Energy: -1106.1014667477 H -30098.5523 eV +Extrapolated to 0K: -1106.1093354210 H -30098.7664 eV +Total Mermin free energy: -1106.1172040943 H -30098.9805 eV +Force related energy: -1106.1172040943 H -30098.9805 eV + +Volume: 0.509149E+05 au^3 0.754481E+04 A^3 +Pressure: 0.287379E-07 au 0.845499E+06 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061172E+03 H energy change -3.1096923E-05 H +gradient norm 4.3610216E-03 H/a0 max. gradient 4.2787397E-04 H/a0 +step length 4.9498321E-02 a0 max. step 3.8530621E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 212 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061015E+04 0.00000000E+00 0.32813307E-02 + 2 -0.11061014E+04 0.26497254E-04 0.89658295E-01 + 3 -0.11060770E+04 0.24460414E-01 0.12184050E-01 + 4 -0.11061010E+04 -0.24027659E-01 0.89809975E-02 + 5 -0.11061013E+04 -0.34119639E-03 0.25277165E-01 + 6 -0.11061004E+04 0.96784744E-03 0.19669078E-02 + 7 -0.11061015E+04 -0.10896085E-02 0.23856163E-01 + 8 -0.11061003E+04 0.11358161E-02 0.29495319E-02 + 9 -0.11061015E+04 -0.11355702E-02 0.39293332E-02 + 10 -0.11061015E+04 0.83079635E-05 0.10648413E-02 + 11 -0.11061015E+04 -0.16523065E-04 0.98717500E-03 + 12 -0.11061015E+04 0.53915846E-06 0.17313229E-02 + 13 -0.11061015E+04 0.42848167E-05 0.49364639E-03 + 14 -0.11061015E+04 -0.62697277E-05 0.12445063E-02 + 15 -0.11061015E+04 0.17317234E-05 0.22428798E-03 + 16 -0.11061015E+04 -0.22400136E-05 0.24404896E-03 + 17 -0.11061015E+04 -0.68181407E-07 0.34502493E-03 + 18 -0.11061015E+04 0.16837225E-06 0.58652627E-03 + 19 -0.11061015E+04 0.52566725E-06 0.83994672E-04 + 20 -0.11061015E+04 -0.76098218E-06 0.22350004E-03 + 21 -0.11061015E+04 0.56306590E-07 0.77494048E-04 + 22 -0.11061015E+04 -0.52755922E-07 0.13690848E-04 + 23 -0.11061015E+04 -0.37805421E-08 0.14760797E-04 + 24 -0.11061015E+04 0.39085535E-09 0.10122348E-04 + 25 -0.11061015E+04 -0.13487806E-08 0.33313640E-05 + +Total Energy: -1106.1014805118 H -30098.5527 eV +Extrapolated to 0K: -1106.1093492523 H -30098.7668 eV +Total Mermin free energy: -1106.1172179929 H -30098.9809 eV +Force related energy: -1106.1172179929 H -30098.9809 eV + +Volume: 0.509198E+05 au^3 0.754554E+04 A^3 +Pressure: -0.145683E-06 au -0.428613E+07 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061172E+03 H energy change -1.3898555E-05 H +gradient norm 4.1431944E-03 H/a0 max. gradient 3.3724331E-04 H/a0 +step length 5.6532731E-02 a0 max. step 4.9150178E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 213 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061015E+04 0.00000000E+00 0.41851771E-02 + 2 -0.11061015E+04 0.27479434E-04 0.10725551E+00 + 3 -0.11060692E+04 0.32213959E-01 0.14439744E-01 + 4 -0.11061008E+04 -0.31601250E-01 0.68518620E-02 + 5 -0.11061014E+04 -0.56286742E-03 0.26939060E-01 + 6 -0.11061001E+04 0.13277100E-02 0.10825682E-02 + 7 -0.11061015E+04 -0.14291191E-02 0.68479927E-02 + 8 -0.11061014E+04 0.76312062E-04 0.22196847E-02 + 9 -0.11061015E+04 -0.63765478E-04 0.69848106E-02 + 10 -0.11061014E+04 0.49572520E-04 0.10499877E-02 + 11 -0.11061015E+04 -0.62837310E-04 0.92895006E-03 + 12 -0.11061015E+04 -0.57443435E-06 0.10525913E-02 + 13 -0.11061015E+04 -0.94258894E-07 0.42116866E-03 + 14 -0.11061015E+04 -0.13391946E-05 0.90626355E-03 + 15 -0.11061015E+04 0.12036678E-05 0.33643331E-03 + 16 -0.11061015E+04 -0.10191170E-05 0.10874251E-03 + 17 -0.11061015E+04 -0.33954711E-06 0.51944222E-03 + 18 -0.11061015E+04 0.54876250E-06 0.36421428E-03 + 19 -0.11061015E+04 -0.36648112E-06 0.10871444E-03 + 20 -0.11061015E+04 -0.19394133E-06 0.88450060E-04 + 21 -0.11061015E+04 -0.13100589E-07 0.14756203E-03 + 22 -0.11061015E+04 0.24683231E-07 0.16281204E-04 + 23 -0.11061015E+04 -0.26272119E-07 0.13543215E-04 + 24 -0.11061015E+04 -0.10527401E-09 0.77592943E-05 + +Total Energy: -1106.1015075091 H -30098.5534 eV +Extrapolated to 0K: -1106.1093762034 H -30098.7675 eV +Total Mermin free energy: -1106.1172448977 H -30098.9817 eV +Force related energy: -1106.1172448977 H -30098.9817 eV + +Volume: 0.509205E+05 au^3 0.754564E+04 A^3 +Pressure: -0.209084E-06 au -0.615147E+07 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061172E+03 H energy change -2.6904860E-05 H +gradient norm 4.1073045E-03 H/a0 max. gradient 4.5325936E-04 H/a0 +step length 3.7717022E-02 a0 max. step 3.5164850E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 214 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061015E+04 0.00000000E+00 0.48996202E-02 + 2 -0.11061014E+04 0.68194455E-04 0.13023920E+00 + 3 -0.11060475E+04 0.53911352E-01 0.30762213E-02 + 4 -0.11061015E+04 -0.53978562E-01 0.42100410E-01 + 5 -0.11060995E+04 0.20065483E-02 0.93772642E-02 + 6 -0.11061014E+04 -0.19177784E-02 0.12140716E-01 + 7 -0.11061014E+04 0.50776870E-04 0.32620470E-01 + 8 -0.11060989E+04 0.24520090E-02 0.11782704E-02 + 9 -0.11061015E+04 -0.25990182E-02 0.95839698E-02 + 10 -0.11061014E+04 0.11643747E-03 0.51035515E-03 + 11 -0.11061015E+04 -0.11830243E-03 0.26247758E-02 + 12 -0.11061015E+04 0.11573821E-04 0.39129696E-03 + 13 -0.11061015E+04 -0.11785511E-04 0.18885145E-02 + 14 -0.11061015E+04 0.58895073E-05 0.25675556E-02 + 15 -0.11061015E+04 0.25978338E-05 0.17487625E-03 + 16 -0.11061015E+04 -0.85650031E-05 0.28676026E-03 + 17 -0.11061015E+04 0.24613200E-08 0.32854665E-03 + 18 -0.11061015E+04 0.34872073E-07 0.82174285E-03 + 19 -0.11061015E+04 0.99301428E-06 0.80328161E-04 + 20 -0.11061015E+04 -0.11301843E-05 0.11166117E-03 + 21 -0.11061015E+04 0.11751354E-07 0.26286988E-03 + 22 -0.11061015E+04 0.52182259E-07 0.17098666E-04 + 23 -0.11061015E+04 -0.67581823E-07 0.19987217E-04 + 24 -0.11061015E+04 -0.90949470E-09 0.75899459E-05 + +Total Energy: -1106.1015162473 H -30098.5537 eV +Extrapolated to 0K: -1106.1093849563 H -30098.7678 eV +Total Mermin free energy: -1106.1172536654 H -30098.9819 eV +Force related energy: -1106.1172536654 H -30098.9819 eV + +Volume: 0.509270E+05 au^3 0.754660E+04 A^3 +Pressure: -0.215255E-06 au -0.633303E+07 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061173E+03 H energy change -8.7676851E-06 H +gradient norm 4.1117294E-03 H/a0 max. gradient 5.4303912E-04 H/a0 +step length 7.0658583E-02 a0 max. step 6.8125003E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 215 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061015E+04 0.00000000E+00 0.53709768E-02 + 2 -0.11061014E+04 0.89764189E-04 0.14026361E+00 + 3 -0.11060410E+04 0.60426437E-01 0.65879029E-02 + 4 -0.11061014E+04 -0.60438565E-01 0.17779066E-01 + 5 -0.11061010E+04 0.46291481E-03 0.78609717E-02 + 6 -0.11061014E+04 -0.39246630E-03 0.43680897E-02 + 7 -0.11061015E+04 -0.95413734E-04 0.22036059E-01 + 8 -0.11061004E+04 0.10346113E-02 0.14017025E-02 + 9 -0.11061015E+04 -0.10832537E-02 0.79334394E-02 + 10 -0.11061014E+04 0.70177508E-04 0.32447113E-03 + 11 -0.11061015E+04 -0.71831422E-04 0.26401975E-02 + 12 -0.11061015E+04 0.16086570E-04 0.94465882E-03 + 13 -0.11061015E+04 -0.14470223E-04 0.58646944E-03 + 14 -0.11061015E+04 -0.91630613E-06 0.18591924E-02 + 15 -0.11061015E+04 0.51959662E-05 0.17441693E-03 + 16 -0.11061015E+04 -0.60403370E-05 0.80220717E-04 + 17 -0.11061015E+04 -0.75963499E-07 0.80352330E-03 + 18 -0.11061015E+04 0.10177212E-05 0.16167337E-03 + 19 -0.11061015E+04 -0.10056694E-05 0.25102397E-03 + 20 -0.11061015E+04 0.31864602E-07 0.57980363E-04 + 21 -0.11061015E+04 -0.51693405E-07 0.38719844E-04 + 22 -0.11061015E+04 -0.70681381E-08 0.11889765E-03 + 23 -0.11061015E+04 0.14681973E-07 0.99532444E-05 + +Total Energy: -1106.1015141127 H -30098.5536 eV +Extrapolated to 0K: -1106.1093828045 H -30098.7677 eV +Total Mermin free energy: -1106.1172514962 H -30098.9818 eV +Force related energy: -1106.1172514962 H -30098.9818 eV + +Volume: 0.509350E+05 au^3 0.754779E+04 A^3 +Pressure: -0.117144E-06 au -0.344649E+07 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061173E+03 H energy change 2.1692174E-06 H +gradient norm 3.9681497E-03 H/a0 max. gradient 3.7695600E-04 H/a0 +step length 6.5410607E-02 a0 max. step 5.7840466E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 216 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061015E+04 0.00000000E+00 0.56799281E-02 + 2 -0.11061014E+04 0.12181658E-03 0.14894073E+00 + 3 -0.11060277E+04 0.73695030E-01 0.15164410E-01 + 4 -0.11061009E+04 -0.73206608E-01 0.87003878E-02 + 5 -0.11061013E+04 -0.41906622E-03 0.12719373E-01 + 6 -0.11061012E+04 0.16126496E-03 0.36780738E-02 + 7 -0.11061015E+04 -0.31642173E-03 0.17722880E-01 + 8 -0.11061006E+04 0.83214496E-03 0.30395817E-02 + 9 -0.11061015E+04 -0.85303654E-03 0.37216581E-02 + 10 -0.11061015E+04 0.22207482E-04 0.92118587E-03 + 11 -0.11061015E+04 -0.29210577E-04 0.16316867E-02 + 12 -0.11061015E+04 0.31296811E-05 0.11017085E-02 + 13 -0.11061015E+04 -0.20932589E-05 0.47967341E-03 + 14 -0.11061015E+04 -0.18014657E-05 0.19086592E-02 + 15 -0.11061015E+04 0.81797027E-05 0.16244164E-03 + 16 -0.11061015E+04 -0.85549282E-05 0.16043651E-03 + 17 -0.11061015E+04 0.18949322E-08 0.30689393E-03 + 18 -0.11061015E+04 0.15755836E-06 0.17338641E-03 + 19 -0.11061015E+04 -0.16093099E-06 0.16303017E-03 + 20 -0.11061015E+04 -0.89735295E-08 0.74784089E-04 + 21 -0.11061015E+04 -0.15720616E-07 0.25018311E-03 + 22 -0.11061015E+04 0.57679244E-07 0.22224908E-04 + 23 -0.11061015E+04 -0.74807303E-07 0.13070444E-04 + 24 -0.11061015E+04 -0.15149908E-08 0.39030490E-05 + +Total Energy: -1106.1015071763 H -30098.5534 eV +Extrapolated to 0K: -1106.1093759024 H -30098.7675 eV +Total Mermin free energy: -1106.1172446286 H -30098.9816 eV +Force related energy: -1106.1172446286 H -30098.9816 eV + +Volume: 0.509449E+05 au^3 0.754926E+04 A^3 +Pressure: -0.359822E-07 au -0.105863E+07 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061172E+03 H energy change 6.8676093E-06 H +gradient norm 3.8467868E-03 H/a0 max. gradient 3.2562067E-04 H/a0 +step length 7.1219813E-02 a0 max. step 5.8924688E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 217 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061015E+04 0.00000000E+00 0.48062242E-02 + 2 -0.11061014E+04 0.73868001E-04 0.12779337E+00 + 3 -0.11060513E+04 0.50085957E-01 0.13675396E-01 + 4 -0.11061011E+04 -0.49705964E-01 0.79102569E-02 + 5 -0.11061014E+04 -0.29899114E-03 0.14993210E-01 + 6 -0.11061009E+04 0.41419609E-03 0.22201874E-02 + 7 -0.11061015E+04 -0.56235809E-03 0.10492624E-01 + 8 -0.11061012E+04 0.26907676E-03 0.22459425E-02 + 9 -0.11061015E+04 -0.27197270E-03 0.52550504E-02 + 10 -0.11061015E+04 0.41934102E-04 0.44662548E-03 + 11 -0.11061015E+04 -0.48707132E-04 0.30013068E-02 + 12 -0.11061015E+04 0.12630449E-04 0.11515520E-02 + 13 -0.11061015E+04 -0.10777099E-04 0.70622879E-03 + 14 -0.11061015E+04 -0.19624779E-05 0.41016057E-02 + 15 -0.11061015E+04 0.32132256E-04 0.27145681E-03 + 16 -0.11061015E+04 -0.32401181E-04 0.10095622E-03 + 17 -0.11061015E+04 -0.10478198E-06 0.10284831E-02 + 18 -0.11061015E+04 0.91994229E-06 0.16758770E-03 + 19 -0.11061015E+04 -0.87967942E-06 0.22223945E-03 + 20 -0.11061015E+04 0.21525238E-07 0.10160880E-03 + 21 -0.11061015E+04 -0.53704525E-07 0.22592665E-03 + 22 -0.11061015E+04 0.62163508E-07 0.27188565E-04 + 23 -0.11061015E+04 -0.83626901E-07 0.18976352E-04 + 24 -0.11061015E+04 0.17053026E-10 0.62013588E-05 + +Total Energy: -1106.1015106312 H -30098.5535 eV +Extrapolated to 0K: -1106.1093793713 H -30098.7676 eV +Total Mermin free energy: -1106.1172481114 H -30098.9817 eV +Force related energy: -1106.1172481114 H -30098.9817 eV + +Volume: 0.509518E+05 au^3 0.755028E+04 A^3 +Pressure: 0.305184E-07 au 0.897881E+06 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061172E+03 H energy change -3.4828061E-06 H +gradient norm 4.0381732E-03 H/a0 max. gradient 5.4376740E-04 H/a0 +step length 4.3890673E-02 a0 max. step 3.3319649E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 218 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061015E+04 0.00000000E+00 0.81038632E-02 + 2 -0.11061013E+04 0.17382945E-03 0.20476570E+00 + 3 -0.11059892E+04 0.11212413E+00 0.14735128E-01 + 4 -0.11061011E+04 -0.11190072E+00 0.14044298E-01 + 5 -0.11061010E+04 0.96949459E-04 0.29157424E-01 + 6 -0.11061002E+04 0.80296577E-03 0.12855006E-02 + 7 -0.11061015E+04 -0.12950795E-02 0.27500049E-01 + 8 -0.11060996E+04 0.18941707E-02 0.10382995E-02 + 9 -0.11061015E+04 -0.18949216E-02 0.11211183E-01 + 10 -0.11061014E+04 0.10512567E-03 0.67613058E-03 + 11 -0.11061015E+04 -0.10671856E-03 0.32312186E-02 + 12 -0.11061015E+04 0.25773290E-04 0.16302608E-02 + 13 -0.11061015E+04 -0.19813709E-04 0.81267457E-03 + 14 -0.11061015E+04 -0.57124066E-05 0.28845700E-02 + 15 -0.11061015E+04 0.95498435E-05 0.27609347E-03 + 16 -0.11061015E+04 -0.10313030E-04 0.13012589E-03 + 17 -0.11061015E+04 -0.65669383E-07 0.92430997E-03 + 18 -0.11061015E+04 0.13780871E-05 0.11809537E-03 + 19 -0.11061015E+04 -0.13685055E-05 0.49837269E-03 + 20 -0.11061015E+04 0.24008705E-06 0.74783377E-04 + 21 -0.11061015E+04 -0.25658392E-06 0.64626303E-03 + 22 -0.11061015E+04 0.42842430E-06 0.22965019E-04 + 23 -0.11061015E+04 -0.44648414E-06 0.30027618E-04 + 24 -0.11061015E+04 0.13014869E-08 0.17079517E-04 + 25 -0.11061015E+04 0.14015313E-08 0.82202547E-05 + +Total Energy: -1106.1015115086 H -30098.5535 eV +Extrapolated to 0K: -1106.1093803096 H -30098.7676 eV +Total Mermin free energy: -1106.1172491105 H -30098.9818 eV +Force related energy: -1106.1172491105 H -30098.9818 eV + +Volume: 0.509599E+05 au^3 0.755148E+04 A^3 +Pressure: -0.478388E-07 au -0.140747E+07 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061172E+03 H energy change -9.9914564E-07 H +gradient norm 4.3007884E-03 H/a0 max. gradient 6.9994365E-04 H/a0 +step length 5.1305388E-02 a0 max. step 3.5568060E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 219 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061015E+04 0.00000000E+00 0.61060520E-02 + 2 -0.11061014E+04 0.86639258E-04 0.15804238E+00 + 3 -0.11060370E+04 0.64416065E-01 0.80823663E-02 + 4 -0.11061014E+04 -0.64358680E-01 0.15896986E-01 + 5 -0.11061010E+04 0.38281087E-03 0.10174577E-01 + 6 -0.11061014E+04 -0.41091857E-03 0.51006999E-02 + 7 -0.11061015E+04 -0.91738311E-04 0.14341957E-01 + 8 -0.11061011E+04 0.36006250E-03 0.20328827E-02 + 9 -0.11061015E+04 -0.38643440E-03 0.67754566E-02 + 10 -0.11061014E+04 0.64885576E-04 0.91552931E-03 + 11 -0.11061015E+04 -0.69548476E-04 0.15387054E-02 + 12 -0.11061015E+04 0.27122353E-05 0.34022706E-03 + 13 -0.11061015E+04 -0.46788457E-05 0.22345753E-02 + 14 -0.11061015E+04 0.94672616E-05 0.16837735E-02 + 15 -0.11061015E+04 -0.45389970E-05 0.48636216E-03 + 16 -0.11061015E+04 -0.48293284E-05 0.93877562E-04 + 17 -0.11061015E+04 -0.20962216E-06 0.76107678E-03 + 18 -0.11061015E+04 0.12305438E-05 0.13871035E-03 + 19 -0.11061015E+04 -0.12030430E-05 0.60613300E-03 + 20 -0.11061015E+04 0.86081786E-06 0.58766997E-04 + 21 -0.11061015E+04 -0.88640377E-06 0.49431687E-03 + 22 -0.11061015E+04 0.26266002E-06 0.59134596E-04 + 23 -0.11061015E+04 -0.27227111E-06 0.25464628E-04 + 24 -0.11061015E+04 -0.28476279E-08 0.63078457E-05 + +Total Energy: -1106.1015204508 H -30098.5538 eV +Extrapolated to 0K: -1106.1093892982 H -30098.7679 eV +Total Mermin free energy: -1106.1172581456 H -30098.9820 eV +Force related energy: -1106.1172581456 H -30098.9820 eV + +Volume: 0.509654E+05 au^3 0.755230E+04 A^3 +Pressure: -0.205201E-06 au -0.603722E+07 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061173E+03 H energy change -9.0350461E-06 H +gradient norm 4.1464715E-03 H/a0 max. gradient 5.1672257E-04 H/a0 +step length 4.4502783E-02 a0 max. step 3.3540672E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 220 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061015E+04 0.00000000E+00 0.10869486E-01 + 2 -0.11061012E+04 0.28409425E-03 0.26278926E+00 + 3 -0.11059204E+04 0.18083143E+00 0.14896753E-01 + 4 -0.11061010E+04 -0.18059867E+00 0.18721882E-01 + 5 -0.11061007E+04 0.26165482E-03 0.79438003E-02 + 6 -0.11061014E+04 -0.70802466E-03 0.71081950E-02 + 7 -0.11061015E+04 -0.13015326E-05 0.35303425E-01 + 8 -0.11060990E+04 0.24381340E-02 0.17118849E-02 + 9 -0.11061015E+04 -0.25195343E-02 0.12385933E-01 + 10 -0.11061014E+04 0.12611411E-03 0.30533826E-02 + 11 -0.11061015E+04 -0.11632070E-03 0.67901765E-03 + 12 -0.11061015E+04 -0.11945852E-04 0.47661031E-02 + 13 -0.11061015E+04 0.55228412E-04 0.23548444E-03 + 14 -0.11061015E+04 -0.55828656E-04 0.80401619E-03 + 15 -0.11061015E+04 0.67149040E-06 0.39712048E-03 + 16 -0.11061015E+04 -0.54047518E-06 0.98715911E-03 + 17 -0.11061015E+04 0.19570673E-05 0.16878910E-03 + 18 -0.11061015E+04 -0.21717822E-05 0.11850066E-02 + 19 -0.11061015E+04 0.11560730E-05 0.14157956E-03 + 20 -0.11061015E+04 -0.11491456E-05 0.13964515E-03 + 21 -0.11061015E+04 -0.14758825E-08 0.48296768E-03 + 22 -0.11061015E+04 0.42549118E-06 0.10135098E-03 + 23 -0.11061015E+04 -0.44606122E-06 0.12376900E-03 + 24 -0.11061015E+04 0.12420969E-07 0.38315033E-04 + 25 -0.11061015E+04 -0.27337592E-07 0.57046554E-05 + +Total Energy: -1106.1015355405 H -30098.5542 eV +Extrapolated to 0K: -1106.1094044987 H -30098.7683 eV +Total Mermin free energy: -1106.1172734569 H -30098.9824 eV +Force related energy: -1106.1172734569 H -30098.9824 eV + +Volume: 0.509697E+05 au^3 0.755292E+04 A^3 +Pressure: -0.375513E-06 au -0.110480E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061173E+03 H energy change -1.5311334E-05 H +gradient norm 4.0301320E-03 H/a0 max. gradient 4.2140612E-04 H/a0 +step length 6.1139870E-02 a0 max. step 4.3582052E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 221 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061015E+04 0.00000000E+00 0.99974295E-02 + 2 -0.11061013E+04 0.23717712E-03 0.24489011E+00 + 3 -0.11059393E+04 0.16199729E+00 0.13919910E-01 + 4 -0.11061012E+04 -0.16185125E+00 0.18510606E-01 + 5 -0.11061008E+04 0.39661224E-03 0.23151500E-01 + 6 -0.11061008E+04 -0.23074834E-04 0.38092952E-02 + 7 -0.11061015E+04 -0.76158948E-03 0.26900341E-01 + 8 -0.11060994E+04 0.21108317E-02 0.16369577E-02 + 9 -0.11061016E+04 -0.21247709E-02 0.93482343E-02 + 10 -0.11061014E+04 0.11366598E-03 0.27282916E-02 + 11 -0.11061015E+04 -0.10739555E-03 0.76188289E-03 + 12 -0.11061016E+04 -0.10194640E-04 0.14320696E-02 + 13 -0.11061016E+04 0.67265264E-05 0.66578639E-03 + 14 -0.11061016E+04 -0.67287151E-05 0.21872209E-02 + 15 -0.11061015E+04 0.90454016E-05 0.12135145E-03 + 16 -0.11061016E+04 -0.97707659E-05 0.32949287E-03 + 17 -0.11061016E+04 0.17229377E-06 0.27822735E-03 + 18 -0.11061016E+04 -0.54225211E-07 0.90907752E-03 + 19 -0.11061016E+04 0.10449671E-05 0.89487429E-04 + 20 -0.11061016E+04 -0.11507564E-05 0.10605660E-03 + 21 -0.11061016E+04 0.49374194E-08 0.44456644E-03 + 22 -0.11061016E+04 0.29182229E-06 0.17382845E-04 + 23 -0.11061016E+04 -0.31158493E-06 0.56463660E-04 + 24 -0.11061016E+04 0.59583272E-08 0.45431091E-04 + 25 -0.11061016E+04 -0.22751010E-08 0.13228335E-04 + 26 -0.11061016E+04 -0.25181635E-08 0.37662215E-05 + +Total Energy: -1106.1015589702 H -30098.5548 eV +Extrapolated to 0K: -1106.1094280520 H -30098.7689 eV +Total Mermin free energy: -1106.1172971338 H -30098.9831 eV +Force related energy: -1106.1172971338 H -30098.9831 eV + +Volume: 0.509717E+05 au^3 0.755323E+04 A^3 +Pressure: -0.473035E-06 au -0.139172E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061173E+03 H energy change -2.3676858E-05 H +gradient norm 4.1487236E-03 H/a0 max. gradient 5.0848544E-04 H/a0 +step length 7.0400677E-02 a0 max. step 5.2196645E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 222 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061016E+04 0.00000000E+00 0.13048798E-01 + 2 -0.11061012E+04 0.39349777E-03 0.29990315E+00 + 3 -0.11058718E+04 0.22933360E+00 0.29946477E-01 + 4 -0.11060994E+04 -0.22756688E+00 0.12730177E-01 + 5 -0.11061012E+04 -0.17911995E-02 0.47662672E-01 + 6 -0.11060981E+04 0.31147951E-02 0.32962292E-02 + 7 -0.11061016E+04 -0.34891703E-02 0.43403619E-01 + 8 -0.11060970E+04 0.45374966E-02 0.17115353E-02 + 9 -0.11061016E+04 -0.45558740E-02 0.16604483E-01 + 10 -0.11061012E+04 0.38084761E-03 0.34673825E-02 + 11 -0.11061016E+04 -0.36632451E-03 0.91446497E-03 + 12 -0.11061016E+04 -0.17425099E-04 0.20775040E-02 + 13 -0.11061016E+04 0.42661484E-05 0.90777501E-03 + 14 -0.11061016E+04 -0.38399428E-05 0.26801116E-02 + 15 -0.11061016E+04 0.92953687E-05 0.22803033E-03 + 16 -0.11061016E+04 -0.10925390E-04 0.61372395E-03 + 17 -0.11061016E+04 0.49516370E-06 0.43120273E-03 + 18 -0.11061016E+04 -0.29599119E-06 0.68537684E-03 + 19 -0.11061016E+04 0.63681750E-06 0.39136417E-03 + 20 -0.11061016E+04 -0.69699718E-06 0.41037545E-03 + 21 -0.11061016E+04 -0.12878445E-07 0.38030303E-03 + 22 -0.11061016E+04 -0.94089501E-08 0.20532467E-03 + 23 -0.11061016E+04 -0.12986197E-06 0.64581392E-04 + 24 -0.11061016E+04 -0.73703859E-07 0.10104337E-04 + 25 -0.11061016E+04 -0.11576731E-07 0.62194670E-05 + +Total Energy: -1106.1015869021 H -30098.5556 eV +Extrapolated to 0K: -1106.1094561376 H -30098.7697 eV +Total Mermin free energy: -1106.1173253730 H -30098.9838 eV +Force related energy: -1106.1173253730 H -30098.9838 eV + +Volume: 0.509732E+05 au^3 0.755344E+04 A^3 +Pressure: -0.467618E-06 au -0.137578E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061173E+03 H energy change -2.8239226E-05 H +gradient norm 4.4102102E-03 H/a0 max. gradient 7.7769234E-04 H/a0 +step length 9.6478922E-02 a0 max. step 8.0205805E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 223 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061016E+04 0.00000000E+00 0.12870794E-01 + 2 -0.11061012E+04 0.37088847E-03 0.29234179E+00 + 3 -0.11058943E+04 0.20689827E+00 0.37730015E-01 + 4 -0.11060978E+04 -0.20352680E+00 0.10863706E-01 + 5 -0.11061014E+04 -0.35060807E-02 0.48809067E-01 + 6 -0.11060977E+04 0.36595180E-02 0.29209866E-02 + 7 -0.11061016E+04 -0.39097820E-02 0.35531146E-01 + 8 -0.11060990E+04 0.26090906E-02 0.28731644E-02 + 9 -0.11061016E+04 -0.26113872E-02 0.14710034E-01 + 10 -0.11061014E+04 0.24110627E-03 0.24044468E-02 + 11 -0.11061016E+04 -0.24649462E-03 0.10731278E-02 + 12 -0.11061016E+04 -0.61703024E-05 0.34091486E-02 + 13 -0.11061016E+04 0.12706322E-04 0.11553246E-02 + 14 -0.11061016E+04 -0.13783896E-04 0.24566667E-02 + 15 -0.11061016E+04 0.46983810E-05 0.21751803E-03 + 16 -0.11061016E+04 -0.69034329E-05 0.41261129E-03 + 17 -0.11061016E+04 0.17601064E-06 0.65131943E-03 + 18 -0.11061016E+04 0.14417787E-06 0.98978042E-03 + 19 -0.11061016E+04 0.11378715E-05 0.28142337E-03 + 20 -0.11061016E+04 -0.14091875E-05 0.37756277E-03 + 21 -0.11061016E+04 0.61132369E-07 0.56446956E-03 + 22 -0.11061016E+04 0.14019747E-06 0.24626366E-03 + 23 -0.11061016E+04 -0.23125449E-06 0.10007253E-03 + 24 -0.11061016E+04 -0.10056101E-06 0.11101410E-04 + 25 -0.11061016E+04 -0.26055659E-07 0.57116179E-05 + +Total Energy: -1106.1016181272 H -30098.5564 eV +Extrapolated to 0K: -1106.1094874759 H -30098.7706 eV +Total Mermin free energy: -1106.1173568246 H -30098.9847 eV +Force related energy: -1106.1173568246 H -30098.9847 eV + +Volume: 0.509733E+05 au^3 0.755346E+04 A^3 +Pressure: -0.311643E-06 au -0.916885E+07 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061174E+03 H energy change -3.1451573E-05 H +gradient norm 4.2370207E-03 H/a0 max. gradient 6.5787396E-04 H/a0 +step length 9.7997529E-02 a0 max. step 7.7810041E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 224 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061016E+04 0.00000000E+00 0.11496260E-01 + 2 -0.11061013E+04 0.30716474E-03 0.26228972E+00 + 3 -0.11059400E+04 0.16134138E+00 0.39333874E-01 + 4 -0.11060972E+04 -0.15727891E+00 0.10062388E-01 + 5 -0.11061014E+04 -0.41740684E-02 0.44823578E-01 + 6 -0.11060982E+04 0.32012397E-02 0.24721476E-02 + 7 -0.11061016E+04 -0.34063312E-02 0.35724070E-01 + 8 -0.11060991E+04 0.25373175E-02 0.36511064E-02 + 9 -0.11061016E+04 -0.25240779E-02 0.10652473E-01 + 10 -0.11061015E+04 0.15120443E-03 0.95786989E-02 + 11 -0.11061015E+04 -0.85079756E-04 0.76780647E-03 + 12 -0.11061016E+04 -0.90378823E-04 0.24541112E-02 + 13 -0.11061016E+04 0.72117157E-05 0.82024117E-03 + 14 -0.11061016E+04 -0.63970263E-05 0.36175402E-02 + 15 -0.11061016E+04 0.29978313E-04 0.22398522E-03 + 16 -0.11061016E+04 -0.31224556E-04 0.20243318E-02 + 17 -0.11061016E+04 0.11122689E-04 0.18398475E-03 + 18 -0.11061016E+04 -0.11102122E-04 0.46459709E-03 + 19 -0.11061016E+04 0.27473629E-06 0.12025800E-03 + 20 -0.11061016E+04 -0.34285995E-06 0.13422822E-03 + 21 -0.11061016E+04 0.36109213E-08 0.38259262E-03 + 22 -0.11061016E+04 0.21983601E-06 0.14529688E-03 + 23 -0.11061016E+04 -0.20130778E-06 0.12776639E-03 + 24 -0.11061016E+04 -0.35640824E-08 0.43311570E-04 + 25 -0.11061016E+04 -0.38687176E-07 0.15632200E-04 + 26 -0.11061016E+04 0.35424819E-09 0.47630997E-05 + +Total Energy: -1106.1016391708 H -30098.5570 eV +Extrapolated to 0K: -1106.1095086106 H -30098.7711 eV +Total Mermin free energy: -1106.1173780503 H -30098.9853 eV +Force related energy: -1106.1173780503 H -30098.9853 eV + +Volume: 0.509749E+05 au^3 0.755370E+04 A^3 +Pressure: -0.118553E-06 au -0.348794E+07 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061174E+03 H energy change -2.1225763E-05 H +gradient norm 3.7101030E-03 H/a0 max. gradient 3.9344958E-04 H/a0 +step length 9.1893165E-02 a0 max. step 6.9440912E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 225 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061016E+04 0.00000000E+00 0.64241080E-02 + 2 -0.11061016E+04 0.38363756E-04 0.12172337E+00 + 3 -0.11060776E+04 0.24025171E-01 0.18184054E-01 + 4 -0.11061008E+04 -0.23248984E-01 0.67300966E-02 + 5 -0.11061016E+04 -0.73310405E-03 0.22120273E-01 + 6 -0.11061006E+04 0.99387771E-03 0.70204453E-03 + 7 -0.11061017E+04 -0.10967037E-02 0.22904267E-01 + 8 -0.11061007E+04 0.91211817E-03 0.43187795E-02 + 9 -0.11061016E+04 -0.88399551E-03 0.33991779E-02 + 10 -0.11061016E+04 -0.15882500E-04 0.81554168E-02 + 11 -0.11061016E+04 0.63579635E-04 0.42251217E-03 + 12 -0.11061017E+04 -0.76355680E-04 0.33125841E-02 + 13 -0.11061016E+04 0.14013960E-04 0.29068769E-03 + 14 -0.11061017E+04 -0.14257099E-04 0.32468320E-02 + 15 -0.11061016E+04 0.30508369E-04 0.24276307E-03 + 16 -0.11061017E+04 -0.30531265E-04 0.14298566E-02 + 17 -0.11061017E+04 0.42469137E-05 0.14910388E-03 + 18 -0.11061017E+04 -0.43084824E-05 0.50034123E-03 + 19 -0.11061017E+04 0.24509109E-06 0.79829742E-04 + 20 -0.11061017E+04 -0.27908709E-06 0.11614029E-03 + 21 -0.11061017E+04 0.10789108E-07 0.21528308E-03 + 22 -0.11061017E+04 0.30920091E-07 0.25053065E-04 + 23 -0.11061017E+04 -0.55661076E-07 0.23612205E-04 + 24 -0.11061017E+04 0.48339643E-09 0.63621103E-05 + +Total Energy: -1106.1016614606 H -30098.5576 eV +Extrapolated to 0K: -1106.1095309209 H -30098.7717 eV +Total Mermin free energy: -1106.1174003812 H -30098.9859 eV +Force related energy: -1106.1174003812 H -30098.9859 eV + +Volume: 0.509749E+05 au^3 0.755370E+04 A^3 +Pressure: 0.964653E-07 au 0.283811E+07 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061174E+03 H energy change -2.2330913E-05 H +gradient norm 3.6106652E-03 H/a0 max. gradient 4.8393211E-04 H/a0 +step length 2.9774017E-02 a0 max. step 2.7001521E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 226 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061017E+04 0.00000000E+00 0.41837526E-02 + 2 -0.11061017E+04 0.18730816E-07 0.80093166E-01 + 3 -0.11060944E+04 0.73105536E-02 0.11088727E-01 + 4 -0.11061014E+04 -0.70812039E-02 0.66247357E-02 + 5 -0.11061016E+04 -0.12069675E-03 0.29657991E-01 + 6 -0.11061002E+04 0.13557978E-02 0.11633506E-02 + 7 -0.11061017E+04 -0.14833344E-02 0.12003344E-01 + 8 -0.11061012E+04 0.46248787E-03 0.35074056E-02 + 9 -0.11061017E+04 -0.45300319E-03 0.38135999E-02 + 10 -0.11061017E+04 -0.54959605E-06 0.27087582E-02 + 11 -0.11061017E+04 0.42238639E-05 0.56996243E-03 + 12 -0.11061017E+04 -0.14688459E-04 0.22623989E-02 + 13 -0.11061017E+04 0.69715736E-05 0.35165337E-03 + 14 -0.11061017E+04 -0.72837383E-05 0.17564827E-02 + 15 -0.11061017E+04 0.71950635E-05 0.25456812E-03 + 16 -0.11061017E+04 -0.73865015E-05 0.37622224E-03 + 17 -0.11061017E+04 0.19671552E-06 0.23289752E-03 + 18 -0.11061017E+04 -0.24476753E-06 0.47687974E-03 + 19 -0.11061017E+04 0.25705049E-06 0.86965868E-04 + 20 -0.11061017E+04 -0.32098410E-06 0.11483385E-03 + 21 -0.11061017E+04 -0.83946361E-09 0.13866314E-03 + 22 -0.11061017E+04 0.78105131E-08 0.21559435E-04 + 23 -0.11061017E+04 -0.29926696E-07 0.22879618E-04 + 24 -0.11061017E+04 0.16300419E-08 0.72047255E-05 + +Total Energy: -1106.1016824924 H -30098.5582 eV +Extrapolated to 0K: -1106.1095519900 H -30098.7723 eV +Total Mermin free energy: -1106.1174214876 H -30098.9865 eV +Force related energy: -1106.1174214876 H -30098.9865 eV + +Volume: 0.509756E+05 au^3 0.755381E+04 A^3 +Pressure: 0.100205E-06 au 0.294814E+07 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061174E+03 H energy change -2.1106409E-05 H +gradient norm 3.8178169E-03 H/a0 max. gradient 6.8523888E-04 H/a0 +step length 3.2113377E-02 a0 max. step 2.5200328E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 227 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061017E+04 0.00000000E+00 0.16786881E-02 + 2 -0.11061017E+04 -0.16207184E-05 0.38528742E-01 + 3 -0.11060976E+04 0.41266695E-02 0.47982259E-02 + 4 -0.11061017E+04 -0.41008254E-02 0.26517077E-01 + 5 -0.11061005E+04 0.11455647E-02 0.14735987E-01 + 6 -0.11061014E+04 -0.87880705E-03 0.26249746E-02 + 7 -0.11061017E+04 -0.29204952E-03 0.53746004E-02 + 8 -0.11061016E+04 0.37463247E-04 0.12891907E-02 + 9 -0.11061017E+04 -0.44196753E-04 0.76444066E-02 + 10 -0.11061016E+04 0.66567801E-04 0.14879206E-02 + 11 -0.11061017E+04 -0.66735428E-04 0.74065143E-03 + 12 -0.11061017E+04 -0.20211914E-05 0.26881948E-03 + 13 -0.11061017E+04 -0.94986467E-06 0.25179512E-02 + 14 -0.11061017E+04 0.13656783E-04 0.60326672E-03 + 15 -0.11061017E+04 -0.13381162E-04 0.60535202E-03 + 16 -0.11061017E+04 0.52722044E-07 0.19532358E-03 + 17 -0.11061017E+04 -0.39216525E-06 0.34829121E-03 + 18 -0.11061017E+04 0.21529627E-06 0.33096433E-03 + 19 -0.11061017E+04 -0.16694662E-06 0.16370511E-03 + 20 -0.11061017E+04 -0.53776603E-07 0.50771368E-04 + 21 -0.11061017E+04 -0.50615199E-07 0.61223586E-04 + 22 -0.11061017E+04 -0.64408141E-08 0.12169229E-03 + 23 -0.11061017E+04 0.25268719E-07 0.22510504E-04 + 24 -0.11061017E+04 -0.26061343E-07 0.44298818E-05 + +Total Energy: -1106.1016935611 H -30098.5585 eV +Extrapolated to 0K: -1106.1095630807 H -30098.7726 eV +Total Mermin free energy: -1106.1174326002 H -30098.9868 eV +Force related energy: -1106.1174326002 H -30098.9868 eV + +Volume: 0.509792E+05 au^3 0.755434E+04 A^3 +Pressure: 0.282252E-07 au 0.830415E+06 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061174E+03 H energy change -1.1112541E-05 H +gradient norm 4.0008320E-03 H/a0 max. gradient 7.4986507E-04 H/a0 +step length 4.3980655E-02 a0 max. step 3.9350369E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 228 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061017E+04 0.00000000E+00 0.63249781E-02 + 2 -0.11061016E+04 0.82288513E-04 0.14512592E+00 + 3 -0.11060552E+04 0.46381721E-01 0.19392408E-01 + 4 -0.11061009E+04 -0.45637306E-01 0.12027472E-01 + 5 -0.11061014E+04 -0.54834086E-03 0.27879464E-01 + 6 -0.11061005E+04 0.88551046E-03 0.16723225E-02 + 7 -0.11061017E+04 -0.11687871E-02 0.11038040E-01 + 8 -0.11061015E+04 0.22900427E-03 0.24913714E-02 + 9 -0.11061017E+04 -0.21983003E-03 0.78336137E-02 + 10 -0.11061016E+04 0.12612938E-03 0.44691466E-02 + 11 -0.11061017E+04 -0.12149956E-03 0.77962892E-03 + 12 -0.11061017E+04 -0.18356867E-04 0.36748264E-03 + 13 -0.11061017E+04 -0.92684900E-06 0.23283620E-02 + 14 -0.11061017E+04 0.71556988E-05 0.12192027E-02 + 15 -0.11061017E+04 -0.31509887E-05 0.59308735E-03 + 16 -0.11061017E+04 -0.35351056E-05 0.49344404E-03 + 17 -0.11061017E+04 -0.26404109E-06 0.38947822E-03 + 18 -0.11061017E+04 -0.16031527E-06 0.90379347E-04 + 19 -0.11061017E+04 -0.20922448E-06 0.72834468E-03 + 20 -0.11061017E+04 0.94800225E-06 0.83686182E-04 + 21 -0.11061017E+04 -0.95160567E-06 0.16086009E-03 + 22 -0.11061017E+04 0.22750328E-07 0.10823323E-03 + 23 -0.11061017E+04 -0.34502591E-07 0.39793360E-04 + 24 -0.11061017E+04 -0.48084985E-08 0.59065957E-05 + +Total Energy: -1106.1017041426 H -30098.5588 eV +Extrapolated to 0K: -1106.1095737445 H -30098.7729 eV +Total Mermin free energy: -1106.1174433464 H -30098.9871 eV +Force related energy: -1106.1174433464 H -30098.9871 eV + +Volume: 0.509843E+05 au^3 0.755509E+04 A^3 +Pressure: -0.884807E-07 au -0.260319E+07 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061174E+03 H energy change -1.0746240E-05 H +gradient norm 3.8999695E-03 H/a0 max. gradient 5.1722183E-04 H/a0 +step length 6.6359065E-02 a0 max. step 4.9263002E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 229 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061017E+04 0.00000000E+00 0.93199147E-02 + 2 -0.11061015E+04 0.16727328E-03 0.20882524E+00 + 3 -0.11060144E+04 0.87099892E-01 0.25343680E-01 + 4 -0.11061003E+04 -0.85874890E-01 0.12484354E-01 + 5 -0.11061014E+04 -0.10749371E-02 0.12940479E-01 + 6 -0.11061015E+04 -0.15039689E-03 0.41120034E-02 + 7 -0.11061017E+04 -0.14916037E-03 0.33457385E-01 + 8 -0.11060991E+04 0.25601810E-02 0.49420254E-02 + 9 -0.11061017E+04 -0.25341306E-02 0.27438528E-02 + 10 -0.11061017E+04 -0.29992495E-04 0.52957736E-02 + 11 -0.11061017E+04 0.28127521E-04 0.63706459E-03 + 12 -0.11061017E+04 -0.45582604E-04 0.22278008E-02 + 13 -0.11061017E+04 0.10976594E-04 0.51191557E-03 + 14 -0.11061017E+04 -0.10956808E-04 0.12922112E-02 + 15 -0.11061017E+04 0.23680543E-05 0.52610507E-03 + 16 -0.11061017E+04 -0.24709407E-05 0.20112291E-02 + 17 -0.11061017E+04 0.38244275E-05 0.16238613E-03 + 18 -0.11061017E+04 -0.41734027E-05 0.67153930E-03 + 19 -0.11061017E+04 0.66090342E-06 0.94681789E-04 + 20 -0.11061017E+04 -0.71097202E-06 0.67258987E-04 + 21 -0.11061017E+04 -0.55945293E-08 0.44771615E-03 + 22 -0.11061017E+04 0.30505817E-06 0.59325794E-04 + 23 -0.11061017E+04 -0.30769820E-06 0.30517588E-04 + 24 -0.11061017E+04 -0.41218300E-08 0.62967321E-05 + +Total Energy: -1106.1017082547 H -30098.5589 eV +Extrapolated to 0K: -1106.1095779597 H -30098.7730 eV +Total Mermin free energy: -1106.1174476648 H -30098.9872 eV +Force related energy: -1106.1174476648 H -30098.9872 eV + +Volume: 0.509901E+05 au^3 0.755596E+04 A^3 +Pressure: -0.144466E-06 au -0.425035E+07 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061174E+03 H energy change -4.3183702E-06 H +gradient norm 3.6984643E-03 H/a0 max. gradient 3.9409081E-04 H/a0 +step length 7.7360141E-02 a0 max. step 5.3488359E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 230 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061017E+04 0.00000000E+00 0.87405433E-02 + 2 -0.11061015E+04 0.16069282E-03 0.19729971E+00 + 3 -0.11060207E+04 0.80892652E-01 0.26267133E-01 + 4 -0.11060998E+04 -0.79116740E-01 0.10928463E-01 + 5 -0.11061015E+04 -0.16961054E-02 0.35532267E-01 + 6 -0.11060997E+04 0.17658036E-02 0.16065436E-02 + 7 -0.11061017E+04 -0.20058038E-02 0.34315258E-01 + 8 -0.11060996E+04 0.21015250E-02 0.69144862E-02 + 9 -0.11061016E+04 -0.20203944E-02 0.47280555E-02 + 10 -0.11061017E+04 -0.51196246E-04 0.11352592E-01 + 11 -0.11061016E+04 0.10144507E-03 0.35180927E-03 + 12 -0.11061017E+04 -0.13489025E-03 0.27425258E-02 + 13 -0.11061017E+04 0.95691055E-05 0.56898593E-03 + 14 -0.11061017E+04 -0.90992664E-05 0.18487130E-02 + 15 -0.11061017E+04 0.62665886E-05 0.37493990E-03 + 16 -0.11061017E+04 -0.66010555E-05 0.77538850E-03 + 17 -0.11061017E+04 0.77287245E-06 0.11737088E-03 + 18 -0.11061017E+04 -0.10362378E-05 0.67305618E-03 + 19 -0.11061017E+04 0.72149055E-06 0.40177517E-04 + 20 -0.11061017E+04 -0.74845548E-06 0.43212162E-04 + 21 -0.11061017E+04 -0.21332198E-08 0.35960515E-03 + 22 -0.11061017E+04 0.25040458E-06 0.47735617E-04 + 23 -0.11061017E+04 -0.24950850E-06 0.30686881E-04 + 24 -0.11061017E+04 -0.20083917E-08 0.10322704E-04 + 25 -0.11061017E+04 -0.20502284E-08 0.62453669E-05 + +Total Energy: -1106.1017114277 H -30098.5590 eV +Extrapolated to 0K: -1106.1095812431 H -30098.7731 eV +Total Mermin free energy: -1106.1174510585 H -30098.9873 eV +Force related energy: -1106.1174510585 H -30098.9873 eV + +Volume: 0.509962E+05 au^3 0.755686E+04 A^3 +Pressure: -0.118499E-06 au -0.348636E+07 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061175E+03 H energy change -3.3936763E-06 H +gradient norm 3.7456839E-03 H/a0 max. gradient 4.1026335E-04 H/a0 +step length 8.9688419E-02 a0 max. step 6.4964606E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 231 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061017E+04 0.00000000E+00 0.85215077E-02 + 2 -0.11061016E+04 0.11480181E-03 0.15490290E+00 + 3 -0.11060574E+04 0.44223456E-01 0.29247683E-01 + 4 -0.11060995E+04 -0.42129594E-01 0.77371043E-02 + 5 -0.11061016E+04 -0.20593497E-02 0.32644981E-01 + 6 -0.11060991E+04 0.24408205E-02 0.12540371E-02 + 7 -0.11061017E+04 -0.25896964E-02 0.28999949E-01 + 8 -0.11061002E+04 0.15528909E-02 0.59198001E-02 + 9 -0.11061016E+04 -0.14896819E-02 0.39396347E-02 + 10 -0.11061017E+04 -0.48038369E-04 0.52420188E-02 + 11 -0.11061016E+04 0.47935767E-04 0.39622752E-03 + 12 -0.11061017E+04 -0.65516670E-04 0.32194100E-02 + 13 -0.11061017E+04 0.14393991E-04 0.45965843E-03 + 14 -0.11061017E+04 -0.14193734E-04 0.16963329E-02 + 15 -0.11061017E+04 0.69752277E-05 0.97912779E-04 + 16 -0.11061017E+04 -0.72795040E-05 0.28180841E-03 + 17 -0.11061017E+04 0.69637281E-07 0.18197912E-03 + 18 -0.11061017E+04 -0.31999662E-07 0.72180199E-03 + 19 -0.11061017E+04 0.74845047E-06 0.55359888E-04 + 20 -0.11061017E+04 -0.80457448E-06 0.54709811E-03 + 21 -0.11061017E+04 0.26409680E-06 0.38733011E-04 + 22 -0.11061017E+04 -0.26880048E-06 0.21202830E-04 + 23 -0.11061017E+04 -0.26830094E-10 0.14828153E-04 + 24 -0.11061017E+04 -0.19167601E-08 0.81319016E-05 + +Total Energy: -1106.1017135298 H -30098.5590 eV +Extrapolated to 0K: -1106.1095834137 H -30098.7732 eV +Total Mermin free energy: -1106.1174532977 H -30098.9873 eV +Force related energy: -1106.1174532977 H -30098.9873 eV + +Volume: 0.510029E+05 au^3 0.755786E+04 A^3 +Pressure: -0.126671E-07 au -0.372680E+06 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061175E+03 H energy change -2.2392167E-06 H +gradient norm 3.8636276E-03 H/a0 max. gradient 5.9055138E-04 H/a0 +step length 9.4746355E-02 a0 max. step 6.9023034E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 232 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061017E+04 0.00000000E+00 0.88081342E-02 + 2 -0.11061016E+04 0.14197442E-03 0.15034190E+00 + 3 -0.11060594E+04 0.42195835E-01 0.14002499E-01 + 4 -0.11061014E+04 -0.42005546E-01 0.21453643E-01 + 5 -0.11061008E+04 0.59486660E-03 0.26719566E-01 + 6 -0.11061005E+04 0.32644085E-03 0.25723415E-02 + 7 -0.11061017E+04 -0.12441296E-02 0.16593208E-01 + 8 -0.11061013E+04 0.38593925E-03 0.38024278E-02 + 9 -0.11061017E+04 -0.36642567E-03 0.65607322E-02 + 10 -0.11061016E+04 0.49217214E-04 0.13618950E-02 + 11 -0.11061017E+04 -0.78360805E-04 0.16565530E-02 + 12 -0.11061017E+04 0.65253676E-06 0.43836476E-02 + 13 -0.11061017E+04 0.27637216E-04 0.29554863E-03 + 14 -0.11061017E+04 -0.30464030E-04 0.28415295E-02 + 15 -0.11061017E+04 0.22631116E-04 0.25471504E-03 + 16 -0.11061017E+04 -0.22609373E-04 0.29428239E-03 + 17 -0.11061017E+04 0.50454219E-08 0.15517292E-03 + 18 -0.11061017E+04 -0.94213647E-07 0.21459154E-03 + 19 -0.11061017E+04 0.74290028E-07 0.11252408E-03 + 20 -0.11061017E+04 -0.89917194E-07 0.16002099E-03 + 21 -0.11061017E+04 0.15597834E-09 0.13070781E-03 + 22 -0.11061017E+04 -0.57714260E-08 0.22195595E-04 + 23 -0.11061017E+04 -0.22785343E-07 0.14366514E-04 + 24 -0.11061017E+04 -0.95360519E-09 0.33180025E-05 + +Total Energy: -1106.1017160052 H -30098.5591 eV +Extrapolated to 0K: -1106.1095859030 H -30098.7732 eV +Total Mermin free energy: -1106.1174558009 H -30098.9874 eV +Force related energy: -1106.1174558009 H -30098.9874 eV + +Volume: 0.510096E+05 au^3 0.755885E+04 A^3 +Pressure: 0.128728E-06 au 0.378731E+07 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061175E+03 H energy change -2.5032134E-06 H +gradient norm 3.7671505E-03 H/a0 max. gradient 4.4110948E-04 H/a0 +step length 8.8481211E-02 a0 max. step 5.8304023E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 233 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061017E+04 0.00000000E+00 0.83532584E-02 + 2 -0.11061015E+04 0.17448078E-03 0.16082550E+00 + 3 -0.11060062E+04 0.95314815E-01 0.35669451E-01 + 4 -0.11060968E+04 -0.90545760E-01 0.52897240E-02 + 5 -0.11061017E+04 -0.48827745E-02 0.22642865E-01 + 6 -0.11061002E+04 0.14834186E-02 0.16785395E-02 + 7 -0.11061017E+04 -0.15658358E-02 0.30513082E-01 + 8 -0.11060996E+04 0.20931303E-02 0.33534122E-02 + 9 -0.11061017E+04 -0.20806663E-02 0.47991737E-02 + 10 -0.11061017E+04 0.14076770E-04 0.74659322E-03 + 11 -0.11061017E+04 -0.29905106E-04 0.26900062E-02 + 12 -0.11061017E+04 0.53449642E-05 0.36736770E-02 + 13 -0.11061017E+04 0.12847838E-04 0.70372074E-03 + 14 -0.11061017E+04 -0.18035066E-04 0.18659938E-02 + 15 -0.11061017E+04 0.30410765E-05 0.22115102E-03 + 16 -0.11061017E+04 -0.37510181E-05 0.23982723E-03 + 17 -0.11061017E+04 -0.14466877E-07 0.26076882E-03 + 18 -0.11061017E+04 -0.16729928E-07 0.17196650E-03 + 19 -0.11061017E+04 -0.90990397E-08 0.14206856E-03 + 20 -0.11061017E+04 -0.26884663E-08 0.28509468E-03 + 21 -0.11061017E+04 0.41400426E-07 0.68454596E-04 + 22 -0.11061017E+04 -0.87509989E-07 0.27801279E-04 + 23 -0.11061017E+04 -0.78034645E-08 0.15270468E-04 + 24 -0.11061017E+04 -0.26011548E-09 0.74530636E-05 + +Total Energy: -1106.1017416742 H -30098.5598 eV +Extrapolated to 0K: -1106.1096115201 H -30098.7739 eV +Total Mermin free energy: -1106.1174813661 H -30098.9881 eV +Force related energy: -1106.1174813661 H -30098.9881 eV + +Volume: 0.510093E+05 au^3 0.755881E+04 A^3 +Pressure: 0.287135E-06 au 0.844780E+07 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061175E+03 H energy change -2.5565186E-05 H +gradient norm 3.6164912E-03 H/a0 max. gradient 3.3514392E-04 H/a0 +step length 3.4602918E-02 a0 max. step 3.5985013E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 234 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061017E+04 0.00000000E+00 0.85320790E-02 + 2 -0.11061016E+04 0.18659972E-03 0.19920098E+00 + 3 -0.11059932E+04 0.10833959E+00 0.33497836E-01 + 4 -0.11060977E+04 -0.10445849E+00 0.71714297E-02 + 5 -0.11061016E+04 -0.39628933E-02 0.33405606E-01 + 6 -0.11060993E+04 0.23853638E-02 0.25073424E-02 + 7 -0.11061018E+04 -0.25085185E-02 0.20792687E-01 + 8 -0.11061004E+04 0.13939619E-02 0.74435456E-02 + 9 -0.11061017E+04 -0.13246923E-02 0.30870954E-02 + 10 -0.11061018E+04 -0.67092554E-04 0.33649860E-02 + 11 -0.11061018E+04 0.67364033E-05 0.63426339E-03 + 12 -0.11061018E+04 -0.16471282E-04 0.45075694E-02 + 13 -0.11061017E+04 0.30263833E-04 0.22821690E-02 + 14 -0.11061018E+04 -0.18793032E-04 0.38603652E-03 + 15 -0.11061018E+04 -0.11862222E-04 0.25768802E-03 + 16 -0.11061018E+04 -0.19638992E-06 0.38335225E-03 + 17 -0.11061018E+04 0.15349474E-06 0.16163978E-03 + 18 -0.11061018E+04 -0.24280575E-06 0.91507811E-03 + 19 -0.11061018E+04 0.89375476E-06 0.48293194E-04 + 20 -0.11061018E+04 -0.92730420E-06 0.72331598E-03 + 21 -0.11061018E+04 0.47611297E-06 0.44919643E-04 + 22 -0.11061018E+04 -0.47517665E-06 0.45340628E-04 + 23 -0.11061018E+04 -0.55040346E-08 0.18245987E-04 + 24 -0.11061018E+04 -0.27207534E-08 0.10967188E-04 + 25 -0.11061018E+04 0.17109869E-08 0.13098246E-04 + 26 -0.11061018E+04 0.52978066E-10 0.40434435E-05 + +Total Energy: -1106.1017682975 H -30098.5605 eV +Extrapolated to 0K: -1106.1096381082 H -30098.7747 eV +Total Mermin free energy: -1106.1175079190 H -30098.9888 eV +Force related energy: -1106.1175079190 H -30098.9888 eV + +Volume: 0.510091E+05 au^3 0.755877E+04 A^3 +Pressure: 0.266489E-06 au 0.784037E+07 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061175E+03 H energy change -2.6552941E-05 H +gradient norm 3.7424667E-03 H/a0 max. gradient 4.4819206E-04 H/a0 +step length 3.4247811E-02 a0 max. step 3.4225080E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 235 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061018E+04 0.00000000E+00 0.79662866E-02 + 2 -0.11061016E+04 0.14684955E-03 0.19004377E+00 + 3 -0.11060120E+04 0.89622163E-01 0.29316598E-01 + 4 -0.11060987E+04 -0.86658424E-01 0.75434691E-02 + 5 -0.11061017E+04 -0.29992812E-02 0.35577814E-01 + 6 -0.11060993E+04 0.23808174E-02 0.23809190E-02 + 7 -0.11061018E+04 -0.25085831E-02 0.23718549E-01 + 8 -0.11061000E+04 0.17964370E-02 0.78922450E-02 + 9 -0.11061017E+04 -0.17132150E-02 0.28503386E-02 + 10 -0.11061018E+04 -0.82183575E-04 0.44573490E-02 + 11 -0.11061018E+04 0.28531716E-04 0.51565256E-03 + 12 -0.11061018E+04 -0.38408969E-04 0.49049390E-02 + 13 -0.11061018E+04 0.36312173E-04 0.26675925E-02 + 14 -0.11061018E+04 -0.21953768E-04 0.35367622E-03 + 15 -0.11061018E+04 -0.14540739E-04 0.24916486E-03 + 16 -0.11061018E+04 -0.11912653E-06 0.47866607E-03 + 17 -0.11061018E+04 0.66283974E-07 0.17663345E-03 + 18 -0.11061018E+04 -0.16230456E-06 0.30719644E-03 + 19 -0.11061018E+04 0.15708815E-06 0.10985368E-03 + 20 -0.11061018E+04 -0.16481658E-06 0.68342470E-03 + 21 -0.11061018E+04 0.45351680E-06 0.46057266E-04 + 22 -0.11061018E+04 -0.46472928E-06 0.41949613E-04 + 23 -0.11061018E+04 -0.10998747E-07 0.21100476E-04 + 24 -0.11061018E+04 -0.11573320E-08 0.16652949E-04 + 25 -0.11061018E+04 0.19758772E-08 0.12705049E-04 + 26 -0.11061018E+04 -0.42928150E-09 0.28414080E-05 + +Total Energy: -1106.1017940229 H -30098.5612 eV +Extrapolated to 0K: -1106.1096637948 H -30098.7754 eV +Total Mermin free energy: -1106.1175335667 H -30098.9895 eV +Force related energy: -1106.1175335667 H -30098.9895 eV + +Volume: 0.510097E+05 au^3 0.755886E+04 A^3 +Pressure: 0.139693E-06 au 0.410990E+07 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061175E+03 H energy change -2.5647636E-05 H +gradient norm 4.0949298E-03 H/a0 max. gradient 7.3479959E-04 H/a0 +step length 4.2405499E-02 a0 max. step 4.5079078E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 236 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061018E+04 0.00000000E+00 0.49234694E-02 + 2 -0.11061017E+04 0.64781970E-04 0.11595704E+00 + 3 -0.11060555E+04 0.46186652E-01 0.21659268E-01 + 4 -0.11060998E+04 -0.44242993E-01 0.51719466E-02 + 5 -0.11061017E+04 -0.19235517E-02 0.17186666E-01 + 6 -0.11061014E+04 0.30778049E-03 0.55999456E-02 + 7 -0.11061018E+04 -0.37102481E-03 0.28712396E-01 + 8 -0.11060990E+04 0.27881917E-02 0.43515349E-02 + 9 -0.11061018E+04 -0.28010216E-02 0.29160458E-02 + 10 -0.11061018E+04 -0.21291993E-04 0.92291328E-03 + 11 -0.11061018E+04 -0.11125743E-04 0.29348597E-02 + 12 -0.11061018E+04 0.12341288E-04 0.43638076E-02 + 13 -0.11061018E+04 0.36652195E-05 0.72207328E-03 + 14 -0.11061018E+04 -0.15861595E-04 0.25042414E-02 + 15 -0.11061018E+04 0.11523594E-04 0.19962530E-03 + 16 -0.11061018E+04 -0.12596153E-04 0.29354256E-03 + 17 -0.11061018E+04 -0.15611249E-07 0.51316526E-03 + 18 -0.11061018E+04 0.12103351E-06 0.10578613E-02 + 19 -0.11061018E+04 0.14171374E-05 0.11784208E-03 + 20 -0.11061018E+04 -0.15516168E-05 0.42236990E-03 + 21 -0.11061018E+04 0.21886012E-06 0.91262593E-04 + 22 -0.11061018E+04 -0.26168163E-06 0.59706433E-04 + 23 -0.11061018E+04 -0.90490175E-08 0.13306624E-04 + 24 -0.11061018E+04 -0.48976290E-08 0.19329803E-04 + 25 -0.11061018E+04 0.28851446E-08 0.11091979E-04 + 26 -0.11061018E+04 -0.10275016E-08 0.33839247E-05 + +Total Energy: -1106.1018186384 H -30098.5619 eV +Extrapolated to 0K: -1106.1096884042 H -30098.7760 eV +Total Mermin free energy: -1106.1175581699 H -30098.9902 eV +Force related energy: -1106.1175581699 H -30098.9902 eV + +Volume: 0.510116E+05 au^3 0.755914E+04 A^3 +Pressure: -0.120059E-06 au -0.353227E+07 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061176E+03 H energy change -2.4603245E-05 H +gradient norm 4.3071867E-03 H/a0 max. gradient 6.8470123E-04 H/a0 +step length 7.1839353E-02 a0 max. step 5.8478159E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 237 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061018E+04 0.00000000E+00 0.75963019E-02 + 2 -0.11061017E+04 0.81161970E-04 0.13958256E+00 + 3 -0.11060679E+04 0.33844229E-01 0.18354756E-01 + 4 -0.11061010E+04 -0.33099716E-01 0.97018178E-02 + 5 -0.11061015E+04 -0.51568378E-03 0.37639179E-01 + 6 -0.11060986E+04 0.29210383E-02 0.20315170E-02 + 7 -0.11061018E+04 -0.32311733E-02 0.62249674E-02 + 8 -0.11061018E+04 0.39316477E-04 0.43632744E-02 + 9 -0.11061018E+04 -0.24067592E-04 0.11090001E-01 + 10 -0.11061014E+04 0.35527319E-03 0.10778461E-02 + 11 -0.11061018E+04 -0.37588955E-03 0.16204271E-02 + 12 -0.11061018E+04 0.34336449E-05 0.18156117E-02 + 13 -0.11061018E+04 -0.14254208E-05 0.54067633E-03 + 14 -0.11061018E+04 -0.43153486E-05 0.83029586E-03 + 15 -0.11061018E+04 0.10302995E-05 0.73857763E-03 + 16 -0.11061018E+04 -0.84635076E-07 0.99328907E-04 + 17 -0.11061018E+04 -0.15492622E-05 0.12106455E-02 + 18 -0.11061018E+04 0.15800908E-05 0.30216373E-03 + 19 -0.11061018E+04 -0.14009411E-05 0.24253147E-03 + 20 -0.11061018E+04 -0.81499820E-07 0.17160985E-03 + 21 -0.11061018E+04 -0.61474566E-07 0.31888427E-03 + 22 -0.11061018E+04 0.65657332E-07 0.59151676E-04 + 23 -0.11061018E+04 -0.10478607E-06 0.30506333E-04 + 24 -0.11061018E+04 -0.42166448E-08 0.13823307E-04 + 25 -0.11061018E+04 0.13581030E-08 0.85678041E-05 + +Total Energy: -1106.1018270657 H -30098.5621 eV +Extrapolated to 0K: -1106.1096969286 H -30098.7763 eV +Total Mermin free energy: -1106.1175667916 H -30098.9904 eV +Force related energy: -1106.1175667916 H -30098.9904 eV + +Volume: 0.510187E+05 au^3 0.756019E+04 A^3 +Pressure: -0.415293E-06 au -0.122183E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061176E+03 H energy change -8.6216362E-06 H +gradient norm 4.2655907E-03 H/a0 max. gradient 3.8877979E-04 H/a0 +step length 1.1968600E-01 a0 max. step 8.5625244E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 238 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061018E+04 0.00000000E+00 0.94871085E-02 + 2 -0.11061017E+04 0.14284678E-03 0.17369057E+00 + 3 -0.11060492E+04 0.52500990E-01 0.19182024E-01 + 4 -0.11061013E+04 -0.52102038E-01 0.11775659E-01 + 5 -0.11061016E+04 -0.35602511E-03 0.42475692E-01 + 6 -0.11060978E+04 0.38477589E-02 0.37536466E-02 + 7 -0.11061018E+04 -0.40059446E-02 0.10455330E-01 + 8 -0.11061017E+04 0.96404910E-04 0.38667103E-02 + 9 -0.11061018E+04 -0.10394454E-03 0.15730083E-01 + 10 -0.11061014E+04 0.41282082E-03 0.14832801E-02 + 11 -0.11061018E+04 -0.42950913E-03 0.12866954E-02 + 12 -0.11061018E+04 0.11757838E-05 0.29401897E-02 + 13 -0.11061018E+04 0.63447662E-05 0.31486594E-03 + 14 -0.11061018E+04 -0.10412339E-04 0.18937138E-02 + 15 -0.11061018E+04 0.10712678E-04 0.32141978E-03 + 16 -0.11061018E+04 -0.10715155E-04 0.14462927E-03 + 17 -0.11061018E+04 -0.15927094E-06 0.53261738E-03 + 18 -0.11061018E+04 0.41495696E-06 0.46809323E-03 + 19 -0.11061018E+04 -0.90948788E-07 0.11956422E-03 + 20 -0.11061018E+04 -0.34280220E-06 0.13026031E-03 + 21 -0.11061018E+04 0.43787622E-08 0.33688642E-03 + 22 -0.11061018E+04 0.16897229E-06 0.19501413E-04 + 23 -0.11061018E+04 -0.19704157E-06 0.34127773E-04 + 24 -0.11061018E+04 0.81172402E-09 0.77041881E-05 + +Total Energy: -1106.1018268029 H -30098.5621 eV +Extrapolated to 0K: -1106.1096967903 H -30098.7763 eV +Total Mermin free energy: -1106.1175667778 H -30098.9904 eV +Force related energy: -1106.1175667778 H -30098.9904 eV + +Volume: 0.510277E+05 au^3 0.756152E+04 A^3 +Pressure: -0.568208E-06 au -0.167173E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061176E+03 H energy change 1.3791123E-08 H +gradient norm 4.1097110E-03 H/a0 max. gradient 4.1909751E-04 H/a0 +step length 1.3082335E-01 a0 max. step 1.0041975E-02 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 239 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061018E+04 0.00000000E+00 0.10341933E-01 + 2 -0.11061017E+04 0.16419007E-03 0.19032128E+00 + 3 -0.11060420E+04 0.59648805E-01 0.22489454E-01 + 4 -0.11061007E+04 -0.58677825E-01 0.10923134E-01 + 5 -0.11061016E+04 -0.87317381E-03 0.42461604E-01 + 6 -0.11060982E+04 0.33603865E-02 0.23599075E-02 + 7 -0.11061018E+04 -0.36149728E-02 0.20413668E-01 + 8 -0.11061012E+04 0.59055246E-03 0.48381761E-02 + 9 -0.11061018E+04 -0.55854813E-03 0.84923399E-02 + 10 -0.11061017E+04 0.74473863E-04 0.84578453E-02 + 11 -0.11061017E+04 -0.21285398E-04 0.41739325E-03 + 12 -0.11061018E+04 -0.95674501E-04 0.22947554E-02 + 13 -0.11061018E+04 0.78531396E-05 0.34524599E-03 + 14 -0.11061018E+04 -0.79262427E-05 0.28536523E-02 + 15 -0.11061018E+04 0.18863660E-04 0.26742705E-03 + 16 -0.11061018E+04 -0.18875204E-04 0.19979632E-02 + 17 -0.11061018E+04 0.66107027E-05 0.21109505E-03 + 18 -0.11061018E+04 -0.66682842E-05 0.39762933E-03 + 19 -0.11061018E+04 0.14875900E-06 0.63069338E-04 + 20 -0.11061018E+04 -0.21251549E-06 0.14100824E-03 + 21 -0.11061018E+04 0.13722229E-07 0.24825968E-03 + 22 -0.11061018E+04 0.11082534E-06 0.21192601E-04 + 23 -0.11061018E+04 -0.12449095E-06 0.25848341E-04 + 24 -0.11061018E+04 0.65460881E-09 0.17522304E-04 + 25 -0.11061018E+04 -0.46716195E-08 0.12555449E-05 + +Total Energy: -1106.1018300823 H -30098.5622 eV +Extrapolated to 0K: -1106.1097001808 H -30098.7764 eV +Total Mermin free energy: -1106.1175702792 H -30098.9905 eV +Force related energy: -1106.1175702792 H -30098.9905 eV + +Volume: 0.510349E+05 au^3 0.756259E+04 A^3 +Pressure: -0.508759E-06 au -0.149682E+08 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061176E+03 H energy change -3.5014405E-06 H +gradient norm 4.1205345E-03 H/a0 max. gradient 5.8307798E-04 H/a0 +step length 1.1348257E-01 a0 max. step 8.3905754E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 240 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061018E+04 0.00000000E+00 0.10652408E-01 + 2 -0.11061016E+04 0.22491290E-03 0.18990869E+00 + 3 -0.11060065E+04 0.95075036E-01 0.37370569E-01 + 4 -0.11060965E+04 -0.89980202E-01 0.75039932E-02 + 5 -0.11061017E+04 -0.51939971E-02 0.34186620E-01 + 6 -0.11060985E+04 0.32177578E-02 0.20138182E-02 + 7 -0.11061018E+04 -0.33413138E-02 0.38731960E-01 + 8 -0.11060997E+04 0.21739010E-02 0.76807889E-02 + 9 -0.11061017E+04 -0.20692388E-02 0.42040886E-02 + 10 -0.11061018E+04 -0.84080963E-04 0.15330394E-02 + 11 -0.11061018E+04 -0.26348511E-04 0.14254269E-02 + 12 -0.11061018E+04 0.60460252E-06 0.52329942E-02 + 13 -0.11061018E+04 0.46061510E-04 0.11635308E-02 + 14 -0.11061018E+04 -0.46624123E-04 0.10569256E-02 + 15 -0.11061018E+04 -0.12608327E-05 0.17527390E-03 + 16 -0.11061018E+04 -0.16844438E-05 0.14000992E-02 + 17 -0.11061018E+04 0.33343363E-05 0.10852972E-03 + 18 -0.11061018E+04 -0.33702440E-05 0.43886589E-03 + 19 -0.11061018E+04 0.19180129E-06 0.79786927E-04 + 20 -0.11061018E+04 -0.22875111E-06 0.42798291E-03 + 21 -0.11061018E+04 0.25820600E-06 0.35669415E-04 + 22 -0.11061018E+04 -0.26644966E-06 0.21495225E-04 + 23 -0.11061018E+04 0.25218014E-08 0.19451843E-04 + 24 -0.11061018E+04 -0.31034233E-08 0.15016125E-04 + 25 -0.11061018E+04 -0.17548700E-08 0.65807430E-05 + +Total Energy: -1106.1018366421 H -30098.5624 eV +Extrapolated to 0K: -1106.1097068179 H -30098.7765 eV +Total Mermin free energy: -1106.1175769936 H -30098.9907 eV +Force related energy: -1106.1175769936 H -30098.9907 eV + +Volume: 0.510425E+05 au^3 0.756372E+04 A^3 +Pressure: -0.323421E-06 au -0.951537E+07 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061176E+03 H energy change -6.7144292E-06 H +gradient norm 4.2103594E-03 H/a0 max. gradient 6.7124449E-04 H/a0 +step length 1.0429088E-01 a0 max. step 7.8162722E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 241 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061018E+04 0.00000000E+00 0.11993670E-01 + 2 -0.11061014E+04 0.46043477E-03 0.27993746E+00 + 3 -0.11058477E+04 0.25366638E+00 0.35806794E-01 + 4 -0.11060984E+04 -0.25068106E+00 0.94526094E-02 + 5 -0.11061016E+04 -0.32553195E-02 0.38156475E-01 + 6 -0.11060984E+04 0.32309954E-02 0.20417240E-02 + 7 -0.11061019E+04 -0.34408001E-02 0.27557430E-01 + 8 -0.11060995E+04 0.23567860E-02 0.59734722E-02 + 9 -0.11061018E+04 -0.22826506E-02 0.38995997E-02 + 10 -0.11061018E+04 -0.57427933E-04 0.21571010E-02 + 11 -0.11061019E+04 -0.14711550E-04 0.12437234E-02 + 12 -0.11061019E+04 -0.49438720E-05 0.48950274E-02 + 13 -0.11061018E+04 0.31726550E-04 0.13361858E-02 + 14 -0.11061019E+04 -0.30376447E-04 0.42604094E-03 + 15 -0.11061019E+04 -0.33750980E-05 0.21698585E-03 + 16 -0.11061019E+04 -0.54661223E-06 0.35231058E-03 + 17 -0.11061019E+04 0.17323828E-07 0.34294437E-03 + 18 -0.11061019E+04 0.21964070E-07 0.10374271E-03 + 19 -0.11061019E+04 -0.14775969E-06 0.42607698E-03 + 20 -0.11061019E+04 0.17385355E-06 0.14706115E-03 + 21 -0.11061019E+04 -0.16861122E-06 0.12704015E-03 + 22 -0.11061019E+04 -0.93532435E-08 0.40197452E-04 + 23 -0.11061019E+04 -0.18251285E-07 0.13738624E-04 + 24 -0.11061019E+04 -0.41361545E-08 0.25473065E-04 + 25 -0.11061019E+04 -0.20691004E-10 0.79322897E-05 + +Total Energy: -1106.1018616664 H -30098.5631 eV +Extrapolated to 0K: -1106.1097318470 H -30098.7772 eV +Total Mermin free energy: -1106.1176020276 H -30098.9914 eV +Force related energy: -1106.1176020276 H -30098.9914 eV + +Volume: 0.510446E+05 au^3 0.756403E+04 A^3 +Pressure: -0.585792E-07 au -0.172346E+07 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061176E+03 H energy change -2.5033970E-05 H +gradient norm 4.0161855E-03 H/a0 max. gradient 4.4682123E-04 H/a0 +step length 4.8226716E-02 a0 max. step 5.5628743E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 242 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061019E+04 0.00000000E+00 0.11551931E-01 + 2 -0.11061014E+04 0.44510980E-03 0.27272154E+00 + 3 -0.11058475E+04 0.25394296E+00 0.26605241E-01 + 4 -0.11061001E+04 -0.25267152E+00 0.12158406E-01 + 5 -0.11061016E+04 -0.14253298E-02 0.25233110E-01 + 6 -0.11061004E+04 0.12146676E-02 0.23350879E-02 + 7 -0.11061019E+04 -0.15149552E-02 0.32624839E-01 + 8 -0.11060997E+04 0.22064793E-02 0.22258620E-02 + 9 -0.11061019E+04 -0.22086820E-02 0.95885736E-02 + 10 -0.11061018E+04 0.11279131E-03 0.11627771E-02 + 11 -0.11061019E+04 -0.11599844E-03 0.16064775E-02 + 12 -0.11061019E+04 0.26882158E-05 0.38555580E-02 + 13 -0.11061018E+04 0.24222643E-04 0.80403799E-03 + 14 -0.11061019E+04 -0.28364816E-04 0.11433174E-02 + 15 -0.11061019E+04 0.32638195E-06 0.21275392E-03 + 16 -0.11061019E+04 -0.12278779E-05 0.14491433E-03 + 17 -0.11061019E+04 -0.58373189E-07 0.56575335E-03 + 18 -0.11061019E+04 0.32631169E-06 0.20092973E-03 + 19 -0.11061019E+04 -0.25788904E-06 0.12138443E-03 + 20 -0.11061019E+04 -0.97450538E-07 0.10765976E-03 + 21 -0.11061019E+04 -0.14523494E-07 0.15683064E-03 + 22 -0.11061019E+04 0.25858299E-07 0.31827878E-04 + 23 -0.11061019E+04 -0.32347089E-07 0.10010936E-04 + 24 -0.11061019E+04 -0.16407284E-08 0.23012817E-04 + 25 -0.11061019E+04 -0.10638814E-08 0.51291373E-05 + +Total Energy: -1106.1018786115 H -30098.5635 eV +Extrapolated to 0K: -1106.1097487746 H -30098.7777 eV +Total Mermin free energy: -1106.1176189376 H -30098.9918 eV +Force related energy: -1106.1176189376 H -30098.9918 eV + +Volume: 0.510478E+05 au^3 0.756451E+04 A^3 +Pressure: 0.960063E-07 au 0.282460E+07 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061176E+03 H energy change -1.6910009E-05 H +gradient norm 3.7496532E-03 H/a0 max. gradient 3.6366083E-04 H/a0 +step length 4.7399868E-02 a0 max. step 4.9627308E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 243 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061019E+04 0.00000000E+00 0.90583940E-02 + 2 -0.11061016E+04 0.23209774E-03 0.22184069E+00 + 3 -0.11059505E+04 0.15109930E+00 0.15729468E-01 + 4 -0.11061014E+04 -0.15083220E+00 0.14871802E-01 + 5 -0.11061015E+04 -0.16476920E-03 0.12501077E-01 + 6 -0.11061015E+04 -0.47238198E-05 0.40564405E-02 + 7 -0.11061019E+04 -0.30522915E-03 0.37792366E-01 + 8 -0.11060989E+04 0.29551734E-02 0.23566334E-02 + 9 -0.11061019E+04 -0.29796987E-02 0.51971791E-02 + 10 -0.11061019E+04 0.28380158E-04 0.66856228E-03 + 11 -0.11061019E+04 -0.36960720E-04 0.23393358E-02 + 12 -0.11061019E+04 0.75410121E-05 0.48710784E-02 + 13 -0.11061019E+04 0.22118100E-04 0.73330787E-03 + 14 -0.11061019E+04 -0.29592005E-04 0.80751486E-03 + 15 -0.11061019E+04 0.58850355E-06 0.17595626E-03 + 16 -0.11061019E+04 -0.12967596E-05 0.14493578E-03 + 17 -0.11061019E+04 -0.44163244E-07 0.37801156E-03 + 18 -0.11061019E+04 0.16304648E-06 0.53962563E-04 + 19 -0.11061019E+04 -0.18735136E-06 0.40276228E-03 + 20 -0.11061019E+04 0.24073688E-06 0.27915099E-03 + 21 -0.11061019E+04 -0.12032160E-06 0.56189063E-04 + 22 -0.11061019E+04 -0.12464966E-06 0.18325645E-04 + 23 -0.11061019E+04 0.42859938E-09 0.10478049E-04 + 24 -0.11061019E+04 0.76420292E-09 0.45718574E-05 + +Total Energy: -1106.1018879642 H -30098.5638 eV +Extrapolated to 0K: -1106.1097580876 H -30098.7779 eV +Total Mermin free energy: -1106.1176282111 H -30098.9921 eV +Force related energy: -1106.1176282111 H -30098.9921 eV + +Volume: 0.510524E+05 au^3 0.756519E+04 A^3 +Pressure: 0.151444E-06 au 0.445564E+07 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061176E+03 H energy change -9.2734533E-06 H +gradient norm 3.7813732E-03 H/a0 max. gradient 5.3116069E-04 H/a0 +step length 4.9076693E-02 a0 max. step 5.5986342E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 244 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061019E+04 0.00000000E+00 0.71501836E-02 + 2 -0.11061018E+04 0.12117068E-03 0.17756023E+00 + 3 -0.11060130E+04 0.88723950E-01 0.52433325E-02 + 4 -0.11061018E+04 -0.88787785E-01 0.28703139E-01 + 5 -0.11061007E+04 0.11669169E-02 0.90275125E-02 + 6 -0.11061017E+04 -0.10640181E-02 0.82405750E-02 + 7 -0.11061018E+04 -0.55435724E-04 0.46284755E-01 + 8 -0.11060983E+04 0.34660687E-02 0.20739509E-02 + 9 -0.11061019E+04 -0.35698583E-02 0.55085343E-02 + 10 -0.11061018E+04 0.48626578E-04 0.59219269E-03 + 11 -0.11061019E+04 -0.58802892E-04 0.37757222E-02 + 12 -0.11061019E+04 0.22187557E-04 0.38276538E-02 + 13 -0.11061019E+04 0.13468687E-04 0.67757959E-03 + 14 -0.11061019E+04 -0.35809397E-04 0.30273102E-02 + 15 -0.11061019E+04 0.10434220E-04 0.14330691E-03 + 16 -0.11061019E+04 -0.10907027E-04 0.18183427E-03 + 17 -0.11061019E+04 0.64010237E-08 0.64317842E-03 + 18 -0.11061019E+04 0.62966387E-06 0.30400486E-03 + 19 -0.11061019E+04 -0.45979368E-06 0.27660532E-03 + 20 -0.11061019E+04 -0.85418378E-07 0.17337929E-03 + 21 -0.11061019E+04 -0.90524736E-07 0.31271798E-03 + 22 -0.11061019E+04 0.74098352E-07 0.16390422E-04 + 23 -0.11061019E+04 -0.10683061E-06 0.17802578E-04 + 24 -0.11061019E+04 0.19197159E-08 0.71953459E-05 + +Total Energy: -1106.1018977917 H -30098.5640 eV +Extrapolated to 0K: -1106.1097678671 H -30098.7782 eV +Total Mermin free energy: -1106.1176379425 H -30098.9923 eV +Force related energy: -1106.1176379425 H -30098.9923 eV + +Volume: 0.510579E+05 au^3 0.756600E+04 A^3 +Pressure: 0.627760E-07 au 0.184693E+07 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061176E+03 H energy change -9.7314428E-06 H +gradient norm 3.9072590E-03 H/a0 max. gradient 6.9119992E-04 H/a0 +step length 7.2754817E-02 a0 max. step 7.5064441E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 245 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061019E+04 0.00000000E+00 0.48542899E-02 + 2 -0.11061018E+04 0.59031795E-04 0.11899868E+00 + 3 -0.11060706E+04 0.31287726E-01 0.15726025E-01 + 4 -0.11061014E+04 -0.30844312E-01 0.10917676E-01 + 5 -0.11061016E+04 -0.25387226E-03 0.34518530E-01 + 6 -0.11061003E+04 0.13896175E-02 0.10969257E-02 + 7 -0.11061019E+04 -0.16292135E-02 0.16884947E-01 + 8 -0.11061012E+04 0.67364570E-03 0.25671238E-02 + 9 -0.11061019E+04 -0.66555505E-03 0.60368690E-02 + 10 -0.11061018E+04 0.33986648E-04 0.32532880E-02 + 11 -0.11061019E+04 -0.24115652E-04 0.65854424E-03 + 12 -0.11061019E+04 -0.19688121E-04 0.11890620E-02 + 13 -0.11061019E+04 0.22851550E-05 0.10688019E-02 + 14 -0.11061019E+04 0.24822225E-06 0.34792555E-02 + 15 -0.11061019E+04 0.19093018E-04 0.11468469E-03 + 16 -0.11061019E+04 -0.22277170E-04 0.37394408E-03 + 17 -0.11061019E+04 0.17781622E-06 0.42549252E-03 + 18 -0.11061019E+04 0.14523266E-06 0.69014444E-03 + 19 -0.11061019E+04 0.46131640E-06 0.11694568E-03 + 20 -0.11061019E+04 -0.78204425E-06 0.98899419E-04 + 21 -0.11061019E+04 -0.31222953E-08 0.46059586E-03 + 22 -0.11061019E+04 0.20739708E-06 0.19190247E-04 + 23 -0.11061019E+04 -0.21742017E-06 0.10025780E-04 + 24 -0.11061019E+04 -0.24356268E-08 0.90944231E-05 + +Total Energy: -1106.1018912057 H -30098.5639 eV +Extrapolated to 0K: -1106.1097613706 H -30098.7780 eV +Total Mermin free energy: -1106.1176315354 H -30098.9922 eV +Force related energy: -1106.1176315354 H -30098.9922 eV + +Volume: 0.510685E+05 au^3 0.756757E+04 A^3 +Pressure: -0.129408E-06 au -0.380732E+07 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061176E+03 H energy change 6.4070593E-06 H +gradient norm 3.9060249E-03 H/a0 max. gradient 5.0172418E-04 H/a0 +step length 1.2621182E-01 a0 max. step 8.0912844E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 246 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061019E+04 0.00000000E+00 0.25266516E-02 + 2 -0.11061019E+04 0.14908808E-04 0.55996637E-01 + 3 -0.11060943E+04 0.75501863E-02 0.66000598E-02 + 4 -0.11061018E+04 -0.74701996E-02 0.23910624E-01 + 5 -0.11061007E+04 0.11406553E-02 0.20520207E-01 + 6 -0.11061012E+04 -0.50272973E-03 0.17786750E-02 + 7 -0.11061019E+04 -0.72529667E-03 0.51483974E-02 + 8 -0.11061019E+04 0.22620047E-04 0.28156446E-02 + 9 -0.11061019E+04 -0.18603998E-04 0.94038101E-02 + 10 -0.11061018E+04 0.10852498E-03 0.22376794E-02 + 11 -0.11061019E+04 -0.11334627E-03 0.99593359E-03 + 12 -0.11061019E+04 -0.71717886E-05 0.39789911E-03 + 13 -0.11061019E+04 -0.76021911E-06 0.19823391E-02 + 14 -0.11061019E+04 0.79327706E-05 0.24011539E-02 + 15 -0.11061019E+04 0.77396983E-05 0.17319798E-03 + 16 -0.11061019E+04 -0.15929208E-04 0.83859278E-03 + 17 -0.11061019E+04 0.16834890E-05 0.16025325E-03 + 18 -0.11061019E+04 -0.17038851E-05 0.26010393E-03 + 19 -0.11061019E+04 0.10002691E-06 0.22237420E-03 + 20 -0.11061019E+04 -0.50232757E-07 0.54138395E-04 + 21 -0.11061019E+04 -0.73724095E-07 0.54820317E-03 + 22 -0.11061019E+04 0.46783907E-06 0.22443591E-04 + 23 -0.11061019E+04 -0.47290951E-06 0.98370870E-05 + +Total Energy: -1106.1018927264 H -30098.5639 eV +Extrapolated to 0K: -1106.1097629859 H -30098.7781 eV +Total Mermin free energy: -1106.1176332454 H -30098.9922 eV +Force related energy: -1106.1176332454 H -30098.9922 eV + +Volume: 0.510762E+05 au^3 0.756871E+04 A^3 +Pressure: -0.287840E-06 au -0.846854E+07 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061176E+03 H energy change -1.7099519E-06 H +gradient norm 3.6850877E-03 H/a0 max. gradient 3.5511632E-04 H/a0 +step length 1.3174090E-01 a0 max. step 8.9338524E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 247 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061019E+04 0.00000000E+00 0.19787615E-02 + 2 -0.11061019E+04 -0.14200386E-04 0.43520320E-01 + 3 -0.11060989E+04 0.29799607E-02 0.62323163E-02 + 4 -0.11061018E+04 -0.28907193E-02 0.18515086E-01 + 5 -0.11061014E+04 0.44084497E-03 0.23471753E-01 + 6 -0.11061013E+04 0.46123725E-04 0.25543929E-02 + 7 -0.11061019E+04 -0.57440259E-03 0.10947324E-01 + 8 -0.11061017E+04 0.16855469E-03 0.17852412E-02 + 9 -0.11061019E+04 -0.16975826E-03 0.31427697E-02 + 10 -0.11061019E+04 0.71891927E-05 0.24865022E-02 + 11 -0.11061019E+04 -0.25326979E-05 0.50247479E-03 + 12 -0.11061019E+04 -0.11001671E-04 0.42456139E-03 + 13 -0.11061019E+04 -0.14247576E-06 0.15816746E-02 + 14 -0.11061019E+04 0.39246650E-05 0.35343457E-03 + 15 -0.11061019E+04 -0.38681160E-05 0.68018646E-03 + 16 -0.11061019E+04 0.96045096E-06 0.30325729E-03 + 17 -0.11061019E+04 -0.10923527E-05 0.18802707E-03 + 18 -0.11061019E+04 -0.11123734E-06 0.73069082E-03 + 19 -0.11061019E+04 0.12663684E-05 0.11647504E-03 + 20 -0.11061019E+04 -0.13110821E-05 0.51962743E-04 + 21 -0.11061019E+04 -0.81570306E-08 0.40059554E-03 + 22 -0.11061019E+04 0.21647293E-06 0.16032039E-04 + 23 -0.11061019E+04 -0.22144559E-06 0.10400835E-04 + 24 -0.11061019E+04 -0.11852990E-08 0.55093482E-05 + +Total Energy: -1106.1019130556 H -30098.5645 eV +Extrapolated to 0K: -1106.1097833961 H -30098.7786 eV +Total Mermin free energy: -1106.1176537367 H -30098.9928 eV +Force related energy: -1106.1176537367 H -30098.9928 eV + +Volume: 0.510777E+05 au^3 0.756893E+04 A^3 +Pressure: -0.288933E-06 au -0.850070E+07 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061177E+03 H energy change -2.0491291E-05 H +gradient norm 3.7015666E-03 H/a0 max. gradient 4.0366021E-04 H/a0 +step length 9.1387285E-02 a0 max. step 5.4569302E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 248 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061019E+04 0.00000000E+00 0.21229781E-02 + 2 -0.11061019E+04 -0.23647975E-04 0.42793592E-01 + 3 -0.11060978E+04 0.41788799E-02 0.62556153E-02 + 4 -0.11061019E+04 -0.41227598E-02 0.14012751E-01 + 5 -0.11061014E+04 0.45294979E-03 0.44591145E-01 + 6 -0.11060999E+04 0.15704330E-02 0.18277721E-02 + 7 -0.11061019E+04 -0.20865943E-02 0.87365484E-02 + 8 -0.11061018E+04 0.11537387E-03 0.15536202E-02 + 9 -0.11061019E+04 -0.11572961E-03 0.91325924E-02 + 10 -0.11061018E+04 0.17153554E-03 0.34976074E-02 + 11 -0.11061019E+04 -0.15676611E-03 0.66088015E-03 + 12 -0.11061019E+04 -0.16739473E-04 0.40375154E-03 + 13 -0.11061019E+04 -0.59836111E-06 0.30291991E-02 + 14 -0.11061019E+04 0.30051643E-04 0.12125609E-02 + 15 -0.11061019E+04 -0.26906190E-04 0.29096382E-03 + 16 -0.11061019E+04 -0.33485026E-05 0.23485218E-03 + 17 -0.11061019E+04 -0.20189191E-07 0.30244338E-03 + 18 -0.11061019E+04 0.10770236E-07 0.70165654E-03 + 19 -0.11061019E+04 0.66466259E-06 0.62480416E-04 + 20 -0.11061019E+04 -0.74976333E-06 0.59240603E-04 + 21 -0.11061019E+04 0.37402970E-08 0.29813293E-03 + 22 -0.11061019E+04 0.12129522E-06 0.22779300E-04 + 23 -0.11061019E+04 -0.12483906E-06 0.14275552E-04 + 24 -0.11061019E+04 -0.12978489E-08 0.78008443E-05 + +Total Energy: -1106.1019470183 H -30098.5654 eV +Extrapolated to 0K: -1106.1098173988 H -30098.7795 eV +Total Mermin free energy: -1106.1176877792 H -30098.9937 eV +Force related energy: -1106.1176877792 H -30098.9937 eV + +Volume: 0.510762E+05 au^3 0.756871E+04 A^3 +Pressure: -0.252262E-06 au -0.742181E+07 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061177E+03 H energy change -3.4042543E-05 H +gradient norm 4.0824746E-03 H/a0 max. gradient 6.5513258E-04 H/a0 +step length 9.2284529E-02 a0 max. step 5.4130510E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 249 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061019E+04 0.00000000E+00 0.64537003E-02 + 2 -0.11061019E+04 0.46206967E-04 0.12476568E+00 + 3 -0.11060667E+04 0.35210777E-01 0.14193187E-01 + 4 -0.11061013E+04 -0.34605140E-01 0.10979474E-01 + 5 -0.11061017E+04 -0.40619893E-03 0.27082074E-01 + 6 -0.11061005E+04 0.11739391E-02 0.13301126E-02 + 7 -0.11061020E+04 -0.14548540E-02 0.28796939E-01 + 8 -0.11061011E+04 0.89879912E-03 0.52806057E-02 + 9 -0.11061019E+04 -0.85835878E-03 0.36967925E-02 + 10 -0.11061020E+04 -0.93933734E-05 0.10164655E-01 + 11 -0.11061018E+04 0.10521055E-03 0.26721909E-03 + 12 -0.11061020E+04 -0.13926797E-03 0.27540501E-02 + 13 -0.11061020E+04 0.10931313E-04 0.21933988E-03 + 14 -0.11061020E+04 -0.11011763E-04 0.37518691E-02 + 15 -0.11061020E+04 0.31530863E-04 0.19472779E-03 + 16 -0.11061020E+04 -0.31525703E-04 0.65110296E-03 + 17 -0.11061020E+04 0.75757134E-06 0.16849923E-03 + 18 -0.11061020E+04 -0.78273024E-06 0.50570495E-03 + 19 -0.11061020E+04 0.57487773E-06 0.63506194E-04 + 20 -0.11061020E+04 -0.60911066E-06 0.43258314E-04 + 21 -0.11061020E+04 -0.25611371E-08 0.11904892E-03 + 22 -0.11061020E+04 0.11460770E-07 0.18864324E-04 + 23 -0.11061020E+04 -0.14124907E-07 0.93292428E-05 + +Total Energy: -1106.1019854373 H -30098.5664 eV +Extrapolated to 0K: -1106.1098558035 H -30098.7806 eV +Total Mermin free energy: -1106.1177261697 H -30098.9947 eV +Force related energy: -1106.1177261697 H -30098.9947 eV + +Volume: 0.510736E+05 au^3 0.756833E+04 A^3 +Pressure: -0.171052E-07 au -0.503252E+06 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061177E+03 H energy change -3.8390478E-05 H +gradient norm 4.1094985E-03 H/a0 max. gradient 5.5897926E-04 H/a0 +step length 4.3378676E-02 a0 max. step 3.7971405E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 250 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061020E+04 0.00000000E+00 0.91328102E-02 + 2 -0.11061018E+04 0.17189281E-03 0.20734579E+00 + 3 -0.11060090E+04 0.92776875E-01 0.30374464E-01 + 4 -0.11060992E+04 -0.90181262E-01 0.12502573E-01 + 5 -0.11061017E+04 -0.24753309E-02 0.36063157E-01 + 6 -0.11060999E+04 0.18070911E-02 0.23584072E-02 + 7 -0.11061020E+04 -0.21245881E-02 0.33224397E-01 + 8 -0.11060990E+04 0.29882233E-02 0.88633590E-02 + 9 -0.11061019E+04 -0.28371271E-02 0.39513356E-02 + 10 -0.11061020E+04 -0.13078926E-03 0.14747774E-01 + 11 -0.11061018E+04 0.23571577E-03 0.45732489E-03 + 12 -0.11061020E+04 -0.26231888E-03 0.47680433E-02 + 13 -0.11061020E+04 0.30839727E-04 0.38910540E-03 + 14 -0.11061020E+04 -0.30807002E-04 0.48503816E-02 + 15 -0.11061020E+04 0.60608514E-04 0.29020188E-03 + 16 -0.11061020E+04 -0.60803755E-04 0.17435461E-02 + 17 -0.11061020E+04 0.86847169E-05 0.20069550E-03 + 18 -0.11061020E+04 -0.87553619E-05 0.87607773E-03 + 19 -0.11061020E+04 0.79929100E-06 0.80131402E-04 + 20 -0.11061020E+04 -0.84541580E-06 0.37353010E-03 + 21 -0.11061020E+04 0.18459946E-06 0.34855130E-04 + 22 -0.11061020E+04 -0.19487766E-06 0.27190806E-04 + 23 -0.11061020E+04 -0.20597781E-08 0.95975000E-05 + +Total Energy: -1106.1020173465 H -30098.5673 eV +Extrapolated to 0K: -1106.1098876170 H -30098.7815 eV +Total Mermin free energy: -1106.1177578875 H -30098.9956 eV +Force related energy: -1106.1177578875 H -30098.9956 eV + +Volume: 0.510729E+05 au^3 0.756823E+04 A^3 +Pressure: 0.725812E-07 au 0.213541E+07 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061178E+03 H energy change -3.1717761E-05 H +gradient norm 3.9501880E-03 H/a0 max. gradient 4.1092791E-04 H/a0 +step length 6.5936834E-02 a0 max. step 5.1187144E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 251 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061020E+04 0.00000000E+00 0.98106990E-02 + 2 -0.11061018E+04 0.22705044E-03 0.21368272E+00 + 3 -0.11059932E+04 0.10863899E+00 0.33344451E-01 + 4 -0.11060984E+04 -0.10529070E+00 0.11646346E-01 + 5 -0.11061017E+04 -0.32902127E-02 0.36241133E-01 + 6 -0.11060997E+04 0.20193802E-02 0.15978423E-02 + 7 -0.11061020E+04 -0.23113821E-02 0.33659846E-01 + 8 -0.11060988E+04 0.32037960E-02 0.29923635E-02 + 9 -0.11061020E+04 -0.31896502E-02 0.68638327E-02 + 10 -0.11061019E+04 0.91523131E-04 0.71560986E-02 + 11 -0.11061020E+04 -0.59507140E-04 0.47951593E-03 + 12 -0.11061020E+04 -0.50653399E-04 0.56209758E-02 + 13 -0.11061020E+04 0.62087491E-04 0.71252062E-03 + 14 -0.11061020E+04 -0.61546236E-04 0.18266450E-02 + 15 -0.11061020E+04 0.32854477E-05 0.14055160E-03 + 16 -0.11061020E+04 -0.40390125E-05 0.49138248E-03 + 17 -0.11061020E+04 0.55467285E-06 0.24888783E-03 + 18 -0.11061020E+04 -0.50370522E-06 0.48222570E-03 + 19 -0.11061020E+04 0.13210456E-06 0.10969989E-03 + 20 -0.11061020E+04 -0.19484946E-06 0.19507091E-03 + 21 -0.11061020E+04 0.27687975E-07 0.16971451E-03 + 22 -0.11061020E+04 -0.15301566E-07 0.23295058E-04 + 23 -0.11061020E+04 -0.32470325E-07 0.13643229E-04 + 24 -0.11061020E+04 0.26279849E-08 0.95614974E-05 + +Total Energy: -1106.1020289640 H -30098.5676 eV +Extrapolated to 0K: -1106.1098991420 H -30098.7818 eV +Total Mermin free energy: -1106.1177693200 H -30098.9959 eV +Force related energy: -1106.1177693200 H -30098.9959 eV + +Volume: 0.510779E+05 au^3 0.756897E+04 A^3 +Pressure: 0.166644E-06 au 0.490284E+07 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061178E+03 H energy change -1.1432563E-05 H +gradient norm 3.8495932E-03 H/a0 max. gradient 4.7668614E-04 H/a0 +step length 6.0712876E-02 a0 max. step 6.5805522E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 252 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061020E+04 0.00000000E+00 0.10506580E-01 + 2 -0.11061018E+04 0.22621844E-03 0.19995863E+00 + 3 -0.11060012E+04 0.10062706E+00 0.36236336E-01 + 4 -0.11060974E+04 -0.96243612E-01 0.10380276E-01 + 5 -0.11061018E+04 -0.43921280E-02 0.36728687E-01 + 6 -0.11060993E+04 0.25470555E-02 0.14874944E-02 + 7 -0.11061020E+04 -0.27666944E-02 0.33442043E-01 + 8 -0.11061004E+04 0.15981058E-02 0.82967272E-02 + 9 -0.11061019E+04 -0.14179355E-02 0.37729261E-02 + 10 -0.11061020E+04 -0.15853989E-03 0.94983636E-02 + 11 -0.11061018E+04 0.15991128E-03 0.41734583E-03 + 12 -0.11061020E+04 -0.18585079E-03 0.53381966E-02 + 13 -0.11061020E+04 0.42759464E-04 0.90925387E-03 + 14 -0.11061020E+04 -0.41426827E-04 0.26935972E-02 + 15 -0.11061020E+04 0.15790921E-04 0.17390733E-03 + 16 -0.11061020E+04 -0.17376679E-04 0.10500797E-02 + 17 -0.11061020E+04 0.19545112E-05 0.15494590E-03 + 18 -0.11061020E+04 -0.19234205E-05 0.11211251E-02 + 19 -0.11061020E+04 0.15225978E-05 0.93335639E-04 + 20 -0.11061020E+04 -0.15665639E-05 0.12971960E-02 + 21 -0.11061020E+04 0.17542498E-05 0.58325961E-04 + 22 -0.11061020E+04 -0.17580060E-05 0.18195155E-04 + 23 -0.11061020E+04 -0.50438302E-08 0.14931158E-04 + 24 -0.11061020E+04 0.26454927E-08 0.44777923E-05 + +Total Energy: -1106.1020356487 H -30098.5678 eV +Extrapolated to 0K: -1106.1099057375 H -30098.7819 eV +Total Mermin free energy: -1106.1177758263 H -30098.9961 eV +Force related energy: -1106.1177758263 H -30098.9961 eV + +Volume: 0.510845E+05 au^3 0.756994E+04 A^3 +Pressure: 0.102872E-06 au 0.302660E+07 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061178E+03 H energy change -6.5062950E-06 H +gradient norm 3.8983850E-03 H/a0 max. gradient 6.9197653E-04 H/a0 +step length 7.6657386E-02 a0 max. step 9.1013792E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 253 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061020E+04 0.00000000E+00 0.72079419E-02 + 2 -0.11061019E+04 0.96671976E-04 0.12554658E+00 + 3 -0.11060737E+04 0.28189383E-01 0.19774908E-01 + 4 -0.11061012E+04 -0.27464576E-01 0.99969344E-02 + 5 -0.11061017E+04 -0.52831060E-03 0.42185926E-01 + 6 -0.11060988E+04 0.29731617E-02 0.15375432E-02 + 7 -0.11061020E+04 -0.32456139E-02 0.20748616E-01 + 8 -0.11061015E+04 0.50935017E-03 0.38362377E-02 + 9 -0.11061020E+04 -0.47638143E-03 0.76349021E-02 + 10 -0.11061019E+04 0.49572703E-04 0.51289119E-02 + 11 -0.11061020E+04 -0.19443358E-04 0.77228356E-03 + 12 -0.11061020E+04 -0.65695194E-04 0.53724668E-02 + 13 -0.11061020E+04 0.43707429E-04 0.29534462E-03 + 14 -0.11061020E+04 -0.44375104E-04 0.54016529E-02 + 15 -0.11061019E+04 0.68356423E-04 0.23963121E-03 + 16 -0.11061020E+04 -0.68471483E-04 0.81588266E-03 + 17 -0.11061020E+04 0.79478173E-06 0.26975911E-03 + 18 -0.11061020E+04 -0.75340949E-06 0.18030544E-02 + 19 -0.11061020E+04 0.32997509E-05 0.97559724E-04 + 20 -0.11061020E+04 -0.33969948E-05 0.75897826E-03 + 21 -0.11061020E+04 0.83476652E-06 0.13540816E-03 + 22 -0.11061020E+04 -0.82689235E-06 0.23274704E-04 + 23 -0.11061020E+04 -0.12836381E-07 0.17102425E-04 + 24 -0.11061020E+04 -0.25338522E-08 0.73570588E-05 + +Total Energy: -1106.1020183770 H -30098.5673 eV +Extrapolated to 0K: -1106.1098885305 H -30098.7815 eV +Total Mermin free energy: -1106.1177586839 H -30098.9956 eV +Force related energy: -1106.1177586839 H -30098.9956 eV + +Volume: 0.510974E+05 au^3 0.757186E+04 A^3 +Pressure: -0.585551E-08 au -0.172275E+06 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061178E+03 H energy change 1.7142380E-05 H +gradient norm 3.9915845E-03 H/a0 max. gradient 6.5994282E-04 H/a0 +step length 1.1850376E-01 a0 max. step 8.6337291E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 254 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061020E+04 0.00000000E+00 0.60147475E-02 + 2 -0.11061019E+04 0.74123532E-04 0.10352526E+00 + 3 -0.11060805E+04 0.21435488E-01 0.20516609E-01 + 4 -0.11061009E+04 -0.20430824E-01 0.72079819E-02 + 5 -0.11061018E+04 -0.90395633E-03 0.33335252E-01 + 6 -0.11060992E+04 0.26002023E-02 0.12090320E-02 + 7 -0.11061020E+04 -0.27609683E-02 0.17565408E-01 + 8 -0.11061017E+04 0.34503559E-03 0.28236275E-02 + 9 -0.11061020E+04 -0.32885609E-03 0.67295580E-02 + 10 -0.11061019E+04 0.98809356E-04 0.11985172E-02 + 11 -0.11061020E+04 -0.11509195E-03 0.26143078E-02 + 12 -0.11061020E+04 0.88495499E-05 0.62915745E-02 + 13 -0.11061020E+04 0.26477148E-04 0.59408520E-03 + 14 -0.11061020E+04 -0.37653115E-04 0.58787472E-02 + 15 -0.11061019E+04 0.79087559E-04 0.22209067E-03 + 16 -0.11061020E+04 -0.79208101E-04 0.29880716E-03 + 17 -0.11061020E+04 0.22601398E-07 0.92465966E-03 + 18 -0.11061020E+04 0.93262406E-06 0.94825333E-03 + 19 -0.11061020E+04 0.18816741E-06 0.17598735E-03 + 20 -0.11061020E+04 -0.11870511E-05 0.32149930E-03 + 21 -0.11061020E+04 0.10419717E-06 0.20777595E-03 + 22 -0.11061020E+04 -0.85103238E-07 0.15326119E-04 + 23 -0.11061020E+04 -0.65947233E-07 0.14982067E-04 + 24 -0.11061020E+04 -0.23296707E-08 0.36059021E-05 + +Total Energy: -1106.1020069554 H -30098.5670 eV +Extrapolated to 0K: -1106.1098771798 H -30098.7812 eV +Total Mermin free energy: -1106.1177474043 H -30098.9953 eV +Force related energy: -1106.1177474043 H -30098.9953 eV + +Volume: 0.511081E+05 au^3 0.757343E+04 A^3 +Pressure: -0.147643E-06 au -0.434379E+07 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061177E+03 H energy change 1.1279654E-05 H +gradient norm 3.5822413E-03 H/a0 max. gradient 3.4048202E-04 H/a0 +step length 1.1863758E-01 a0 max. step 7.6599249E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 255 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061020E+04 0.00000000E+00 0.42273644E-02 + 2 -0.11061019E+04 0.69993302E-04 0.73232988E-01 + 3 -0.11060825E+04 0.19420143E-01 0.20077033E-01 + 4 -0.11061006E+04 -0.18120330E-01 0.41418356E-02 + 5 -0.11061019E+04 -0.12849021E-02 0.87174567E-02 + 6 -0.11061018E+04 0.10652208E-03 0.47325360E-02 + 7 -0.11061019E+04 -0.12785472E-03 0.15222637E-01 + 8 -0.11061016E+04 0.37005720E-03 0.17220852E-02 + 9 -0.11061020E+04 -0.40814311E-03 0.36428026E-02 + 10 -0.11061020E+04 0.21818678E-04 0.54859120E-03 + 11 -0.11061020E+04 -0.25911572E-04 0.39664378E-02 + 12 -0.11061020E+04 0.18135445E-04 0.16942484E-02 + 13 -0.11061020E+04 -0.15022001E-04 0.79470777E-03 + 14 -0.11061020E+04 -0.26998216E-05 0.34769553E-02 + 15 -0.11061020E+04 0.23909684E-04 0.20200095E-03 + 16 -0.11061020E+04 -0.24612156E-04 0.12021240E-03 + 17 -0.11061020E+04 -0.67856945E-07 0.12230815E-02 + 18 -0.11061020E+04 0.19990243E-05 0.21743311E-03 + 19 -0.11061020E+04 -0.19532295E-05 0.45363258E-03 + 20 -0.11061020E+04 0.73732281E-07 0.12539071E-03 + 21 -0.11061020E+04 -0.12416808E-06 0.26838471E-03 + 22 -0.11061020E+04 0.10459098E-06 0.20758356E-04 + 23 -0.11061020E+04 -0.12634609E-06 0.23259695E-04 + 24 -0.11061020E+04 -0.22364475E-08 0.19046617E-05 + +Total Energy: -1106.1019859475 H -30098.5664 eV +Extrapolated to 0K: -1106.1098562683 H -30098.7806 eV +Total Mermin free energy: -1106.1177265890 H -30098.9948 eV +Force related energy: -1106.1177265890 H -30098.9948 eV + +Volume: 0.511204E+05 au^3 0.757526E+04 A^3 +Pressure: -0.204680E-06 au -0.602189E+07 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061177E+03 H energy change 2.0815286E-05 H +gradient norm 3.1554662E-03 H/a0 max. gradient 3.7188237E-04 H/a0 +step length 9.4176474E-02 a0 max. step 6.2441727E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 256 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061020E+04 0.00000000E+00 0.52846272E-02 + 2 -0.11061020E+04 0.28256372E-04 0.93090345E-01 + 3 -0.11060867E+04 0.15231821E-01 0.18450959E-01 + 4 -0.11061011E+04 -0.14389726E-01 0.39520412E-02 + 5 -0.11061020E+04 -0.84455046E-03 0.13856228E-01 + 6 -0.11061015E+04 0.46525716E-03 0.16312134E-02 + 7 -0.11061020E+04 -0.50066757E-03 0.15783767E-01 + 8 -0.11061015E+04 0.53737281E-03 0.23761754E-02 + 9 -0.11061020E+04 -0.53558999E-03 0.24463748E-02 + 10 -0.11061020E+04 -0.86565865E-06 0.48709095E-03 + 11 -0.11061020E+04 -0.69675425E-05 0.12172110E-02 + 12 -0.11061020E+04 0.23046725E-05 0.13566152E-02 + 13 -0.11061020E+04 -0.61269134E-06 0.32692742E-03 + 14 -0.11061020E+04 -0.18339347E-05 0.12027342E-02 + 15 -0.11061020E+04 0.13502445E-05 0.87797827E-04 + 16 -0.11061020E+04 -0.16218823E-05 0.12424625E-03 + 17 -0.11061020E+04 0.26157068E-08 0.23983506E-03 + 18 -0.11061020E+04 0.62688514E-07 0.42571434E-03 + 19 -0.11061020E+04 0.25156533E-06 0.57447183E-04 + 20 -0.11061020E+04 -0.32307503E-06 0.72940045E-04 + 21 -0.11061020E+04 0.75567641E-08 0.92055195E-04 + 22 -0.11061020E+04 0.39813131E-08 0.10632466E-04 + 23 -0.11061020E+04 -0.14808165E-07 0.70639659E-05 + +Total Energy: -1106.1020020316 H -30098.5669 eV +Extrapolated to 0K: -1106.1098723700 H -30098.7810 eV +Total Mermin free energy: -1106.1177427084 H -30098.9952 eV +Force related energy: -1106.1177427084 H -30098.9952 eV + +Volume: 0.511210E+05 au^3 0.757535E+04 A^3 +Pressure: -0.217078E-06 au -0.638666E+07 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061177E+03 H energy change -1.6119350E-05 H +gradient norm 3.0133702E-03 H/a0 max. gradient 4.3183660E-04 H/a0 +step length 2.1725283E-02 a0 max. step 1.9816695E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 257 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061020E+04 0.00000000E+00 0.55342256E-02 + 2 -0.11061020E+04 0.23225356E-04 0.98349127E-01 + 3 -0.11060900E+04 0.11979681E-01 0.14357758E-01 + 4 -0.11061017E+04 -0.11661921E-01 0.57671142E-02 + 5 -0.11061019E+04 -0.27265076E-03 0.21123405E-01 + 6 -0.11061011E+04 0.80911298E-03 0.14839925E-02 + 7 -0.11061020E+04 -0.88726215E-03 0.12508621E-01 + 8 -0.11061017E+04 0.31180136E-03 0.35644965E-02 + 9 -0.11061020E+04 -0.29065243E-03 0.21986656E-02 + 10 -0.11061020E+04 -0.19738205E-04 0.12006412E-02 + 11 -0.11061020E+04 -0.53578590E-05 0.76017936E-03 + 12 -0.11061020E+04 -0.10507160E-05 0.26578933E-02 + 13 -0.11061020E+04 0.78291457E-05 0.21260797E-03 + 14 -0.11061020E+04 -0.85205832E-05 0.19507916E-02 + 15 -0.11061020E+04 0.77979614E-05 0.87366950E-04 + 16 -0.11061020E+04 -0.79008191E-05 0.32401187E-03 + 17 -0.11061020E+04 0.19848244E-06 0.11562512E-03 + 18 -0.11061020E+04 -0.19066238E-06 0.55938531E-03 + 19 -0.11061020E+04 0.49793357E-06 0.41800523E-04 + 20 -0.11061020E+04 -0.50471044E-06 0.11648584E-03 + 21 -0.11061020E+04 0.15206069E-07 0.99402002E-04 + 22 -0.11061020E+04 0.18576429E-08 0.16638634E-04 + 23 -0.11061020E+04 -0.16763806E-07 0.92811330E-05 + +Total Energy: -1106.1020176386 H -30098.5673 eV +Extrapolated to 0K: -1106.1098879958 H -30098.7815 eV +Total Mermin free energy: -1106.1177583530 H -30098.9956 eV +Force related energy: -1106.1177583530 H -30098.9956 eV + +Volume: 0.511214E+05 au^3 0.757541E+04 A^3 +Pressure: -0.153915E-06 au -0.452833E+07 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061178E+03 H energy change -1.5644594E-05 H +gradient norm 3.0535633E-03 H/a0 max. gradient 4.1612770E-04 H/a0 +step length 2.7263102E-02 a0 max. step 2.7159346E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 258 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061020E+04 0.00000000E+00 0.54271802E-02 + 2 -0.11061020E+04 0.32168475E-04 0.95015393E-01 + 3 -0.11060883E+04 0.13653292E-01 0.10829880E-01 + 4 -0.11061017E+04 -0.13405717E-01 0.71123547E-02 + 5 -0.11061019E+04 -0.14496915E-03 0.92301224E-02 + 6 -0.11061018E+04 0.40431915E-04 0.21818068E-02 + 7 -0.11061020E+04 -0.17580764E-03 0.13325206E-01 + 8 -0.11061017E+04 0.32659893E-03 0.45672111E-02 + 9 -0.11061020E+04 -0.30692925E-03 0.21526025E-02 + 10 -0.11061020E+04 -0.26971435E-04 0.99298710E-03 + 11 -0.11061020E+04 -0.47971309E-05 0.82233511E-03 + 12 -0.11061020E+04 -0.17931370E-07 0.92808269E-03 + 13 -0.11061020E+04 0.13777842E-05 0.35108880E-03 + 14 -0.11061020E+04 -0.21358765E-05 0.22978113E-02 + 15 -0.11061020E+04 0.11039541E-04 0.13630696E-03 + 16 -0.11061020E+04 -0.11242811E-04 0.50759266E-03 + 17 -0.11061020E+04 0.16668037E-06 0.67037059E-04 + 18 -0.11061020E+04 -0.18601145E-06 0.52027608E-03 + 19 -0.11061020E+04 0.46775335E-06 0.43281602E-04 + 20 -0.11061020E+04 -0.46681703E-06 0.37513382E-03 + 21 -0.11061020E+04 0.15153819E-06 0.33763201E-04 + 22 -0.11061020E+04 -0.15000069E-06 0.16078043E-04 + 23 -0.11061020E+04 -0.15161277E-08 0.79964974E-05 + +Total Energy: -1106.1020313396 H -30098.5677 eV +Extrapolated to 0K: -1106.1099017008 H -30098.7818 eV +Total Mermin free energy: -1106.1177720621 H -30098.9960 eV +Force related energy: -1106.1177720621 H -30098.9960 eV + +Volume: 0.511217E+05 au^3 0.757546E+04 A^3 +Pressure: -0.923617E-07 au -0.271737E+07 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061178E+03 H energy change -1.3709111E-05 H +gradient norm 3.0389339E-03 H/a0 max. gradient 3.1892526E-04 H/a0 +step length 2.9381390E-02 a0 max. step 2.6299592E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 259 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061020E+04 0.00000000E+00 0.89826571E-02 + 2 -0.11061019E+04 0.12894481E-03 0.15649481E+00 + 3 -0.11060636E+04 0.38308071E-01 0.12467765E-01 + 4 -0.11061017E+04 -0.38081396E-01 0.12163829E-01 + 5 -0.11061017E+04 -0.58095754E-04 0.38757613E-01 + 6 -0.11060992E+04 0.25374749E-02 0.80932540E-03 + 7 -0.11061020E+04 -0.28356120E-02 0.13452108E-01 + 8 -0.11061018E+04 0.27308301E-03 0.22032405E-02 + 9 -0.11061020E+04 -0.26417021E-03 0.11352773E-01 + 10 -0.11061017E+04 0.35082479E-03 0.18413034E-02 + 11 -0.11061020E+04 -0.35355964E-03 0.11249780E-02 + 12 -0.11061020E+04 -0.38785608E-05 0.55507179E-02 + 13 -0.11061020E+04 0.23816057E-04 0.40592205E-03 + 14 -0.11061020E+04 -0.26150926E-04 0.14805627E-02 + 15 -0.11061020E+04 0.43190648E-05 0.50624916E-03 + 16 -0.11061020E+04 -0.40720931E-05 0.12629455E-03 + 17 -0.11061020E+04 -0.38300777E-06 0.61508042E-03 + 18 -0.11061020E+04 0.39068459E-06 0.74025963E-04 + 19 -0.11061020E+04 -0.39659471E-06 0.34572041E-03 + 20 -0.11061020E+04 0.27692499E-06 0.23050719E-03 + 21 -0.11061020E+04 -0.23111625E-06 0.14788179E-03 + 22 -0.11061020E+04 -0.10284339E-07 0.17510056E-04 + 23 -0.11061020E+04 -0.42289230E-07 0.17608804E-04 + 24 -0.11061020E+04 -0.40699888E-09 0.90046145E-05 + +Total Energy: -1106.1020321388 H -30098.5677 eV +Extrapolated to 0K: -1106.1099024846 H -30098.7819 eV +Total Mermin free energy: -1106.1177728304 H -30098.9960 eV +Force related energy: -1106.1177728304 H -30098.9960 eV + +Volume: 0.511272E+05 au^3 0.757627E+04 A^3 +Pressure: -0.771279E-07 au -0.226918E+07 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061178E+03 H energy change -7.6837659E-07 H +gradient norm 3.0558470E-03 H/a0 max. gradient 3.2483964E-04 H/a0 +step length 7.5461653E-02 a0 max. step 4.7730461E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 260 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061020E+04 0.00000000E+00 0.10460493E-01 + 2 -0.11061018E+04 0.19783232E-03 0.17729917E+00 + 3 -0.11060477E+04 0.54137270E-01 0.71390745E-02 + 4 -0.11061019E+04 -0.54185824E-01 0.18248800E-01 + 5 -0.11061013E+04 0.59467273E-03 0.95297285E-02 + 6 -0.11061018E+04 -0.49179478E-03 0.43539697E-02 + 7 -0.11061020E+04 -0.20106581E-03 0.73657529E-02 + 8 -0.11061019E+04 0.42945620E-04 0.13992418E-02 + 9 -0.11061020E+04 -0.88053020E-04 0.94079931E-02 + 10 -0.11061019E+04 0.14866281E-03 0.10024114E-02 + 11 -0.11061020E+04 -0.15102360E-03 0.32714249E-02 + 12 -0.11061020E+04 0.16401163E-04 0.31938401E-02 + 13 -0.11061020E+04 -0.64708945E-05 0.54372639E-03 + 14 -0.11061020E+04 -0.10623013E-04 0.47984125E-03 + 15 -0.11061020E+04 -0.13909835E-06 0.18309812E-02 + 16 -0.11061020E+04 0.73301162E-05 0.14924415E-03 + 17 -0.11061020E+04 -0.77093282E-05 0.96180461E-03 + 18 -0.11061020E+04 0.11318332E-05 0.41126572E-03 + 19 -0.11061020E+04 -0.88968295E-06 0.21724162E-03 + 20 -0.11061020E+04 -0.18334549E-06 0.10999033E-03 + 21 -0.11061020E+04 -0.55104465E-07 0.39018109E-03 + 22 -0.11061020E+04 0.19089566E-06 0.25202969E-04 + 23 -0.11061020E+04 -0.20908510E-06 0.16756659E-04 + 24 -0.11061020E+04 -0.10741132E-08 0.11460582E-04 + 25 -0.11061020E+04 -0.20925199E-08 0.39163013E-05 + +Total Energy: -1106.1020297455 H -30098.5676 eV +Extrapolated to 0K: -1106.1099001040 H -30098.7818 eV +Total Mermin free energy: -1106.1177704625 H -30098.9960 eV +Force related energy: -1106.1177704625 H -30098.9960 eV + +Volume: 0.511329E+05 au^3 0.757712E+04 A^3 +Pressure: -0.821840E-07 au -0.241794E+07 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061178E+03 H energy change 2.3679384E-06 H +gradient norm 3.0145231E-03 H/a0 max. gradient 4.6501201E-04 H/a0 +step length 8.6055738E-02 a0 max. step 6.3458602E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 261 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061020E+04 0.00000000E+00 0.11099933E-01 + 2 -0.11061018E+04 0.20128086E-03 0.18925581E+00 + 3 -0.11060422E+04 0.59614968E-01 0.21382958E-01 + 4 -0.11061013E+04 -0.59061136E-01 0.13064437E-01 + 5 -0.11061017E+04 -0.44368918E-03 0.40349677E-01 + 6 -0.11060991E+04 0.25745365E-02 0.73643951E-03 + 7 -0.11061020E+04 -0.28916090E-02 0.18755607E-01 + 8 -0.11061016E+04 0.41337026E-03 0.34000109E-02 + 9 -0.11061020E+04 -0.38659583E-03 0.66446312E-02 + 10 -0.11061019E+04 0.74331670E-04 0.15885645E-02 + 11 -0.11061020E+04 -0.99408002E-04 0.10507036E-02 + 12 -0.11061020E+04 -0.17889040E-05 0.46841667E-02 + 13 -0.11061020E+04 0.29442306E-04 0.30620296E-03 + 14 -0.11061020E+04 -0.30719678E-04 0.21073684E-02 + 15 -0.11061020E+04 0.99403037E-05 0.35152967E-03 + 16 -0.11061020E+04 -0.98530752E-05 0.67074273E-03 + 17 -0.11061020E+04 0.20583730E-06 0.21682071E-03 + 18 -0.11061020E+04 -0.37577524E-06 0.48843798E-03 + 19 -0.11061020E+04 0.28983777E-06 0.16747105E-03 + 20 -0.11061020E+04 -0.28978161E-06 0.90445191E-03 + 21 -0.11061020E+04 0.97532825E-06 0.35702451E-04 + 22 -0.11061020E+04 -0.10124484E-05 0.15663160E-04 + 23 -0.11061020E+04 0.48385118E-09 0.15241664E-04 + 24 -0.11061020E+04 0.11118573E-09 0.88529850E-05 + +Total Energy: -1106.1020368836 H -30098.5678 eV +Extrapolated to 0K: -1106.1099072759 H -30098.7820 eV +Total Mermin free energy: -1106.1177776682 H -30098.9962 eV +Force related energy: -1106.1177776682 H -30098.9962 eV + +Volume: 0.511358E+05 au^3 0.757754E+04 A^3 +Pressure: -0.142573E-06 au -0.419464E+07 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061178E+03 H energy change -7.2056607E-06 H +gradient norm 2.8673337E-03 H/a0 max. gradient 4.7137161E-04 H/a0 +step length 6.4183460E-02 a0 max. step 5.9936701E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 262 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061020E+04 0.00000000E+00 0.97400083E-02 + 2 -0.11061019E+04 0.17546150E-03 0.16386889E+00 + 3 -0.11060521E+04 0.49786455E-01 0.12891155E-01 + 4 -0.11061018E+04 -0.49734405E-01 0.21313167E-01 + 5 -0.11061013E+04 0.48617658E-03 0.27311201E-01 + 6 -0.11061009E+04 0.46463896E-03 0.14748375E-02 + 7 -0.11061020E+04 -0.11775971E-02 0.17324376E-01 + 8 -0.11061016E+04 0.40606234E-03 0.21753233E-02 + 9 -0.11061020E+04 -0.39966259E-03 0.77823483E-02 + 10 -0.11061019E+04 0.12653481E-03 0.26424080E-02 + 11 -0.11061020E+04 -0.12893718E-03 0.39025412E-03 + 12 -0.11061020E+04 -0.78299315E-05 0.29095879E-02 + 13 -0.11061020E+04 0.22327080E-04 0.19369008E-03 + 14 -0.11061020E+04 -0.22639141E-04 0.12599348E-02 + 15 -0.11061020E+04 0.37424797E-05 0.35782216E-03 + 16 -0.11061020E+04 -0.35791786E-05 0.17523274E-02 + 17 -0.11061020E+04 0.30176370E-05 0.79805278E-04 + 18 -0.11061020E+04 -0.32214255E-05 0.50523308E-03 + 19 -0.11061020E+04 0.24995848E-06 0.14098247E-03 + 20 -0.11061020E+04 -0.24151768E-06 0.80633347E-03 + 21 -0.11061020E+04 0.11453865E-05 0.40228326E-04 + 22 -0.11061020E+04 -0.11567088E-05 0.13886236E-04 + 23 -0.11061020E+04 0.22039330E-08 0.17685903E-04 + 24 -0.11061020E+04 -0.38608050E-09 0.64156384E-05 + +Total Energy: -1106.1020403422 H -30098.5679 eV +Extrapolated to 0K: -1106.1099108181 H -30098.7821 eV +Total Mermin free energy: -1106.1177812940 H -30098.9962 eV +Force related energy: -1106.1177812940 H -30098.9962 eV + +Volume: 0.511390E+05 au^3 0.757803E+04 A^3 +Pressure: -0.213204E-06 au -0.627268E+07 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061178E+03 H energy change -3.6258671E-06 H +gradient norm 2.7255033E-03 H/a0 max. gradient 2.8536204E-04 H/a0 +step length 6.0908626E-02 a0 max. step 3.7836190E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 263 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061020E+04 0.00000000E+00 0.95146274E-02 + 2 -0.11061019E+04 0.13901475E-03 0.16268545E+00 + 3 -0.11060590E+04 0.42917108E-01 0.11205052E-01 + 4 -0.11061019E+04 -0.42876614E-01 0.16575982E-01 + 5 -0.11061017E+04 0.16548318E-03 0.30220122E-01 + 6 -0.11061005E+04 0.11610669E-02 0.10119328E-02 + 7 -0.11061021E+04 -0.15159231E-02 0.14599044E-01 + 8 -0.11061018E+04 0.25906221E-03 0.56049099E-03 + 9 -0.11061021E+04 -0.26072496E-03 0.12938978E-01 + 10 -0.11061018E+04 0.22359938E-03 0.20994781E-02 + 11 -0.11061020E+04 -0.21813742E-03 0.48602762E-03 + 12 -0.11061021E+04 -0.54611987E-05 0.20176067E-02 + 13 -0.11061020E+04 0.98844384E-05 0.97156602E-04 + 14 -0.11061021E+04 -0.10419010E-04 0.49353402E-03 + 15 -0.11061021E+04 0.55405985E-06 0.26770830E-03 + 16 -0.11061021E+04 -0.41336421E-06 0.93667310E-03 + 17 -0.11061021E+04 0.54632869E-06 0.60228511E-04 + 18 -0.11061021E+04 -0.70277156E-06 0.27464499E-03 + 19 -0.11061021E+04 0.10703184E-06 0.93367271E-04 + 20 -0.11061021E+04 -0.10717349E-06 0.38470567E-03 + 21 -0.11061021E+04 0.24052406E-06 0.46410954E-04 + 22 -0.11061021E+04 -0.24217502E-06 0.14887966E-04 + 23 -0.11061021E+04 0.98634700E-09 0.18080298E-04 + 24 -0.11061021E+04 -0.76170181E-09 0.53341613E-05 + +Total Energy: -1106.1020524220 H -30098.5682 eV +Extrapolated to 0K: -1106.1099229167 H -30098.7824 eV +Total Mermin free energy: -1106.1177934113 H -30098.9966 eV +Force related energy: -1106.1177934113 H -30098.9966 eV + +Volume: 0.511394E+05 au^3 0.757809E+04 A^3 +Pressure: -0.256401E-06 au -0.754359E+07 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061178E+03 H energy change -1.2117317E-05 H +gradient norm 2.6574638E-03 H/a0 max. gradient 2.3538292E-04 H/a0 +step length 1.8206297E-02 a0 max. step 1.7393403E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 264 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061021E+04 0.00000000E+00 0.93540877E-02 + 2 -0.11061019E+04 0.15686765E-03 0.15670408E+00 + 3 -0.11060532E+04 0.48696688E-01 0.19361640E-01 + 4 -0.11061011E+04 -0.47897394E-01 0.86229196E-02 + 5 -0.11061018E+04 -0.75232973E-03 0.14631165E-01 + 6 -0.11061017E+04 0.19650390E-03 0.13447216E-02 + 7 -0.11061021E+04 -0.40904024E-03 0.19432477E-01 + 8 -0.11061017E+04 0.37528929E-03 0.30004739E-02 + 9 -0.11061020E+04 -0.35313158E-03 0.31105425E-02 + 10 -0.11061020E+04 -0.42390782E-05 0.15966794E-02 + 11 -0.11061021E+04 -0.18767977E-04 0.52603821E-03 + 12 -0.11061021E+04 -0.24257049E-05 0.63069825E-03 + 13 -0.11061021E+04 0.97392035E-06 0.25952705E-03 + 14 -0.11061021E+04 -0.12178800E-05 0.11615326E-02 + 15 -0.11061021E+04 0.24523119E-05 0.16796313E-03 + 16 -0.11061021E+04 -0.25126146E-05 0.64116993E-03 + 17 -0.11061021E+04 0.62015988E-06 0.66441471E-04 + 18 -0.11061021E+04 -0.68348595E-06 0.14764904E-03 + 19 -0.11061021E+04 0.20656671E-07 0.85523154E-04 + 20 -0.11061021E+04 -0.14684474E-07 0.31858179E-03 + 21 -0.11061021E+04 0.21728579E-06 0.20826119E-04 + 22 -0.11061021E+04 -0.22183804E-06 0.15989229E-04 + 23 -0.11061021E+04 0.93473318E-09 0.89049340E-05 + +Total Energy: -1106.1020647677 H -30098.5686 eV +Extrapolated to 0K: -1106.1099352524 H -30098.7827 eV +Total Mermin free energy: -1106.1178057371 H -30098.9969 eV +Force related energy: -1106.1178057371 H -30098.9969 eV + +Volume: 0.511397E+05 au^3 0.757813E+04 A^3 +Pressure: -0.244444E-06 au -0.719179E+07 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061178E+03 H energy change -1.2325743E-05 H +gradient norm 2.7685180E-03 H/a0 max. gradient 4.4033564E-04 H/a0 +step length 2.3545174E-02 a0 max. step 2.2173442E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 265 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061021E+04 0.00000000E+00 0.78381281E-02 + 2 -0.11061020E+04 0.11446361E-03 0.13623173E+00 + 3 -0.11060564E+04 0.45529142E-01 0.30962601E-01 + 4 -0.11060990E+04 -0.42594660E-01 0.46831890E-02 + 5 -0.11061020E+04 -0.29978076E-02 0.11941840E-01 + 6 -0.11061016E+04 0.36419195E-03 0.12237758E-02 + 7 -0.11061021E+04 -0.42342295E-03 0.26020026E-01 + 8 -0.11061011E+04 0.97473576E-03 0.47368015E-02 + 9 -0.11061020E+04 -0.93355412E-03 0.18257336E-02 + 10 -0.11061021E+04 -0.41147353E-04 0.74231132E-03 + 11 -0.11061021E+04 -0.26764658E-05 0.10348659E-02 + 12 -0.11061021E+04 -0.13235604E-06 0.22699369E-02 + 13 -0.11061021E+04 0.81621433E-05 0.33578217E-03 + 14 -0.11061021E+04 -0.88680804E-05 0.74565307E-03 + 15 -0.11061021E+04 0.83541022E-06 0.17630996E-03 + 16 -0.11061021E+04 -0.10754445E-05 0.19394357E-03 + 17 -0.11061021E+04 -0.24985866E-07 0.16676504E-03 + 18 -0.11061021E+04 -0.15305886E-07 0.19000909E-03 + 19 -0.11061021E+04 0.61171249E-07 0.86642726E-04 + 20 -0.11061021E+04 -0.82679207E-07 0.37533358E-03 + 21 -0.11061021E+04 0.17956859E-06 0.21302707E-04 + 22 -0.11061021E+04 -0.18497985E-06 0.17528995E-04 + 23 -0.11061021E+04 0.38653525E-09 0.84771524E-05 + +Total Energy: -1106.1020766489 H -30098.5689 eV +Extrapolated to 0K: -1106.1099471017 H -30098.7831 eV +Total Mermin free energy: -1106.1178175545 H -30098.9972 eV +Force related energy: -1106.1178175545 H -30098.9972 eV + +Volume: 0.511401E+05 au^3 0.757819E+04 A^3 +Pressure: -0.195443E-06 au -0.575012E+07 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061178E+03 H energy change -1.1817420E-05 H +gradient norm 2.7564179E-03 H/a0 max. gradient 5.2299273E-04 H/a0 +step length 2.7366757E-02 a0 max. step 2.0329947E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 266 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061021E+04 0.00000000E+00 0.61636512E-02 + 2 -0.11061020E+04 0.12361111E-03 0.11112683E+00 + 3 -0.11060516E+04 0.50396504E-01 0.25399213E-01 + 4 -0.11060994E+04 -0.47820047E-01 0.49660791E-02 + 5 -0.11061020E+04 -0.26076391E-02 0.13917598E-01 + 6 -0.11061018E+04 0.17937135E-03 0.25684855E-02 + 7 -0.11061020E+04 -0.24437768E-03 0.24271346E-01 + 8 -0.11061005E+04 0.15488908E-02 0.15036391E-02 + 9 -0.11061021E+04 -0.15579999E-02 0.59557636E-02 + 10 -0.11061020E+04 0.29772569E-04 0.34026225E-03 + 11 -0.11061021E+04 -0.32356092E-04 0.35606685E-02 + 12 -0.11061020E+04 0.22161188E-04 0.22942843E-02 + 13 -0.11061021E+04 -0.12499875E-04 0.42792489E-03 + 14 -0.11061021E+04 -0.97266588E-05 0.18962863E-02 + 15 -0.11061021E+04 0.53343929E-05 0.20485226E-03 + 16 -0.11061021E+04 -0.55242231E-05 0.98136617E-04 + 17 -0.11061021E+04 -0.88692104E-07 0.60201420E-03 + 18 -0.11061021E+04 0.41331100E-06 0.10527518E-03 + 19 -0.11061021E+04 -0.41505882E-06 0.20008357E-03 + 20 -0.11061021E+04 0.54837983E-07 0.46448836E-04 + 21 -0.11061021E+04 -0.63348352E-07 0.20002419E-03 + 22 -0.11061021E+04 0.72230023E-07 0.22019845E-04 + 23 -0.11061021E+04 -0.74579475E-07 0.14523432E-04 + 24 -0.11061021E+04 -0.14622401E-08 0.10038493E-04 + 25 -0.11061021E+04 -0.28239810E-09 0.48698452E-05 + +Total Energy: -1106.1020612772 H -30098.5685 eV +Extrapolated to 0K: -1106.1099316929 H -30098.7827 eV +Total Mermin free energy: -1106.1178021087 H -30098.9968 eV +Force related energy: -1106.1178021087 H -30098.9968 eV + +Volume: 0.511488E+05 au^3 0.757947E+04 A^3 +Pressure: -0.139819E-06 au -0.411362E+07 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061178E+03 H energy change 1.5445854E-05 H +gradient norm 2.5354008E-03 H/a0 max. gradient 3.7217551E-04 H/a0 +step length 8.4622451E-02 a0 max. step 4.5174700E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 267 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061021E+04 0.00000000E+00 0.43699923E-02 + 2 -0.11061020E+04 0.37473877E-04 0.78474205E-01 + 3 -0.11060847E+04 0.17281648E-01 0.16064383E-01 + 4 -0.11061011E+04 -0.16376702E-01 0.40282181E-02 + 5 -0.11061020E+04 -0.88673544E-03 0.14164740E-01 + 6 -0.11061016E+04 0.42052730E-03 0.21625949E-02 + 7 -0.11061021E+04 -0.46895897E-03 0.23347664E-01 + 8 -0.11061011E+04 0.93544945E-03 0.12609504E-02 + 9 -0.11061021E+04 -0.93938216E-03 0.40217195E-02 + 10 -0.11061020E+04 0.12765068E-04 0.40869229E-03 + 11 -0.11061021E+04 -0.16098356E-04 0.22625192E-02 + 12 -0.11061021E+04 0.72078965E-05 0.10477973E-02 + 13 -0.11061021E+04 -0.55929718E-05 0.35002652E-03 + 14 -0.11061021E+04 -0.15672590E-05 0.19508552E-02 + 15 -0.11061021E+04 0.74710222E-05 0.18445984E-03 + 16 -0.11061021E+04 -0.76887036E-05 0.10582798E-03 + 17 -0.11061021E+04 -0.38587359E-07 0.30867907E-03 + 18 -0.11061021E+04 0.13216754E-06 0.47296814E-04 + 19 -0.11061021E+04 -0.13972590E-06 0.45949084E-03 + 20 -0.11061021E+04 0.28570821E-06 0.51415550E-04 + 21 -0.11061021E+04 -0.28652107E-06 0.26584167E-03 + 22 -0.11061021E+04 0.10799999E-06 0.30571995E-04 + 23 -0.11061021E+04 -0.11201496E-06 0.10739908E-04 + 24 -0.11061021E+04 -0.12225883E-08 0.76419936E-05 + +Total Energy: -1106.1020615125 H -30098.5685 eV +Extrapolated to 0K: -1106.1099318793 H -30098.7827 eV +Total Mermin free energy: -1106.1178022461 H -30098.9968 eV +Force related energy: -1106.1178022461 H -30098.9968 eV + +Volume: 0.511522E+05 au^3 0.757998E+04 A^3 +Pressure: -0.483343E-07 au -0.142204E+07 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061178E+03 H energy change -1.3742078E-07 H +gradient norm 2.2039834E-03 H/a0 max. gradient 1.7728507E-04 H/a0 +step length 6.2691687E-02 a0 max. step 4.7744862E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 268 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061021E+04 0.00000000E+00 0.33762672E-02 + 2 -0.11061020E+04 0.16658821E-04 0.84109564E-01 + 3 -0.11060867E+04 0.15379582E-01 0.76720249E-02 + 4 -0.11061019E+04 -0.15257872E-01 0.42404150E-02 + 5 -0.11061020E+04 -0.10945707E-03 0.13164375E-01 + 6 -0.11061018E+04 0.25686012E-03 0.94629032E-03 + 7 -0.11061021E+04 -0.29113717E-03 0.70425034E-02 + 8 -0.11061020E+04 0.93478066E-04 0.97850350E-03 + 9 -0.11061021E+04 -0.93476580E-04 0.41221062E-02 + 10 -0.11061020E+04 0.20822772E-04 0.30072265E-03 + 11 -0.11061021E+04 -0.22219243E-04 0.12071454E-02 + 12 -0.11061021E+04 0.26563644E-05 0.32337951E-03 + 13 -0.11061021E+04 -0.26775558E-05 0.32104581E-03 + 14 -0.11061021E+04 -0.27461738E-07 0.14940286E-02 + 15 -0.11061021E+04 0.58217504E-05 0.14162025E-03 + 16 -0.11061021E+04 -0.59558115E-05 0.64227206E-04 + 17 -0.11061021E+04 -0.14132183E-07 0.23774339E-03 + 18 -0.11061021E+04 0.81573035E-07 0.66259435E-04 + 19 -0.11061021E+04 -0.75424850E-07 0.26986326E-03 + 20 -0.11061021E+04 0.13429690E-06 0.27662729E-04 + 21 -0.11061021E+04 -0.13986141E-06 0.96247022E-04 + 22 -0.11061021E+04 0.14177203E-07 0.31290814E-04 + 23 -0.11061021E+04 -0.16432978E-07 0.10030625E-04 + 24 -0.11061021E+04 -0.72168405E-09 0.31670697E-05 + +Total Energy: -1106.1020684716 H -30098.5687 eV +Extrapolated to 0K: -1106.1099388334 H -30098.7828 eV +Total Mermin free energy: -1106.1178091952 H -30098.9970 eV +Force related energy: -1106.1178091952 H -30098.9970 eV + +Volume: 0.511523E+05 au^3 0.758000E+04 A^3 +Pressure: -0.150703E-07 au -0.443383E+06 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061178E+03 H energy change -6.9491264E-06 H +gradient norm 1.9949359E-03 H/a0 max. gradient 2.5792153E-04 H/a0 +step length 1.1009654E-02 a0 max. step 1.1805639E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 269 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061021E+04 0.00000000E+00 0.52373957E-02 + 2 -0.11061020E+04 0.72629464E-04 0.10909527E+00 + 3 -0.11060658E+04 0.36149372E-01 0.21689654E-01 + 4 -0.11061003E+04 -0.34466413E-01 0.31987719E-02 + 5 -0.11061020E+04 -0.17322165E-02 0.18431706E-01 + 6 -0.11061011E+04 0.89650127E-03 0.58657607E-03 + 7 -0.11061021E+04 -0.92221462E-03 0.60521442E-02 + 8 -0.11061020E+04 0.83713047E-04 0.18179335E-02 + 9 -0.11061021E+04 -0.77131657E-04 0.58642180E-02 + 10 -0.11061020E+04 0.35550394E-04 0.75110182E-03 + 11 -0.11061021E+04 -0.41991574E-04 0.92509973E-03 + 12 -0.11061021E+04 0.12165406E-05 0.11492843E-02 + 13 -0.11061021E+04 -0.23983148E-06 0.24488602E-03 + 14 -0.11061021E+04 -0.17348098E-05 0.10267678E-02 + 15 -0.11061021E+04 0.26997072E-05 0.27613811E-03 + 16 -0.11061021E+04 -0.26899163E-05 0.97497377E-04 + 17 -0.11061021E+04 -0.76353217E-07 0.56213820E-03 + 18 -0.11061021E+04 0.31840364E-06 0.84134358E-04 + 19 -0.11061021E+04 -0.32035905E-06 0.36986363E-03 + 20 -0.11061021E+04 0.22581025E-06 0.56821795E-04 + 21 -0.11061021E+04 -0.22758036E-06 0.22145180E-03 + 22 -0.11061021E+04 0.70289843E-07 0.26751932E-04 + 23 -0.11061021E+04 -0.76072411E-07 0.48498089E-05 + +Total Energy: -1106.1020715073 H -30098.5688 eV +Extrapolated to 0K: -1106.1099418764 H -30098.7829 eV +Total Mermin free energy: -1106.1178122454 H -30098.9971 eV +Force related energy: -1106.1178122454 H -30098.9971 eV + +Volume: 0.511538E+05 au^3 0.758021E+04 A^3 +Pressure: -0.152948E-07 au -0.449988E+06 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061178E+03 H energy change -3.0502429E-06 H +gradient norm 2.0618518E-03 H/a0 max. gradient 4.2815738E-04 H/a0 +step length 1.8412416E-02 a0 max. step 1.7696382E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 270 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061021E+04 0.00000000E+00 0.69424493E-02 + 2 -0.11061020E+04 0.10842325E-03 0.12268811E+00 + 3 -0.11060571E+04 0.44843597E-01 0.28371876E-01 + 4 -0.11060991E+04 -0.41933781E-01 0.36582277E-02 + 5 -0.11061020E+04 -0.29870823E-02 0.16717446E-01 + 6 -0.11061014E+04 0.67154272E-03 0.58125756E-03 + 7 -0.11061021E+04 -0.70552495E-03 0.11994871E-01 + 8 -0.11061017E+04 0.39233489E-03 0.18493922E-02 + 9 -0.11061021E+04 -0.38648043E-03 0.31305637E-02 + 10 -0.11061021E+04 0.58793084E-05 0.55300173E-03 + 11 -0.11061021E+04 -0.11745772E-04 0.12942994E-02 + 12 -0.11061021E+04 0.19269073E-05 0.22991451E-02 + 13 -0.11061021E+04 0.33389770E-05 0.23865963E-03 + 14 -0.11061021E+04 -0.55845012E-05 0.15451130E-02 + 15 -0.11061021E+04 0.58432083E-05 0.13206008E-03 + 16 -0.11061021E+04 -0.59380570E-05 0.95968447E-04 + 17 -0.11061021E+04 -0.20992502E-07 0.44321360E-03 + 18 -0.11061021E+04 0.23538246E-06 0.26713730E-03 + 19 -0.11061021E+04 -0.15500450E-06 0.86625681E-04 + 20 -0.11061021E+04 -0.83365876E-07 0.41857586E-04 + 21 -0.11061021E+04 -0.16214017E-08 0.27316518E-03 + 22 -0.11061021E+04 0.12215855E-06 0.22189646E-04 + 23 -0.11061021E+04 -0.12518058E-06 0.54053583E-05 + +Total Energy: -1106.1020747878 H -30098.5689 eV +Extrapolated to 0K: -1106.1099451755 H -30098.7830 eV +Total Mermin free energy: -1106.1178155633 H -30098.9972 eV +Force related energy: -1106.1178155633 H -30098.9972 eV + +Volume: 0.511547E+05 au^3 0.758034E+04 A^3 +Pressure: -0.481788E-07 au -0.141747E+07 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061178E+03 H energy change -3.3178483E-06 H +gradient norm 2.0386790E-03 H/a0 max. gradient 3.5139215E-04 H/a0 +step length 1.9255347E-02 a0 max. step 1.7818237E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 271 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061021E+04 0.00000000E+00 0.82275090E-02 + 2 -0.11061019E+04 0.12619901E-03 0.14555259E+00 + 3 -0.11060564E+04 0.45564910E-01 0.30609499E-01 + 4 -0.11060993E+04 -0.42959987E-01 0.51660738E-02 + 5 -0.11061020E+04 -0.26697686E-02 0.17856262E-01 + 6 -0.11061013E+04 0.75328544E-03 0.87112071E-03 + 7 -0.11061021E+04 -0.81985470E-03 0.18218662E-01 + 8 -0.11061016E+04 0.44328471E-03 0.42813887E-02 + 9 -0.11061020E+04 -0.41171653E-03 0.17468716E-02 + 10 -0.11061021E+04 -0.29238614E-04 0.10676068E-02 + 11 -0.11061021E+04 -0.27736198E-05 0.71499874E-03 + 12 -0.11061021E+04 -0.86792261E-06 0.30728430E-02 + 13 -0.11061021E+04 0.10379684E-04 0.18209194E-03 + 14 -0.11061021E+04 -0.11000346E-04 0.21911563E-02 + 15 -0.11061021E+04 0.11787613E-04 0.11973624E-03 + 16 -0.11061021E+04 -0.11802854E-04 0.20338249E-03 + 17 -0.11061021E+04 0.10836175E-07 0.19544677E-03 + 18 -0.11061021E+04 -0.20577318E-08 0.39930806E-03 + 19 -0.11061021E+04 0.14240754E-06 0.53019648E-04 + 20 -0.11061021E+04 -0.18551691E-06 0.28051947E-03 + 21 -0.11061021E+04 0.10309486E-06 0.58384207E-04 + 22 -0.11061021E+04 -0.95074938E-07 0.17198235E-04 + 23 -0.11061021E+04 -0.54355951E-08 0.71537789E-05 + +Total Energy: -1106.1020819841 H -30098.5690 eV +Extrapolated to 0K: -1106.1099524020 H -30098.7832 eV +Total Mermin free energy: -1106.1178228199 H -30098.9974 eV +Force related energy: -1106.1178228199 H -30098.9974 eV + +Volume: 0.511546E+05 au^3 0.758034E+04 A^3 +Pressure: -0.912661E-07 au -0.268514E+07 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061178E+03 H energy change -7.2565999E-06 H +gradient norm 1.8455255E-03 H/a0 max. gradient 1.7295489E-04 H/a0 +step length 1.8792965E-02 a0 max. step 1.8273774E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 272 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061021E+04 0.00000000E+00 0.73154080E-02 + 2 -0.11061020E+04 0.82812487E-04 0.12934137E+00 + 3 -0.11060751E+04 0.26876575E-01 0.16285290E-01 + 4 -0.11061015E+04 -0.26415043E-01 0.68740413E-02 + 5 -0.11061020E+04 -0.42816692E-03 0.23600091E-01 + 6 -0.11061009E+04 0.10305671E-02 0.76390117E-03 + 7 -0.11061021E+04 -0.11511021E-02 0.12061108E-01 + 8 -0.11061018E+04 0.25029260E-03 0.22627250E-02 + 9 -0.11061021E+04 -0.23841550E-03 0.43484090E-02 + 10 -0.11061020E+04 0.31327836E-04 0.13070235E-02 + 11 -0.11061021E+04 -0.40840063E-04 0.42306304E-03 + 12 -0.11061021E+04 -0.30792880E-05 0.24172182E-02 + 13 -0.11061021E+04 0.83497769E-05 0.11117219E-03 + 14 -0.11061021E+04 -0.86368645E-05 0.16454121E-03 + 15 -0.11061021E+04 0.40488885E-07 0.86074600E-03 + 16 -0.11061021E+04 0.19947850E-05 0.14233879E-03 + 17 -0.11061021E+04 -0.20278037E-05 0.14126991E-03 + 18 -0.11061021E+04 0.33448941E-08 0.25076852E-03 + 19 -0.11061021E+04 0.14231932E-06 0.62705312E-04 + 20 -0.11061021E+04 -0.16413151E-06 0.43154178E-03 + 21 -0.11061021E+04 0.16175136E-06 0.27270027E-04 + 22 -0.11061021E+04 -0.16399440E-06 0.18231680E-04 + 23 -0.11061021E+04 -0.46725290E-09 0.71712813E-05 + +Total Energy: -1106.1020873590 H -30098.5692 eV +Extrapolated to 0K: -1106.1099578177 H -30098.7834 eV +Total Mermin free energy: -1106.1178282763 H -30098.9975 eV +Force related energy: -1106.1178282763 H -30098.9975 eV + +Volume: 0.511551E+05 au^3 0.758040E+04 A^3 +Pressure: -0.944807E-07 au -0.277972E+07 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061178E+03 H energy change -5.4564559E-06 H +gradient norm 1.7958638E-03 H/a0 max. gradient 1.6717868E-04 H/a0 +step length 5.4966699E-02 a0 max. step 4.1659963E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 273 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061021E+04 0.00000000E+00 0.60266737E-02 + 2 -0.11061020E+04 0.44995104E-04 0.10995870E+00 + 3 -0.11060856E+04 0.16456165E-01 0.10263408E-01 + 4 -0.11061019E+04 -0.16352171E-01 0.72207497E-02 + 5 -0.11061020E+04 -0.87559796E-04 0.20850380E-01 + 6 -0.11061013E+04 0.75235061E-03 0.26346380E-03 + 7 -0.11061021E+04 -0.82130216E-03 0.49247298E-02 + 8 -0.11061021E+04 0.30722277E-04 0.10433485E-02 + 9 -0.11061021E+04 -0.29528142E-04 0.81455434E-02 + 10 -0.11061020E+04 0.98674405E-04 0.17127296E-02 + 11 -0.11061021E+04 -0.95904933E-04 0.38298467E-03 + 12 -0.11061021E+04 -0.37168752E-05 0.13449957E-02 + 13 -0.11061021E+04 0.26384614E-05 0.10204856E-03 + 14 -0.11061021E+04 -0.29186992E-05 0.10357842E-03 + 15 -0.11061021E+04 0.33862761E-08 0.12268205E-02 + 16 -0.11061021E+04 0.23497078E-05 0.18314985E-03 + 17 -0.11061021E+04 -0.23200048E-05 0.75263567E-04 + 18 -0.11061021E+04 -0.49078608E-07 0.21663801E-03 + 19 -0.11061021E+04 0.75718162E-07 0.24030104E-04 + 20 -0.11061021E+04 -0.80377504E-07 0.30178900E-04 + 21 -0.11061021E+04 0.28694558E-08 0.77942461E-04 + 22 -0.11061021E+04 0.12123564E-07 0.19142390E-04 + 23 -0.11061021E+04 -0.12326609E-07 0.73849447E-05 + +Total Energy: -1106.1020949346 H -30098.5694 eV +Extrapolated to 0K: -1106.1099654210 H -30098.7836 eV +Total Mermin free energy: -1106.1178359074 H -30098.9977 eV +Force related energy: -1106.1178359074 H -30098.9977 eV + +Volume: 0.511543E+05 au^3 0.758028E+04 A^3 +Pressure: -0.533839E-07 au -0.157061E+07 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061178E+03 H energy change -7.6310519E-06 H +gradient norm 1.8278603E-03 H/a0 max. gradient 2.9543348E-04 H/a0 +step length 1.8882114E-02 a0 max. step 1.3000352E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 274 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061021E+04 0.00000000E+00 0.73376555E-02 + 2 -0.11061020E+04 0.75869432E-04 0.13719721E+00 + 3 -0.11060696E+04 0.32372321E-01 0.15262106E-01 + 4 -0.11061015E+04 -0.31834622E-01 0.61757335E-02 + 5 -0.11061020E+04 -0.51538445E-03 0.20207288E-01 + 6 -0.11061012E+04 0.80162417E-03 0.89479167E-03 + 7 -0.11061021E+04 -0.90852753E-03 0.96020043E-02 + 8 -0.11061020E+04 0.12792103E-03 0.21457477E-02 + 9 -0.11061021E+04 -0.12190200E-03 0.46935964E-02 + 10 -0.11061021E+04 0.33731205E-04 0.77976688E-02 + 11 -0.11061021E+04 0.11784543E-04 0.21683564E-03 + 12 -0.11061021E+04 -0.52958483E-04 0.17891319E-02 + 13 -0.11061021E+04 0.40688876E-05 0.21000487E-03 + 14 -0.11061021E+04 -0.41363430E-05 0.32672463E-03 + 15 -0.11061021E+04 0.16290392E-06 0.55215943E-03 + 16 -0.11061021E+04 0.33282254E-06 0.18635617E-03 + 17 -0.11061021E+04 -0.48964398E-06 0.13936676E-03 + 18 -0.11061021E+04 -0.20133484E-07 0.32759901E-03 + 19 -0.11061021E+04 0.16982244E-06 0.37777273E-04 + 20 -0.11061021E+04 -0.19440199E-06 0.22757361E-04 + 21 -0.11061021E+04 0.60572347E-09 0.30371050E-03 + 22 -0.11061021E+04 0.12765167E-06 0.20872750E-04 + 23 -0.11061021E+04 -0.12792611E-06 0.46781617E-05 + +Total Energy: -1106.1021051851 H -30098.5697 eV +Extrapolated to 0K: -1106.1099756978 H -30098.7838 eV +Total Mermin free energy: -1106.1178462105 H -30098.9980 eV +Force related energy: -1106.1178462105 H -30098.9980 eV + +Volume: 0.511532E+05 au^3 0.758013E+04 A^3 +Pressure: 0.226949E-07 au 0.667707E+06 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061178E+03 H energy change -1.0303087E-05 H +gradient norm 1.9625242E-03 H/a0 max. gradient 2.7979197E-04 H/a0 +step length 1.9950593E-02 a0 max. step 1.5665858E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 275 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061021E+04 0.00000000E+00 0.69678298E-02 + 2 -0.11061020E+04 0.10815456E-03 0.15308088E+00 + 3 -0.11060482E+04 0.53793521E-01 0.20454828E-01 + 4 -0.11061008E+04 -0.52599223E-01 0.71450015E-02 + 5 -0.11061020E+04 -0.12031238E-02 0.21492839E-01 + 6 -0.11061013E+04 0.71437397E-03 0.89957736E-03 + 7 -0.11061021E+04 -0.82166761E-03 0.13937801E-01 + 8 -0.11061017E+04 0.45484809E-03 0.24724091E-02 + 9 -0.11061021E+04 -0.44455791E-03 0.29976430E-02 + 10 -0.11061021E+04 0.54532841E-05 0.31705940E-02 + 11 -0.11061021E+04 0.18096509E-05 0.25997634E-03 + 12 -0.11061021E+04 -0.18537015E-04 0.83972202E-03 + 13 -0.11061021E+04 0.10380465E-05 0.41473028E-03 + 14 -0.11061021E+04 -0.80084192E-06 0.19306492E-02 + 15 -0.11061021E+04 0.62797385E-05 0.94302742E-04 + 16 -0.11061021E+04 -0.66271461E-05 0.48728892E-03 + 17 -0.11061021E+04 0.74102422E-06 0.92407895E-04 + 18 -0.11061021E+04 -0.74342779E-06 0.11679107E-03 + 19 -0.11061021E+04 0.20503876E-07 0.65413137E-04 + 20 -0.11061021E+04 -0.16176045E-07 0.31178074E-04 + 21 -0.11061021E+04 -0.69758244E-08 0.28064966E-03 + 22 -0.11061021E+04 0.11749557E-06 0.12483408E-04 + 23 -0.11061021E+04 -0.12045984E-06 0.52618251E-05 + +Total Energy: -1106.1021142519 H -30098.5699 eV +Extrapolated to 0K: -1106.1099847876 H -30098.7841 eV +Total Mermin free energy: -1106.1178553233 H -30098.9983 eV +Force related energy: -1106.1178553233 H -30098.9983 eV + +Volume: 0.511526E+05 au^3 0.758004E+04 A^3 +Pressure: 0.101920E-06 au 0.299859E+07 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061179E+03 H energy change -9.1127736E-06 H +gradient norm 2.0611521E-03 H/a0 max. gradient 1.7177133E-04 H/a0 +step length 1.9479905E-02 a0 max. step 1.6394650E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 276 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061021E+04 0.00000000E+00 0.87942408E-02 + 2 -0.11061019E+04 0.17683301E-03 0.19724525E+00 + 3 -0.11060162E+04 0.85721251E-01 0.27260266E-01 + 4 -0.11060999E+04 -0.83637148E-01 0.79168652E-02 + 5 -0.11061020E+04 -0.21411467E-02 0.28211396E-01 + 6 -0.11061007E+04 0.12769882E-02 0.15854704E-02 + 7 -0.11061021E+04 -0.14046598E-02 0.19545434E-01 + 8 -0.11061011E+04 0.10441488E-02 0.44500951E-02 + 9 -0.11061021E+04 -0.10153628E-02 0.36083037E-02 + 10 -0.11061021E+04 -0.69970672E-05 0.68324925E-02 + 11 -0.11061021E+04 0.24355775E-04 0.38864818E-03 + 12 -0.11061021E+04 -0.48154617E-04 0.20649926E-02 + 13 -0.11061021E+04 0.84812195E-05 0.62600988E-03 + 14 -0.11061021E+04 -0.77355212E-05 0.12895504E-02 + 15 -0.11061021E+04 0.29493092E-05 0.17564830E-03 + 16 -0.11061021E+04 -0.39281397E-05 0.11846087E-02 + 17 -0.11061021E+04 0.37877653E-05 0.83214261E-04 + 18 -0.11061021E+04 -0.38232881E-05 0.43154112E-03 + 19 -0.11061021E+04 0.18937772E-06 0.41836140E-04 + 20 -0.11061021E+04 -0.19852291E-06 0.17162160E-03 + 21 -0.11061021E+04 0.43926320E-07 0.85125858E-04 + 22 -0.11061021E+04 -0.32754997E-07 0.15984187E-04 + 23 -0.11061021E+04 -0.11801831E-07 0.11563284E-04 + 24 -0.11061021E+04 0.21168489E-09 0.53041461E-05 + +Total Energy: -1106.1021244217 H -30098.5702 eV +Extrapolated to 0K: -1106.1099949876 H -30098.7844 eV +Total Mermin free energy: -1106.1178655535 H -30098.9985 eV +Force related energy: -1106.1178655535 H -30098.9985 eV + +Volume: 0.511520E+05 au^3 0.757995E+04 A^3 +Pressure: 0.171190E-06 au 0.503659E+07 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061179E+03 H energy change -1.0230192E-05 H +gradient norm 2.1726301E-03 H/a0 max. gradient 1.8111180E-04 H/a0 +step length 6.1753567E-02 a0 max. step 3.7210270E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 277 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061021E+04 0.00000000E+00 0.10279590E-01 + 2 -0.11061019E+04 0.19966666E-03 0.23250061E+00 + 3 -0.11059920E+04 0.10993100E+00 0.28303563E-01 + 4 -0.11061005E+04 -0.10847996E+00 0.82402243E-02 + 5 -0.11061020E+04 -0.15155462E-02 0.24801810E-01 + 6 -0.11061013E+04 0.71004623E-03 0.13113206E-02 + 7 -0.11061021E+04 -0.84981823E-03 0.14444786E-01 + 8 -0.11061017E+04 0.42728732E-03 0.25983409E-02 + 9 -0.11061021E+04 -0.41737451E-03 0.25267962E-02 + 10 -0.11061021E+04 0.16757108E-05 0.43436883E-02 + 11 -0.11061021E+04 0.14370670E-04 0.21267529E-03 + 12 -0.11061021E+04 -0.27970712E-04 0.96366122E-03 + 13 -0.11061021E+04 0.21192209E-05 0.43546725E-03 + 14 -0.11061021E+04 -0.17713492E-05 0.79916498E-03 + 15 -0.11061021E+04 0.12736789E-05 0.10504633E-03 + 16 -0.11061021E+04 -0.16930253E-05 0.90413872E-03 + 17 -0.11061021E+04 0.17813879E-05 0.62090191E-04 + 18 -0.11061021E+04 -0.17843217E-05 0.42656175E-03 + 19 -0.11061021E+04 0.29785019E-06 0.39143481E-04 + 20 -0.11061021E+04 -0.29693024E-06 0.23632148E-04 + 21 -0.11061021E+04 -0.18551418E-08 0.22889053E-03 + 22 -0.11061021E+04 0.88393563E-07 0.20876715E-04 + 23 -0.11061021E+04 -0.91794618E-07 0.95566218E-05 + +Total Energy: -1106.1021311241 H -30098.5704 eV +Extrapolated to 0K: -1106.1100016955 H -30098.7846 eV +Total Mermin free energy: -1106.1178722669 H -30098.9987 eV +Force related energy: -1106.1178722669 H -30098.9987 eV + +Volume: 0.511524E+05 au^3 0.758001E+04 A^3 +Pressure: 0.244018E-06 au 0.717926E+07 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061179E+03 H energy change -6.7134026E-06 H +gradient norm 2.2433454E-03 H/a0 max. gradient 3.7106758E-04 H/a0 +step length 1.7452304E-02 a0 max. step 1.7654919E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 278 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061021E+04 0.00000000E+00 0.12826485E-01 + 2 -0.11061018E+04 0.37156656E-03 0.27738124E+00 + 3 -0.11059295E+04 0.17227268E+00 0.40175532E-01 + 4 -0.11060979E+04 -0.16839734E+00 0.91901282E-02 + 5 -0.11061020E+04 -0.40773840E-02 0.39000743E-01 + 6 -0.11060997E+04 0.22850208E-02 0.12427222E-02 + 7 -0.11061021E+04 -0.24595687E-02 0.21004459E-01 + 8 -0.11061011E+04 0.10397367E-02 0.26950925E-02 + 9 -0.11061021E+04 -0.10332994E-02 0.60194569E-02 + 10 -0.11061021E+04 0.45450569E-04 0.63452316E-02 + 11 -0.11061021E+04 -0.37766390E-05 0.45493444E-03 + 12 -0.11061021E+04 -0.49622741E-04 0.23879526E-02 + 13 -0.11061021E+04 0.45850925E-05 0.41501991E-03 + 14 -0.11061021E+04 -0.45938036E-05 0.39061846E-02 + 15 -0.11061021E+04 0.33054144E-04 0.17406014E-03 + 16 -0.11061021E+04 -0.33266628E-04 0.16756456E-03 + 17 -0.11061021E+04 -0.31604941E-08 0.65630559E-03 + 18 -0.11061021E+04 0.96376129E-06 0.18821387E-03 + 19 -0.11061021E+04 -0.94979328E-06 0.24262745E-03 + 20 -0.11061021E+04 0.22361064E-07 0.70091233E-04 + 21 -0.11061021E+04 -0.42692363E-07 0.20616220E-03 + 22 -0.11061021E+04 0.46371269E-07 0.25227187E-04 + 23 -0.11061021E+04 -0.58854994E-07 0.99998179E-05 + +Total Energy: -1106.1021379062 H -30098.5706 eV +Extrapolated to 0K: -1106.1100084595 H -30098.7847 eV +Total Mermin free energy: -1106.1178790127 H -30098.9989 eV +Force related energy: -1106.1178790127 H -30098.9989 eV + +Volume: 0.511536E+05 au^3 0.758018E+04 A^3 +Pressure: 0.216683E-06 au 0.637503E+07 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061179E+03 H energy change -6.7458395E-06 H +gradient norm 2.2722880E-03 H/a0 max. gradient 4.1428715E-04 H/a0 +step length 2.7052833E-02 a0 max. step 3.1391292E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 279 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061021E+04 0.00000000E+00 0.11635808E-01 + 2 -0.11061019E+04 0.26752789E-03 0.20509735E+00 + 3 -0.11059944E+04 0.10743871E+00 0.35837137E-01 + 4 -0.11060970E+04 -0.10255878E+00 0.77167851E-02 + 5 -0.11061020E+04 -0.50240266E-02 0.29334123E-01 + 6 -0.11061001E+04 0.19620763E-02 0.54237298E-03 + 7 -0.11061021E+04 -0.20882415E-02 0.17887897E-01 + 8 -0.11061014E+04 0.75465779E-03 0.23319288E-02 + 9 -0.11061021E+04 -0.74387208E-03 0.47764435E-02 + 10 -0.11061021E+04 0.26646987E-04 0.60438335E-02 + 11 -0.11061021E+04 0.25033131E-04 0.27838754E-03 + 12 -0.11061021E+04 -0.62705260E-04 0.14243666E-02 + 13 -0.11061021E+04 0.33967860E-05 0.69125227E-03 + 14 -0.11061021E+04 -0.25858860E-05 0.17121240E-02 + 15 -0.11061021E+04 0.51378884E-05 0.93841338E-04 + 16 -0.11061021E+04 -0.60853622E-05 0.58433919E-03 + 17 -0.11061021E+04 0.93425001E-06 0.11935550E-03 + 18 -0.11061021E+04 -0.93029189E-06 0.61118323E-03 + 19 -0.11061021E+04 0.51664188E-06 0.37022479E-04 + 20 -0.11061021E+04 -0.52834707E-06 0.51841454E-04 + 21 -0.11061021E+04 0.53819349E-09 0.24147520E-03 + 22 -0.11061021E+04 0.98420060E-07 0.14846110E-04 + 23 -0.11061021E+04 -0.10235954E-06 0.46278755E-05 + +Total Energy: -1106.1021410271 H -30098.5707 eV +Extrapolated to 0K: -1106.1100115479 H -30098.7848 eV +Total Mermin free energy: -1106.1178820686 H -30098.9990 eV +Force related energy: -1106.1178820686 H -30098.9990 eV + +Volume: 0.511553E+05 au^3 0.758043E+04 A^3 +Pressure: 0.150487E-06 au 0.442748E+07 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061179E+03 H energy change -3.0559429E-06 H +gradient norm 2.1444821E-03 H/a0 max. gradient 2.6844571E-04 H/a0 +step length 2.7782323E-02 a0 max. step 2.8975744E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 280 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061021E+04 0.00000000E+00 0.13372925E-01 + 2 -0.11061019E+04 0.26847408E-03 0.23167441E+00 + 3 -0.11060248E+04 0.77106815E-01 0.20255843E-01 + 4 -0.11061014E+04 -0.76622774E-01 0.11438519E-01 + 5 -0.11061019E+04 -0.50093238E-03 0.26855978E-01 + 6 -0.11061005E+04 0.14251611E-02 0.23403946E-02 + 7 -0.11061021E+04 -0.16643146E-02 0.19969167E-01 + 8 -0.11061015E+04 0.58980300E-03 0.17501216E-02 + 9 -0.11061021E+04 -0.58930410E-03 0.72142857E-02 + 10 -0.11061020E+04 0.82910337E-04 0.33753339E-02 + 11 -0.11061021E+04 -0.63238871E-04 0.80423619E-03 + 12 -0.11061021E+04 -0.25185149E-04 0.15408847E-02 + 13 -0.11061021E+04 0.27643430E-05 0.15390637E-03 + 14 -0.11061021E+04 -0.42019847E-05 0.31262303E-03 + 15 -0.11061021E+04 0.15230557E-06 0.11703372E-02 + 16 -0.11061021E+04 0.19896177E-05 0.16750648E-02 + 17 -0.11061021E+04 0.92026835E-06 0.16962014E-03 + 18 -0.11061021E+04 -0.30318340E-05 0.24814297E-03 + 19 -0.11061021E+04 0.76119477E-07 0.10586062E-03 + 20 -0.11061021E+04 -0.93659310E-07 0.36303370E-03 + 21 -0.11061021E+04 0.24984865E-06 0.97229154E-04 + 22 -0.11061021E+04 -0.26201815E-06 0.79726045E-04 + 23 -0.11061021E+04 0.43694399E-08 0.41332843E-04 + 24 -0.11061021E+04 -0.99653334E-08 0.33661872E-04 + 25 -0.11061021E+04 0.22600943E-08 0.99871548E-06 + +Total Energy: -1106.1021350559 H -30098.5705 eV +Extrapolated to 0K: -1106.1100055543 H -30098.7847 eV +Total Mermin free energy: -1106.1178760526 H -30098.9988 eV +Force related energy: -1106.1178760526 H -30098.9988 eV + +Volume: 0.511598E+05 au^3 0.758111E+04 A^3 +Pressure: 0.738873E-07 au 0.217384E+07 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061179E+03 H energy change 6.0160271E-06 H +gradient norm 1.9737955E-03 H/a0 max. gradient 1.8349641E-04 H/a0 +step length 7.5580383E-02 a0 max. step 6.5991009E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 281 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061021E+04 0.00000000E+00 0.64216102E-02 + 2 -0.11061021E+04 0.74983737E-04 0.11900513E+00 + 3 -0.11060688E+04 0.33256291E-01 0.19972345E-01 + 4 -0.11061007E+04 -0.31904663E-01 0.50270390E-02 + 5 -0.11061021E+04 -0.13751523E-02 0.18011332E-01 + 6 -0.11061014E+04 0.66489985E-03 0.36209954E-03 + 7 -0.11061021E+04 -0.71882655E-03 0.12364399E-01 + 8 -0.11061019E+04 0.25499620E-03 0.22398455E-02 + 9 -0.11061021E+04 -0.24740546E-03 0.27780906E-02 + 10 -0.11061021E+04 0.27179155E-05 0.28007546E-02 + 11 -0.11061021E+04 0.48773604E-05 0.27823124E-03 + 12 -0.11061021E+04 -0.15297621E-04 0.24394765E-02 + 13 -0.11061021E+04 0.61913468E-05 0.15767303E-03 + 14 -0.11061021E+04 -0.62882607E-05 0.21183906E-02 + 15 -0.11061021E+04 0.98834832E-05 0.16807223E-03 + 16 -0.11061021E+04 -0.98524513E-05 0.13382310E-03 + 17 -0.11061021E+04 -0.38988901E-07 0.23728849E-03 + 18 -0.11061021E+04 0.10497297E-06 0.24311190E-03 + 19 -0.11061021E+04 -0.18625087E-07 0.45339126E-04 + 20 -0.11061021E+04 -0.10642498E-06 0.58989495E-04 + 21 -0.11061021E+04 0.28414888E-08 0.14116274E-03 + 22 -0.11061021E+04 0.14068064E-07 0.17264493E-04 + 23 -0.11061021E+04 -0.16749937E-07 0.55408371E-05 + +Total Energy: -1106.1021377610 H -30098.5706 eV +Extrapolated to 0K: -1106.1100082384 H -30098.7847 eV +Total Mermin free energy: -1106.1178787158 H -30098.9989 eV +Force related energy: -1106.1178787158 H -30098.9989 eV + +Volume: 0.511609E+05 au^3 0.758126E+04 A^3 +Pressure: 0.230147E-07 au 0.677114E+06 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061179E+03 H energy change -2.6632306E-06 H +gradient norm 1.8207139E-03 H/a0 max. gradient 2.0233039E-04 H/a0 +step length 1.8699304E-02 a0 max. step 1.8525233E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 282 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061021E+04 0.00000000E+00 0.58308363E-02 + 2 -0.11061021E+04 0.68760879E-04 0.14064397E+00 + 3 -0.11060593E+04 0.42778035E-01 0.17333051E-01 + 4 -0.11061015E+04 -0.42213657E-01 0.57511799E-02 + 5 -0.11061021E+04 -0.56598750E-03 0.20589847E-01 + 6 -0.11061016E+04 0.51485183E-03 0.46670069E-03 + 7 -0.11061021E+04 -0.58654256E-03 0.11018933E-01 + 8 -0.11061019E+04 0.21454432E-03 0.20001083E-02 + 9 -0.11061021E+04 -0.20998082E-03 0.45178919E-02 + 10 -0.11061021E+04 0.26662823E-04 0.26278585E-02 + 11 -0.11061021E+04 -0.17534808E-04 0.38676960E-03 + 12 -0.11061021E+04 -0.13856266E-04 0.32512888E-03 + 13 -0.11061021E+04 0.10664053E-07 0.81152344E-03 + 14 -0.11061021E+04 0.98880400E-06 0.13244135E-02 + 15 -0.11061021E+04 0.23976440E-05 0.22495213E-03 + 16 -0.11061021E+04 -0.34603268E-05 0.27263595E-03 + 17 -0.11061021E+04 0.98234750E-07 0.10164581E-03 + 18 -0.11061021E+04 -0.19670097E-06 0.13974845E-03 + 19 -0.11061021E+04 0.20023208E-07 0.68991920E-04 + 20 -0.11061021E+04 -0.32854814E-07 0.17923843E-04 + 21 -0.11061021E+04 -0.58532805E-08 0.23733628E-03 + 22 -0.11061021E+04 0.76763172E-07 0.24430972E-04 + 23 -0.11061021E+04 -0.75823436E-07 0.87462110E-05 + +Total Energy: -1106.1021426461 H -30098.5707 eV +Extrapolated to 0K: -1106.1100131105 H -30098.7849 eV +Total Mermin free energy: -1106.1178835749 H -30098.9990 eV +Force related energy: -1106.1178835749 H -30098.9990 eV + +Volume: 0.511614E+05 au^3 0.758133E+04 A^3 +Pressure: 0.859871E-08 au 0.252983E+06 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061179E+03 H energy change -4.8590568E-06 H +gradient norm 1.8140387E-03 H/a0 max. gradient 3.1094824E-04 H/a0 +step length 1.9926830E-02 a0 max. step 1.7483368E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 283 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061021E+04 0.00000000E+00 0.41485715E-02 + 2 -0.11061021E+04 0.33901663E-04 0.99074551E-01 + 3 -0.11060817E+04 0.20371004E-01 0.12798730E-01 + 4 -0.11061018E+04 -0.20079583E-01 0.50904482E-02 + 5 -0.11061021E+04 -0.27803338E-03 0.79175222E-02 + 6 -0.11061020E+04 0.49797041E-04 0.91710312E-03 + 7 -0.11061021E+04 -0.99554215E-04 0.27793782E-02 + 8 -0.11061021E+04 0.82214660E-05 0.16894498E-02 + 9 -0.11061021E+04 -0.44157975E-05 0.50824376E-02 + 10 -0.11061021E+04 0.42208149E-04 0.11201854E-02 + 11 -0.11061021E+04 -0.45710982E-04 0.55081471E-03 + 12 -0.11061021E+04 -0.11575701E-05 0.14259913E-03 + 13 -0.11061021E+04 -0.42257716E-06 0.16181229E-02 + 14 -0.11061021E+04 0.33420456E-05 0.23519656E-03 + 15 -0.11061021E+04 -0.32767359E-05 0.70854004E-03 + 16 -0.11061021E+04 0.98658370E-06 0.68810173E-04 + 17 -0.11061021E+04 -0.10660731E-05 0.20700498E-03 + 18 -0.11061021E+04 0.10500457E-06 0.30669753E-04 + 19 -0.11061021E+04 -0.11319571E-06 0.25402892E-03 + 20 -0.11061021E+04 0.13024874E-06 0.22253356E-04 + 21 -0.11061021E+04 -0.12969235E-06 0.28975246E-04 + 22 -0.11061021E+04 0.34560799E-10 0.69849506E-04 + 23 -0.11061021E+04 0.65749646E-08 0.78850903E-05 + +Total Energy: -1106.1021464143 H -30098.5708 eV +Extrapolated to 0K: -1106.1100168796 H -30098.7850 eV +Total Mermin free energy: -1106.1178873449 H -30098.9991 eV +Force related energy: -1106.1178873449 H -30098.9991 eV + +Volume: 0.511618E+05 au^3 0.758139E+04 A^3 +Pressure: 0.320112E-07 au 0.941801E+06 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061179E+03 H energy change -3.7699642E-06 H +gradient norm 1.8075704E-03 H/a0 max. gradient 2.5750667E-04 H/a0 +step length 2.1896437E-02 a0 max. step 1.7621816E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 284 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061021E+04 0.00000000E+00 0.37913503E-02 + 2 -0.11061021E+04 0.33732215E-04 0.76622402E-01 + 3 -0.11060849E+04 0.17167434E-01 0.46153946E-02 + 4 -0.11061021E+04 -0.17147527E-01 0.88186461E-02 + 5 -0.11061019E+04 0.16044567E-03 0.17634442E-01 + 6 -0.11061015E+04 0.41723918E-03 0.63624390E-03 + 7 -0.11061022E+04 -0.63564016E-03 0.22641318E-02 + 8 -0.11061021E+04 0.64209200E-05 0.35233251E-02 + 9 -0.11061021E+04 0.98721448E-05 0.77842521E-02 + 10 -0.11061021E+04 0.81831593E-04 0.89033553E-03 + 11 -0.11061022E+04 -0.97597768E-04 0.68818973E-03 + 12 -0.11061022E+04 -0.18234778E-06 0.22787320E-03 + 13 -0.11061022E+04 -0.98862301E-06 0.10204917E-02 + 14 -0.11061021E+04 0.16116221E-05 0.23027601E-03 + 15 -0.11061022E+04 -0.15989251E-05 0.55131546E-03 + 16 -0.11061022E+04 0.80364453E-06 0.39048978E-04 + 17 -0.11061022E+04 -0.88837487E-06 0.52134481E-03 + 18 -0.11061022E+04 0.35649191E-06 0.90414407E-04 + 19 -0.11061022E+04 -0.34577693E-06 0.13107626E-03 + 20 -0.11061022E+04 0.13659474E-07 0.32353893E-04 + 21 -0.11061022E+04 -0.22706899E-07 0.82495878E-04 + 22 -0.11061022E+04 0.10121767E-07 0.30095144E-04 + 23 -0.11061022E+04 -0.11934389E-07 0.89095923E-05 + +Total Energy: -1106.1021514473 H -30098.5709 eV +Extrapolated to 0K: -1106.1100219114 H -30098.7851 eV +Total Mermin free energy: -1106.1178923754 H -30098.9993 eV +Force related energy: -1106.1178923754 H -30098.9993 eV + +Volume: 0.511620E+05 au^3 0.758143E+04 A^3 +Pressure: 0.913905E-07 au 0.268880E+07 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061179E+03 H energy change -5.0305030E-06 H +gradient norm 1.6920963E-03 H/a0 max. gradient 1.5351143E-04 H/a0 +step length 2.5824290E-02 a0 max. step 1.9768960E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 285 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061022E+04 0.00000000E+00 0.45546090E-02 + 2 -0.11061021E+04 0.42140058E-04 0.91321546E-01 + 3 -0.11060821E+04 0.20021374E-01 0.88403316E-02 + 4 -0.11061019E+04 -0.19798909E-01 0.73213316E-02 + 5 -0.11061020E+04 -0.15920612E-03 0.17668743E-01 + 6 -0.11061015E+04 0.58645731E-03 0.78020750E-03 + 7 -0.11061022E+04 -0.69320795E-03 0.93496422E-02 + 8 -0.11061020E+04 0.14037465E-03 0.15908127E-02 + 9 -0.11061021E+04 -0.13608013E-03 0.71729485E-02 + 10 -0.11061021E+04 0.71674349E-04 0.25240890E-02 + 11 -0.11061021E+04 -0.65522448E-04 0.26002318E-03 + 12 -0.11061022E+04 -0.11382978E-04 0.50545411E-03 + 13 -0.11061022E+04 0.31846366E-06 0.74926573E-03 + 14 -0.11061022E+04 0.32222056E-06 0.55842837E-03 + 15 -0.11061022E+04 -0.20575931E-06 0.43427961E-03 + 16 -0.11061022E+04 -0.27384181E-06 0.11713842E-02 + 17 -0.11061022E+04 0.24050682E-05 0.55235001E-04 + 18 -0.11061022E+04 -0.27025751E-05 0.11952091E-03 + 19 -0.11061022E+04 0.25888994E-07 0.11027061E-03 + 20 -0.11061022E+04 -0.39299266E-08 0.38688831E-04 + 21 -0.11061022E+04 -0.16774948E-07 0.30741115E-03 + 22 -0.11061022E+04 0.12004034E-06 0.30871262E-04 + 23 -0.11061022E+04 -0.12344117E-06 0.75623213E-05 + +Total Energy: -1106.1021538708 H -30098.5710 eV +Extrapolated to 0K: -1106.1100243252 H -30098.7852 eV +Total Mermin free energy: -1106.1178947796 H -30098.9993 eV +Force related energy: -1106.1178947796 H -30098.9993 eV + +Volume: 0.511631E+05 au^3 0.758160E+04 A^3 +Pressure: 0.134147E-06 au 0.394675E+07 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061179E+03 H energy change -2.4042797E-06 H +gradient norm 1.6066746E-03 H/a0 max. gradient 1.2698708E-04 H/a0 +step length 6.9248082E-02 a0 max. step 4.2809314E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 286 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061022E+04 0.00000000E+00 0.34345597E-02 + 2 -0.11061021E+04 0.39272920E-04 0.80616414E-01 + 3 -0.11060791E+04 0.22982832E-01 0.14660288E-01 + 4 -0.11061012E+04 -0.22077805E-01 0.20245397E-02 + 5 -0.11061021E+04 -0.93939027E-03 0.83240111E-02 + 6 -0.11061020E+04 0.19084480E-03 0.65307961E-03 + 7 -0.11061022E+04 -0.19902580E-03 0.72155313E-02 + 8 -0.11061020E+04 0.11801158E-03 0.12116801E-02 + 9 -0.11061022E+04 -0.11714583E-03 0.19953349E-02 + 10 -0.11061022E+04 0.37545944E-05 0.16579818E-03 + 11 -0.11061022E+04 -0.52522107E-05 0.68175497E-03 + 12 -0.11061022E+04 0.62769186E-06 0.26167560E-03 + 13 -0.11061022E+04 -0.53658709E-06 0.17850341E-03 + 14 -0.11061022E+04 -0.84257408E-07 0.45731675E-03 + 15 -0.11061022E+04 0.49896562E-06 0.92684837E-04 + 16 -0.11061022E+04 -0.54133898E-06 0.32317199E-04 + 17 -0.11061022E+04 -0.12466217E-07 0.13185268E-03 + 18 -0.11061022E+04 0.24491328E-07 0.36361379E-04 + 19 -0.11061022E+04 -0.22270115E-07 0.13974404E-03 + 20 -0.11061022E+04 0.26300768E-07 0.24554792E-04 + 21 -0.11061022E+04 -0.28932845E-07 0.14135126E-03 + 22 -0.11061022E+04 0.22798986E-07 0.10629564E-04 + 23 -0.11061022E+04 -0.24693236E-07 0.48111790E-05 + +Total Energy: -1106.1021578242 H -30098.5711 eV +Extrapolated to 0K: -1106.1100282749 H -30098.7853 eV +Total Mermin free energy: -1106.1178987255 H -30098.9994 eV +Force related energy: -1106.1178987255 H -30098.9994 eV + +Volume: 0.511631E+05 au^3 0.758160E+04 A^3 +Pressure: 0.153025E-06 au 0.450216E+07 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061179E+03 H energy change -3.9458869E-06 H +gradient norm 1.5106207E-03 H/a0 max. gradient 1.8761875E-04 H/a0 +step length 7.5180355E-03 a0 max. step 9.7921380E-04 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 287 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061022E+04 0.00000000E+00 0.55032295E-02 + 2 -0.11061021E+04 0.96904885E-04 0.13930455E+00 + 3 -0.11060419E+04 0.60127048E-01 0.18699067E-01 + 4 -0.11061009E+04 -0.58998632E-01 0.42548750E-02 + 5 -0.11061021E+04 -0.11946217E-02 0.16574325E-01 + 6 -0.11061014E+04 0.75699178E-03 0.61643586E-03 + 7 -0.11061022E+04 -0.79189689E-03 0.64322488E-02 + 8 -0.11061021E+04 0.98128413E-04 0.16567192E-02 + 9 -0.11061022E+04 -0.94211785E-04 0.44828913E-02 + 10 -0.11061021E+04 0.20469759E-04 0.36533631E-03 + 11 -0.11061022E+04 -0.24774853E-04 0.65551970E-03 + 12 -0.11061022E+04 0.70929377E-06 0.99583578E-03 + 13 -0.11061022E+04 0.58832711E-06 0.12269503E-03 + 14 -0.11061022E+04 -0.15145813E-05 0.18453823E-03 + 15 -0.11061022E+04 0.35108314E-07 0.49521172E-03 + 16 -0.11061022E+04 0.54550696E-06 0.32900739E-04 + 17 -0.11061022E+04 -0.59187528E-06 0.45199368E-03 + 18 -0.11061022E+04 0.26323232E-06 0.12387299E-03 + 19 -0.11061022E+04 -0.24942756E-06 0.81910370E-04 + 20 -0.11061022E+04 -0.49633400E-08 0.33212621E-04 + 21 -0.11061022E+04 -0.10285930E-07 0.10058428E-03 + 22 -0.11061022E+04 0.14618308E-07 0.13530087E-04 + 23 -0.11061022E+04 -0.17040520E-07 0.80182113E-05 + +Total Energy: -1106.1021626503 H -30098.5712 eV +Extrapolated to 0K: -1106.1100330871 H -30098.7854 eV +Total Mermin free energy: -1106.1179035238 H -30098.9996 eV +Force related energy: -1106.1179035238 H -30098.9996 eV + +Volume: 0.511631E+05 au^3 0.758159E+04 A^3 +Pressure: 0.117006E-06 au 0.344245E+07 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061179E+03 H energy change -4.7982337E-06 H +gradient norm 1.5240933E-03 H/a0 max. gradient 2.0658898E-04 H/a0 +step length 1.1693949E-02 a0 max. step 1.4414228E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 288 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061022E+04 0.00000000E+00 0.57180588E-02 + 2 -0.11061021E+04 0.68220714E-04 0.14078471E+00 + 3 -0.11060560E+04 0.46073781E-01 0.11804848E-01 + 4 -0.11061018E+04 -0.45817625E-01 0.60648440E-02 + 5 -0.11061021E+04 -0.23803110E-03 0.15113752E-01 + 6 -0.11061018E+04 0.24955339E-03 0.51970039E-03 + 7 -0.11061022E+04 -0.33863587E-03 0.11455290E-01 + 8 -0.11061018E+04 0.32211102E-03 0.51820608E-03 + 9 -0.11061022E+04 -0.32201163E-03 0.49201817E-02 + 10 -0.11061021E+04 0.32395474E-04 0.63038720E-03 + 11 -0.11061022E+04 -0.32051948E-04 0.49082460E-03 + 12 -0.11061022E+04 -0.45434308E-06 0.21930859E-03 + 13 -0.11061022E+04 -0.23234634E-06 0.53207070E-03 + 14 -0.11061022E+04 0.42272472E-06 0.15511041E-02 + 15 -0.11061022E+04 0.36860456E-05 0.78081328E-04 + 16 -0.11061022E+04 -0.41598605E-05 0.68601261E-04 + 17 -0.11061022E+04 -0.47834874E-08 0.11881502E-03 + 18 -0.11061022E+04 0.25944246E-07 0.11272989E-03 + 19 -0.11061022E+04 -0.18917490E-07 0.51950086E-04 + 20 -0.11061022E+04 -0.12993269E-07 0.19363962E-04 + 21 -0.11061022E+04 -0.34258392E-08 0.91662445E-04 + 22 -0.11061022E+04 0.11346401E-07 0.15946668E-04 + 23 -0.11061022E+04 -0.11006932E-07 0.31287780E-05 + +Total Energy: -1106.1021656965 H -30098.5713 eV +Extrapolated to 0K: -1106.1100361150 H -30098.7855 eV +Total Mermin free energy: -1106.1179065335 H -30098.9997 eV +Force related energy: -1106.1179065335 H -30098.9997 eV + +Volume: 0.511632E+05 au^3 0.758161E+04 A^3 +Pressure: 0.663593E-07 au 0.195236E+07 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061179E+03 H energy change -3.0097419E-06 H +gradient norm 1.5661527E-03 H/a0 max. gradient 1.6153462E-04 H/a0 +step length 1.3233468E-02 a0 max. step 1.3099896E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 289 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061022E+04 0.00000000E+00 0.82885483E-02 + 2 -0.11061020E+04 0.13382632E-03 0.19419484E+00 + 3 -0.11060246E+04 0.77445549E-01 0.22832120E-01 + 4 -0.11061010E+04 -0.76461881E-01 0.78293838E-02 + 5 -0.11061020E+04 -0.99732917E-03 0.24500810E-01 + 6 -0.11061013E+04 0.70607976E-03 0.62660705E-03 + 7 -0.11061022E+04 -0.82987015E-03 0.17900038E-01 + 8 -0.11061015E+04 0.62088665E-03 0.20244466E-02 + 9 -0.11061022E+04 -0.61320701E-03 0.34779042E-02 + 10 -0.11061021E+04 0.16380388E-04 0.32099247E-02 + 11 -0.11061022E+04 -0.84364972E-05 0.23853332E-03 + 12 -0.11061022E+04 -0.16362552E-04 0.77678660E-03 + 13 -0.11061022E+04 0.11591721E-05 0.33397182E-03 + 14 -0.11061022E+04 -0.10064507E-05 0.12896113E-02 + 15 -0.11061022E+04 0.33339172E-05 0.19211026E-03 + 16 -0.11061022E+04 -0.34945922E-05 0.66211879E-03 + 17 -0.11061022E+04 0.10535166E-05 0.51287056E-04 + 18 -0.11061022E+04 -0.11168590E-05 0.18882204E-03 + 19 -0.11061022E+04 0.63522293E-07 0.42090879E-04 + 20 -0.11061022E+04 -0.68885356E-07 0.32680673E-04 + 21 -0.11061022E+04 -0.10018084E-08 0.20196342E-03 + 22 -0.11061022E+04 0.46984042E-07 0.16150285E-04 + 23 -0.11061022E+04 -0.45929028E-07 0.48065401E-05 + +Total Energy: -1106.1021701382 H -30098.5714 eV +Extrapolated to 0K: -1106.1100405376 H -30098.7856 eV +Total Mermin free energy: -1106.1179109369 H -30098.9998 eV +Force related energy: -1106.1179109369 H -30098.9998 eV + +Volume: 0.511634E+05 au^3 0.758163E+04 A^3 +Pressure: 0.306366E-08 au 0.901361E+05 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061179E+03 H energy change -4.4034305E-06 H +gradient norm 1.5927408E-03 H/a0 max. gradient 1.5371258E-04 H/a0 +step length 2.2026920E-02 a0 max. step 2.0218722E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 290 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061022E+04 0.00000000E+00 0.76809926E-02 + 2 -0.11061020E+04 0.13863592E-03 0.17301226E+00 + 3 -0.11060358E+04 0.66252279E-01 0.23541039E-01 + 4 -0.11061005E+04 -0.64697963E-01 0.85173558E-02 + 5 -0.11061020E+04 -0.15483245E-02 0.24028940E-01 + 6 -0.11061011E+04 0.88352110E-03 0.86887695E-03 + 7 -0.11061022E+04 -0.10307773E-02 0.16467910E-01 + 8 -0.11061016E+04 0.55814898E-03 0.35711214E-02 + 9 -0.11061022E+04 -0.53942001E-03 0.26470207E-02 + 10 -0.11061022E+04 -0.69328460E-05 0.62782009E-02 + 11 -0.11061021E+04 0.19043693E-04 0.27601868E-03 + 12 -0.11061022E+04 -0.32544401E-04 0.10549648E-02 + 13 -0.11061022E+04 0.13786239E-05 0.37065959E-03 + 14 -0.11061022E+04 -0.10737349E-05 0.13736585E-02 + 15 -0.11061022E+04 0.21252333E-05 0.25309956E-03 + 16 -0.11061022E+04 -0.23922039E-05 0.67500846E-03 + 17 -0.11061022E+04 0.74361355E-06 0.42818259E-04 + 18 -0.11061022E+04 -0.84337148E-06 0.41169421E-04 + 19 -0.11061022E+04 -0.64092092E-08 0.23555520E-03 + 20 -0.11061022E+04 0.60772436E-07 0.25843194E-04 + 21 -0.11061022E+04 -0.61176252E-07 0.23522645E-03 + 22 -0.11061022E+04 0.53636995E-07 0.24187179E-04 + 23 -0.11061022E+04 -0.50527660E-07 0.84197367E-05 + +Total Energy: -1106.1021745388 H -30098.5716 eV +Extrapolated to 0K: -1106.1100449305 H -30098.7857 eV +Total Mermin free energy: -1106.1179153221 H -30098.9999 eV +Force related energy: -1106.1179153221 H -30098.9999 eV + +Volume: 0.511635E+05 au^3 0.758166E+04 A^3 +Pressure: -0.331147E-07 au -0.974266E+06 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061179E+03 H energy change -4.3851387E-06 H +gradient norm 1.6094613E-03 H/a0 max. gradient 1.6491670E-04 H/a0 +step length 2.5841741E-02 a0 max. step 2.5288514E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 291 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061022E+04 0.00000000E+00 0.78027852E-02 + 2 -0.11061021E+04 0.11410403E-03 0.14727289E+00 + 3 -0.11060541E+04 0.47970723E-01 0.15618324E-01 + 4 -0.11061015E+04 -0.47441301E-01 0.83738871E-02 + 5 -0.11061020E+04 -0.44344835E-03 0.21609092E-01 + 6 -0.11061011E+04 0.90897490E-03 0.10231750E-02 + 7 -0.11061022E+04 -0.11105913E-02 0.11614435E-01 + 8 -0.11061019E+04 0.24062373E-03 0.16118183E-02 + 9 -0.11061022E+04 -0.23828605E-03 0.71847717E-02 + 10 -0.11061021E+04 0.94167374E-04 0.20040825E-02 + 11 -0.11061022E+04 -0.93285562E-04 0.27815742E-03 + 12 -0.11061022E+04 -0.51622867E-05 0.51318441E-03 + 13 -0.11061022E+04 0.15898286E-06 0.53664991E-03 + 14 -0.11061022E+04 0.21464075E-08 0.34630155E-03 + 15 -0.11061022E+04 -0.29669991E-07 0.39575427E-03 + 16 -0.11061022E+04 0.89841478E-07 0.77491936E-03 + 17 -0.11061022E+04 0.69801968E-06 0.46662352E-04 + 18 -0.11061022E+04 -0.10601916E-05 0.59455513E-04 + 19 -0.11061022E+04 -0.34751793E-08 0.78466888E-04 + 20 -0.11061022E+04 0.64574124E-08 0.14096524E-04 + 21 -0.11061022E+04 -0.91622496E-08 0.91090193E-04 + 22 -0.11061022E+04 0.16947524E-07 0.37798025E-04 + 23 -0.11061022E+04 -0.13897079E-07 0.99179542E-05 + +Total Energy: -1106.1021781664 H -30098.5717 eV +Extrapolated to 0K: -1106.1100485536 H -30098.7858 eV +Total Mermin free energy: -1106.1179189407 H -30099.0000 eV +Force related energy: -1106.1179189407 H -30099.0000 eV + +Volume: 0.511639E+05 au^3 0.758171E+04 A^3 +Pressure: -0.183940E-07 au -0.541170E+06 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061179E+03 H energy change -3.6186634E-06 H +gradient norm 1.5691824E-03 H/a0 max. gradient 2.1528866E-04 H/a0 +step length 2.8823292E-02 a0 max. step 2.5846687E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 292 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061022E+04 0.00000000E+00 0.11302460E-02 + 2 -0.11061022E+04 -0.55786131E-07 0.27932180E-01 + 3 -0.11060999E+04 0.22428160E-02 0.33708080E-02 + 4 -0.11061021E+04 -0.22091112E-02 0.25775191E-02 + 5 -0.11061022E+04 -0.30775219E-04 0.71320734E-02 + 6 -0.11061021E+04 0.72283140E-04 0.91718639E-03 + 7 -0.11061022E+04 -0.77490840E-04 0.19523383E-02 + 8 -0.11061022E+04 0.37814543E-05 0.53658401E-03 + 9 -0.11061022E+04 -0.44181190E-05 0.40348137E-02 + 10 -0.11061022E+04 0.29304138E-04 0.10755215E-03 + 11 -0.11061022E+04 -0.29840459E-04 0.18196644E-02 + 12 -0.11061022E+04 0.27196979E-05 0.24097259E-03 + 13 -0.11061022E+04 -0.26223463E-05 0.40022660E-03 + 14 -0.11061022E+04 0.40797204E-07 0.89819241E-04 + 15 -0.11061022E+04 -0.14323109E-06 0.70729512E-03 + 16 -0.11061022E+04 0.13121373E-05 0.23816273E-04 + 17 -0.11061022E+04 -0.13325957E-05 0.28402023E-03 + 18 -0.11061022E+04 0.72302782E-07 0.31628020E-04 + 19 -0.11061022E+04 -0.72691364E-07 0.23531130E-03 + 20 -0.11061022E+04 0.55703140E-07 0.30974304E-04 + 21 -0.11061022E+04 -0.55514192E-07 0.16995926E-03 + 22 -0.11061022E+04 0.24975861E-07 0.13679475E-04 + 23 -0.11061022E+04 -0.25986083E-07 0.59358679E-05 + +Total Energy: -1106.1021817007 H -30098.5718 eV +Extrapolated to 0K: -1106.1100520834 H -30098.7859 eV +Total Mermin free energy: -1106.1179224661 H -30099.0001 eV +Force related energy: -1106.1179224661 H -30099.0001 eV + +Volume: 0.511639E+05 au^3 0.758171E+04 A^3 +Pressure: 0.435394E-07 au 0.128097E+07 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061179E+03 H energy change -3.5254031E-06 H +gradient norm 1.4126582E-03 H/a0 max. gradient 2.0011296E-04 H/a0 +step length 8.8912646E-03 a0 max. step 7.2509658E-04 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 293 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061022E+04 0.00000000E+00 0.25813018E-02 + 2 -0.11061022E+04 0.10520937E-04 0.49950898E-01 + 3 -0.11060956E+04 0.65990487E-02 0.95961735E-02 + 4 -0.11061018E+04 -0.62771465E-02 0.15787585E-02 + 5 -0.11061022E+04 -0.33001414E-03 0.10647028E-01 + 6 -0.11061019E+04 0.26358704E-03 0.56211915E-03 + 7 -0.11061022E+04 -0.26904191E-03 0.40067974E-02 + 8 -0.11061022E+04 0.23339556E-04 0.13054977E-02 + 9 -0.11061022E+04 -0.20308741E-04 0.23637697E-02 + 10 -0.11061022E+04 0.65489662E-05 0.53579616E-03 + 11 -0.11061022E+04 -0.98058679E-05 0.74604116E-03 + 12 -0.11061022E+04 0.71797422E-06 0.72956550E-03 + 13 -0.11061022E+04 -0.55843657E-06 0.24425160E-03 + 14 -0.11061022E+04 -0.47013373E-06 0.11987121E-03 + 15 -0.11061022E+04 -0.36877964E-07 0.64653290E-03 + 16 -0.11061022E+04 0.77456662E-06 0.57120665E-04 + 17 -0.11061022E+04 -0.82122028E-06 0.35962033E-03 + 18 -0.11061022E+04 0.20923562E-06 0.74597328E-04 + 19 -0.11061022E+04 -0.20720381E-06 0.10808262E-03 + 20 -0.11061022E+04 0.16049853E-07 0.28807995E-04 + 21 -0.11061022E+04 -0.21596179E-07 0.92860429E-04 + 22 -0.11061022E+04 0.13299086E-07 0.16900470E-04 + 23 -0.11061022E+04 -0.15366595E-07 0.64775347E-05 + +Total Energy: -1106.1021853725 H -30098.5719 eV +Extrapolated to 0K: -1106.1100557478 H -30098.7860 eV +Total Mermin free energy: -1106.1179261230 H -30099.0002 eV +Force related energy: -1106.1179261230 H -30099.0002 eV + +Volume: 0.511639E+05 au^3 0.758171E+04 A^3 +Pressure: 0.124548E-06 au 0.366433E+07 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061179E+03 H energy change -3.6568788E-06 H +gradient norm 1.3056925E-03 H/a0 max. gradient 1.2269478E-04 H/a0 +step length 1.0675022E-02 a0 max. step 1.0734868E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 294 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061022E+04 0.00000000E+00 0.30960252E-02 + 2 -0.11061022E+04 0.15863691E-04 0.54352798E-01 + 3 -0.11060955E+04 0.66915265E-02 0.11873680E-01 + 4 -0.11061018E+04 -0.63133118E-02 0.14617302E-02 + 5 -0.11061022E+04 -0.39094823E-03 0.57882865E-02 + 6 -0.11061021E+04 0.91680829E-04 0.40994257E-03 + 7 -0.11061022E+04 -0.96819967E-04 0.35939164E-02 + 8 -0.11061022E+04 0.24126491E-04 0.12066895E-02 + 9 -0.11061022E+04 -0.21920050E-04 0.14323815E-02 + 10 -0.11061022E+04 0.67205178E-06 0.25135042E-03 + 11 -0.11061022E+04 -0.32022317E-05 0.89085463E-03 + 12 -0.11061022E+04 0.13038286E-05 0.30524514E-03 + 13 -0.11061022E+04 -0.11569753E-05 0.19013476E-03 + 14 -0.11061022E+04 -0.17568550E-06 0.47930808E-03 + 15 -0.11061022E+04 0.60014827E-06 0.10977647E-03 + 16 -0.11061022E+04 -0.62858089E-06 0.56595986E-04 + 17 -0.11061022E+04 -0.18470246E-07 0.14677928E-03 + 18 -0.11061022E+04 0.30395540E-07 0.12374257E-04 + 19 -0.11061022E+04 -0.38569624E-07 0.90911236E-04 + 20 -0.11061022E+04 0.98511919E-08 0.32890723E-04 + 21 -0.11061022E+04 -0.87190983E-08 0.15443459E-03 + 22 -0.11061022E+04 0.38897042E-07 0.76595518E-05 + +Total Energy: -1106.1021877890 H -30098.5719 eV +Extrapolated to 0K: -1106.1100581530 H -30098.7861 eV +Total Mermin free energy: -1106.1179285170 H -30099.0003 eV +Force related energy: -1106.1179285170 H -30099.0003 eV + +Volume: 0.511640E+05 au^3 0.758173E+04 A^3 +Pressure: 0.172532E-06 au 0.507608E+07 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061179E+03 H energy change -2.3939651E-06 H +gradient norm 1.3061106E-03 H/a0 max. gradient 1.7134460E-04 H/a0 +step length 9.8307532E-03 a0 max. step 8.3412554E-04 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 295 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061022E+04 0.00000000E+00 0.55920782E-02 + 2 -0.11061021E+04 0.55941687E-04 0.11011451E+00 + 3 -0.11060778E+04 0.24344854E-01 0.99515504E-02 + 4 -0.11061021E+04 -0.24277762E-01 0.99357779E-02 + 5 -0.11061020E+04 0.27582822E-04 0.32624122E-01 + 6 -0.11061005E+04 0.15360458E-02 0.69814666E-03 + 7 -0.11061022E+04 -0.16881677E-02 0.97683245E-02 + 8 -0.11061020E+04 0.18623269E-03 0.12374857E-02 + 9 -0.11061022E+04 -0.18426882E-03 0.99354230E-02 + 10 -0.11061021E+04 0.12869905E-03 0.35332863E-02 + 11 -0.11061022E+04 -0.10663660E-03 0.40098283E-03 + 12 -0.11061022E+04 -0.24565670E-04 0.60384546E-03 + 13 -0.11061022E+04 0.28933982E-06 0.10397957E-02 + 14 -0.11061022E+04 0.96973031E-06 0.73004053E-03 + 15 -0.11061022E+04 0.15818841E-06 0.27691827E-03 + 16 -0.11061022E+04 -0.14309073E-05 0.50635221E-03 + 17 -0.11061022E+04 0.50088579E-06 0.45871563E-04 + 18 -0.11061022E+04 -0.69154567E-06 0.39029382E-03 + 19 -0.11061022E+04 0.33458082E-06 0.37424674E-04 + 20 -0.11061022E+04 -0.33873243E-06 0.36298014E-04 + 21 -0.11061022E+04 0.12953478E-08 0.23045968E-03 + 22 -0.11061022E+04 0.86876753E-07 0.11946079E-04 + 23 -0.11061022E+04 -0.87110948E-07 0.10978629E-04 + 24 -0.11061022E+04 0.41836756E-09 0.47066481E-05 + +Total Energy: -1106.1021900417 H -30098.5720 eV +Extrapolated to 0K: -1106.1100603564 H -30098.7862 eV +Total Mermin free energy: -1106.1179306711 H -30099.0003 eV +Force related energy: -1106.1179306711 H -30099.0003 eV + +Volume: 0.511648E+05 au^3 0.758184E+04 A^3 +Pressure: 0.217613E-06 au 0.640240E+07 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061179E+03 H energy change -2.1541032E-06 H +gradient norm 1.4569522E-03 H/a0 max. gradient 1.9125575E-04 H/a0 +step length 6.2940904E-02 a0 max. step 4.6447436E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 296 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061022E+04 0.00000000E+00 0.42308061E-02 + 2 -0.11061022E+04 0.25720047E-04 0.78712724E-01 + 3 -0.11060932E+04 0.89541221E-02 0.92668612E-02 + 4 -0.11061021E+04 -0.88719088E-02 0.53307792E-02 + 5 -0.11061022E+04 -0.78016712E-04 0.15656113E-01 + 6 -0.11061017E+04 0.49961396E-03 0.23377086E-03 + 7 -0.11061022E+04 -0.52936214E-03 0.28159208E-02 + 8 -0.11061022E+04 0.12517105E-04 0.72547530E-03 + 9 -0.11061022E+04 -0.11866211E-04 0.30168641E-02 + 10 -0.11061022E+04 0.18727177E-04 0.45185641E-03 + 11 -0.11061022E+04 -0.19092785E-04 0.41312614E-03 + 12 -0.11061022E+04 0.81117832E-07 0.68594058E-03 + 13 -0.11061022E+04 0.24756127E-06 0.10092887E-03 + 14 -0.11061022E+04 -0.68331292E-06 0.79911630E-04 + 15 -0.11061022E+04 0.86572527E-08 0.36246726E-03 + 16 -0.11061022E+04 0.28708018E-06 0.52749493E-04 + 17 -0.11061022E+04 -0.29779153E-06 0.12455578E-03 + 18 -0.11061022E+04 0.15586920E-07 0.15452218E-03 + 19 -0.11061022E+04 0.11932570E-07 0.19231649E-04 + 20 -0.11061022E+04 -0.32912112E-07 0.16985425E-04 + 21 -0.11061022E+04 -0.11984866E-08 0.66711368E-04 + 22 -0.11061022E+04 0.58257683E-08 0.55345335E-05 + +Total Energy: -1106.1021899511 H -30098.5720 eV +Extrapolated to 0K: -1106.1100602589 H -30098.7861 eV +Total Mermin free energy: -1106.1179305667 H -30099.0003 eV +Force related energy: -1106.1179305667 H -30099.0003 eV + +Volume: 0.511657E+05 au^3 0.758197E+04 A^3 +Pressure: 0.202794E-06 au 0.596639E+07 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061179E+03 H energy change 1.0438748E-07 H +gradient norm 1.4565391E-03 H/a0 max. gradient 1.7281903E-04 H/a0 +step length 1.6851319E-02 a0 max. step 1.5065293E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 297 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061022E+04 0.00000000E+00 0.54837965E-02 + 2 -0.11061021E+04 0.49638656E-04 0.97889420E-01 + 3 -0.11060857E+04 0.16407585E-01 0.14515985E-01 + 4 -0.11061017E+04 -0.16002524E-01 0.43223931E-02 + 5 -0.11061021E+04 -0.40481846E-03 0.15537952E-01 + 6 -0.11061016E+04 0.52252872E-03 0.42177160E-03 + 7 -0.11061022E+04 -0.57345355E-03 0.67249340E-02 + 8 -0.11061021E+04 0.53443885E-04 0.15945256E-02 + 9 -0.11061022E+04 -0.46748442E-04 0.35473116E-02 + 10 -0.11061022E+04 0.19199636E-04 0.62659582E-03 + 11 -0.11061022E+04 -0.25932558E-04 0.10597850E-02 + 12 -0.11061022E+04 0.11720938E-05 0.12514461E-02 + 13 -0.11061022E+04 0.72205853E-06 0.19481677E-03 + 14 -0.11061022E+04 -0.21953197E-05 0.13988650E-03 + 15 -0.11061022E+04 -0.37834980E-08 0.11227380E-02 + 16 -0.11061022E+04 0.32785395E-05 0.67477529E-04 + 17 -0.11061022E+04 -0.33272070E-05 0.42546794E-03 + 18 -0.11061022E+04 0.23848042E-06 0.40457852E-04 + 19 -0.11061022E+04 -0.24544124E-06 0.29298993E-03 + 20 -0.11061022E+04 0.19326581E-06 0.22477527E-04 + 21 -0.11061022E+04 -0.19575418E-06 0.19178596E-03 + 22 -0.11061022E+04 0.72476496E-07 0.11438312E-04 + 23 -0.11061022E+04 -0.71867134E-07 0.99881251E-05 + +Total Energy: -1106.1021913946 H -30098.5720 eV +Extrapolated to 0K: -1106.1100616968 H -30098.7862 eV +Total Mermin free energy: -1106.1179319990 H -30099.0003 eV +Force related energy: -1106.1179319990 H -30099.0003 eV + +Volume: 0.511665E+05 au^3 0.758210E+04 A^3 +Pressure: 0.124607E-06 au 0.366607E+07 Pa +>> Charges saved for restart in charges.bin + +total energy -1.1061179E+03 H energy change -1.4323227E-06 H +gradient norm 1.3740899E-03 H/a0 max. gradient 1.3172770E-04 H/a0 +step length 2.1414448E-02 a0 max. step 1.8461398E-03 a0 + +-------------------------------------------------------------------------------- + +*** Geometry step: 298 + + iSCC Total electronic Diff electronic SCC error + 1 -0.11061022E+04 0.00000000E+00 0.19753447E-02 + 2 -0.11061022E+04 0.98957646E-05 0.49520549E-01 + 3 -0.11060956E+04 0.65682230E-02 0.53376725E-02 + 4 -0.11061021E+04 -0.64962099E-02 0.26068032E-02 + 5 -0.11061022E+04 -0.69306156E-04 0.99498674E-02 + 6 -0.11061020E+04 0.19299614E-03 0.39493238E-03 + 7 -0.11061022E+04 -0.20554103E-03 0.20098522E-02 + 8 -0.11061022E+04 0.73919673E-05 0.11242868E-02 + 9 -0.11061022E+04 -0.46808514E-05 0.32116237E-02 + 10 -0.11061022E+04 0.10707609E-04 0.17038004E-03 + 11 -0.11061022E+04 -0.13629274E-04 0.80104136E-03 + 12 -0.11061022E+04 0.98964210E-06 0.17888803E-03 + 13 -0.11061022E+04 -0.99307931E-06 0.73462903E-03 + 14 -0.11061022E+04 0.87209492E-06 0.10016724E-03 + 15 -0.11061022E+04 -0.90237313E-06 0.61107893E-03 + 16 -0.11061022E+04 0.93634139E-06 0.26866326E-04 + 17 -0.11061022E+04 -0.95885434E-06 0.20547600E-03 + 18 -0.11061022E+04 0.83585519E-07 0.26726545E-04 + 19 -0.11061022E+04 -0.85403599E-07 0.19738101E-03 + 20 -0.11061022E+04 0.97968723E-07 0.16430183E-04 + 21 -0.11061022E+04 -0.97403245E-07 0.52430674E-04 + 22 -0.11061022E+04 0.39347015E-08 0.19764742E-04 + 23 -0.11061022E+04 -0.21900632E-08 0.73691714E-05 + +Total Energy: -1106.1021916044 H -30098.5720 eV +Extrapolated to 0K: -1106.1100619134 H -30098.7862 eV diff --git a/force_field_mixing_rules.def b/force_field_mixing_rules.def new file mode 100644 index 0000000..a6f6511 --- /dev/null +++ b/force_field_mixing_rules.def @@ -0,0 +1,109 @@ +# general rule for shifted vs truncated +shifted +# general rule tailcorrections +no +# number of defined interactions +100 +# type interaction, parameters. IMPORTANT: define shortest matches first, so that more specific ones overwrites these +Ac_ lennard-jones 16.6173404 3.098545742 +Ag_ lennard-jones 18.1280077 2.804549165 +Al_ lennard-jones 254.2956636 4.008153333 +Am_ lennard-jones 7.049780774 3.012128566 +As_ lennard-jones 155.5987328 3.768501578 +At_ lennard-jones 143.0098386 4.231768911 +Au_ lennard-jones 19.63867501 2.933729479 +B_ lennard-jones 90.64003852 3.637539466 +Ba_ lennard-jones 183.2943001 3.298997953 +Be_ lennard-jones 42.80224041 2.445516981 +Bi_ lennard-jones 260.8418886 3.893227398 +Bk_ lennard-jones 6.546225004 2.97471082 +Br_ lennard-jones 126.3924982 3.73197473 +C_ lennard-jones 52.8733558 3.430850964 +Ca_ lennard-jones 119.8462732 3.028164743 +Cd_ lennard-jones 114.8107155 2.537279549 +Ce_ lennard-jones 6.546225004 3.168035842 +Cf_ lennard-jones 6.546225004 2.951547453 +Cl_ lennard-jones 114.3071597 3.51637724 +Cm_ lennard-jones 6.546225004 2.963129137 +Co_ lennard-jones 7.049780774 2.558661118 +Cr_ lennard-jones 7.553336543 2.693186825 +Cs_ lennard-jones 22.66000963 4.02418951 +Cu_ lennard-jones 2.517778848 3.11369102 +Dy_ lennard-jones 3.524890387 3.054000806 +Er_ lennard-jones 3.524890387 3.021037553 +Es_ lennard-jones 6.042669235 2.939074871 +Eu_ lennard-jones 4.028446156 3.111909222 +F_ lennard-jones 25.17778848 2.996983288 +Fe_ lennard-jones 6.546225004 2.594297067 +Fm_ lennard-jones 6.042669235 2.927493188 +Fr_ lennard-jones 25.17778848 4.365403719 +Ga_ lennard-jones 208.9756444 3.904809082 +Gd_ lennard-jones 4.532001926 3.000546883 +Ge_ lennard-jones 190.8476367 3.813046514 +H_ lennard-jones 22.15645386 2.571133701 +Hf_ lennard-jones 36.25601541 2.798312874 +Hg_ lennard-jones 193.8689713 2.409881033 +Ho_ lennard-jones 3.524890387 3.03707373 +I_ lennard-jones 170.7054059 4.009044232 +In_ lennard-jones 301.629906 3.976080979 +Ir_ lennard-jones 36.75957118 2.53015236 +K_ lennard-jones 17.62445193 3.396105914 +La_ lennard-jones 8.560448083 3.137745285 +Li_ lennard-jones 12.58889424 2.183592758 +Lu_ lennard-jones 20.64578655 3.242871334 +Lw_ lennard-jones 5.539113465 2.882948252 +Md_ lennard-jones 5.539113465 2.916802403 +Mg_ lennard-jones 55.89469042 2.691405028 +Mn_ lennard-jones 6.546225004 2.637951104 +Mo_ lennard-jones 28.1991231 2.719022888 +N_ lennard-jones 34.7453481 3.260689308 +Na_ lennard-jones 15.10667309 2.657550876 +Nb_ lennard-jones 29.7097904 2.819694443 +Nd_ lennard-jones 5.035557696 3.184962917 +Ni_ lennard-jones 7.553336543 2.524806967 +No_ lennard-jones 5.539113465 2.893639037 +Np_ lennard-jones 9.567559622 3.050437211 +O_ lennard-jones 30.21334617 3.118145513 +Os_ lennard-jones 18.63156347 2.779604001 +P_ lennard-jones 153.5845097 3.694556984 +Pa_ lennard-jones 11.07822693 3.050437211 +Pb_ lennard-jones 333.8574752 3.828191792 +Pd_ lennard-jones 24.17067694 2.582715384 +Pm_ lennard-jones 4.532001926 3.160017753 +Po_ lennard-jones 163.6556251 4.195242064 +Pr_ lennard-jones 5.035557696 3.212580778 +Pt_ lennard-jones 40.28446156 2.45353507 +Pu_ lennard-jones 8.056892313 3.050437211 +Ra_ lennard-jones 203.4365309 3.275834587 +Rb_ lennard-jones 20.14223078 3.665157326 +Re_ lennard-jones 33.23468079 2.631714813 +Rh_ lennard-jones 26.68845579 2.609442345 +Ru_ lennard-jones 28.1991231 2.639732902 +S_ lennard-jones 137.9742809 3.594776328 +Sb_ lennard-jones 226.0965405 3.937772334 +Sc_ lennard-jones 9.567559622 2.935511276 +Se_ lennard-jones 146.5347289 3.74622911 +Si_ lennard-jones 202.4294194 3.826409994 +Sm_ lennard-jones 4.028446156 3.135963488 +Sn_ lennard-jones 285.5161213 3.91282717 +Sr_ lennard-jones 118.3356058 3.243762233 +Ta_ lennard-jones 40.78801733 2.824148937 +Tb_ lennard-jones 3.524890387 3.074491476 +Tc_ lennard-jones 24.17067694 2.670914357 +Te_ lennard-jones 200.4151963 3.98231727 +Th_ lennard-jones 13.09245001 3.025492047 +Ti_ lennard-jones 8.560448083 2.82860343 +Tl_ lennard-jones 342.4179233 3.872736728 +Tm_ lennard-jones 3.021334617 3.005892275 +U_ lennard-jones 11.07822693 3.024601148 +V_ lennard-jones 8.056892313 2.80098557 +W_ lennard-jones 33.73823656 2.734168166 +Y_ lennard-jones 36.25601541 2.980056212 +Yb_ lennard-jones 114.8107155 2.988965199 +Zn_ lennard-jones 62.44091543 2.461553158 +Zr_ lennard-jones 34.7453481 2.783167595 +Ow lennard-jones 78.020 3.154 +Lw none +Hw none +# general mixing rule for Lennard-Jones +Lorentz-Berthelot