issues Search Results · repo:abelcarreras/DynaPhoPy language:Python
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inabelcarreras/DynaPhoPy (press backspace or delete to remove)Hello, I m sorry to bother you. When I used dynaphopy to draw the high temperature phonon dispersion diagram, no error
was reported.But the calculation breaks and returns to the interactive page where ...
cora0128
- 8
- Opened 24 days ago
- #37
When calculating the phonon spectrum at high temperature, the following error is displayed: Warning, fitting failed.
What is the reason?
jxsun-netizen
- 1
- Opened on Dec 11, 2024
- #36
Hi everyone,
I want to obtain the lifetime of each phonon mode. When I tried to obtain the quasiparticle phonon data by running: $
dynaphopy input_file TRAJECTORY -sdata there was an error:
Traceback ...
zhangxiaoyu2046
- 5
- Opened on Oct 28, 2024
- #35
Dear developer, I have a question about the selection of MD ensemble when using the Dynaphopy. Does the software only
support MD trajectories obtained by NVT ensemble? Is it possible to calculate anharmonic ...
1041176461
- 2
- Opened on May 23, 2024
- #32
Hi developer, I have prepared all the necessary documents, input, force contants, XDATCAR, POSCAR. But after the program
is run, it is displayed: No force contants available. And there is no data output. ...
Liang1Kai
- 4
- Opened on Apr 12, 2024
- #31
Dear developer, I want to get the renormalized FORCE_SETS from the Dynaphopy package. But I found that the IFCs I get
are in FORCE_CONSTANTS format. So I would like to know if Dynaphopy can output IFCs ...
chejunwei2
- 2
- Opened on Mar 22, 2024
- #30
Hi, I want to confirm whether the dynaphopy can be applied to calculate the phonon lifetime vs frequency as attached
figure?
Thanks,
image
Guancred
- 2
- Opened on Feb 27, 2024
- #29
Hi Abel,
I noticed that I had to adjust the symmetry tolerance from 1e-5 to 1e-2 to ensure that Phonopy recognized the space
group correctly for my system.
I am also hoping to try out force constant ...
bobleesj
- 2
- Opened on Jan 12, 2024
- #28
Hello, I have encountered some problems when I calculate phonon free energy with dynaphopy, hope to get your help.
1. The harmonic phonon free energy calculated by dynaphopy and phonopy are very different, ...
Lweiweij
- 17
- Opened on Jan 12, 2024
- #27
Hi,
When I change the format of trajectory from lammpstrj to hdf5, the size is increased from 13.5 MB to 53.1 MB. It is
quite wired because the file in hdf5 is expected to be smaller. Could you give me ...
XIANG-Xing
- 2
- Opened on Nov 22, 2023
- #26
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