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I'm trying to run a small benchmark to test my CUDA VASP build. I copied `INCAR` and `KPOINTS` from `Benchmarks/GeTe/InputFiles/`, and copied `Benchmarks/GeTe/InputFiles/POSCAR_GeTe-128.vasp`
to `POS…
tkphd updated
6 years ago
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Hi,
I am wondering if I can customize my INCAR by pymatgen ? For instance, is there a way to automatically write GGA+U 's parameters U and J in INCAR by the elements' order in POSCAR ? Other tags …
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Currently there are hardwired paths that depend on where the tests are executed. Replace these with paths that use the `__file__` to determine the path. For example,
```
def test_get_aea():
- …
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Dear developer,
I enumerate about 600 configurations. After I finished about 200 DFT calculations, I fit a cluster expansion. The CV score is about 5% and the ground state configurations are there …
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Dear Professor Togo,
I want to report that Phonopy may have a bug that leads to spurious discontinuities in the band dispersion at gamma point after NAC. Let me use the case [mp-540957-20180417](h…
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The proposed algorithm
1, get the table of neighbors for each atom (based on the criterion of 1.2*sum(radii))
2, For each i, find the list of j-i-k,
if the option of calc_DDF is on, for each j-i…
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Extract good POSCAR (current in python-2.7. need to rewrite)
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output the data file of predicted phonon band and dos in 'phonon' mode for post process
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@qzhu2017
This is troublesome during learning, this is causing main to crash. I need to find these structures in order to determine the reasoning for this issue.
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Dear community,
first of all I would like to thank you for the great work you put into the project. I started working with pymatgen a few months ago. I stumbled across the "bug" by accident and di…
MLars updated
6 years ago