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Keep track of specific atoms by atom index. Useful for magmom, phonons, possibly NEBs, especially where atomic position changes drastically upon relaxation.
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## System
* Pymatgen version: 4.5.0
* Python version: 3.5.2
* OS version: macOS Sierra
## Summary
* Sometimes, Pymatgen failed to read cif files directly downloaded from ICSD-Desktop. The …
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Here is the stack trace:
`INFO:__main__:setting INCAR parameter SIGMA = 0.025
INFO:__main__:setting INCAR parameter SIGMA = 0.5
INFO:__main__:setting jobs in the directory: Slab__SIGMA__0_025
IN…
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```
I noticed strange behavior when reading in results from a Relax() run to start a Vasp() run.
The order of the POTCAR rearranged, but the structure file stayed constant -- leading to atoms
being i…
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I need to generate explicit k-points (considered symmetry of structure) for the vasp calculations (I also need it for correct Bootstrap fermi-surface calculation). I know that I could generate k-point…
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I believe there is a design flaw in the way the vasp wrapper writes the INCAR for per atom tags such as MAGMOM from the SPECIES file. It writes out the value of MAGMOM for each species in an array for…
skk74 updated
7 years ago
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## System
* Pymatgen version: 4.5.2
* Python version: 2.7.12
* OS version: RHEL 6.8
## Summary
I want to use pymatgen to read in a POSCAR and output a cif with the symmetry information in…
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# Discription
Thanks first for the great widget, I tried to integrate it with ASE and it worked quit well.
Here's some feature that I'm not very clear about.
I tried to customize some settings for…
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您好！这几天在学习VASP，看到您提供的代码，觉得挺好的，想试用一下。但是发现按照您的scripts里边的例子，调用XsdFile类创建POSCAR时候，出现了两个问题。
- 您的这个代码不能识别P1群之外的其他空间群吗？我发现如果我用Materials Studio 7.0创建的.xsd文件，如果不是P1群，生成的POSCAR就缺对称原子。
- 创建的POSCAR总是缺第一个原子。比如我用了一个…
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## System
* Pymatgen version: 4.5.2
* Python version: 3.5.2
* OS version: OS X 10.10.5
## Summary
* structure.make_supercell() seems to hang after a certain number of iterative updates
* c…