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Hi !
I am new in pymatgen and I try to use it to produce KPOINTS file for band structure calculations with VASP. I use HighSymmKpath and Kpoints classes to produces the kpoints file.
Here is the sour…
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Write an atomate firetask for checking the symmetry of the input vs output structure and see if it has changed symmetry using optional parameters for tolerances.
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Although I've already written the code to load a DOS from the DOSCAR and POSCAR files, it probably makes sense to write a quick vasprun.xml parser instead. That way only one file is needed for analysi…
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I recently installed CASM and noticed several outdated commands in the instructions provided by the `casm status -n` dialog.
For instance, in the "Enumerate supercells" step,
`casm enum --superce…
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A few issues with the current implementation I would like to discuss with whoever involved in this module.
* A list of lists of floats is now used as the data structure for each long section like "…
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Hello,
I hope this is an appropriate place to ask.
I can see that 3Dmol's volume class has a 'vasp' option, and there are some references to POSCAR files in the code too, but I can't find docume…
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## System
* Pymatgen version: master
* Python version: 3.6.2
* OS version: Linux 4.12.4-1-ARCH
## Summary
* Passing `{'LDAU': True, 'LDAUU': {'S': 0.0, 'Sm': 1.0}} to MPStaticSet, the run …
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Hi,
I am able to download CIF files from material project and convert them to POSCAR. When I drag them to VESTA, original CIF file shows the structure but I cannot see the structure by using transf…
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```
s=sqw_phonons([ ifitpath 'Data/POSCAR_Al'],'metal','emt');
qh=linspace(0.01,.5,50);qk=qh; ql=qh; w=linspace(0.01,50,51);
f=iData(s,[],qh,qk,ql',w);
```
fails with:
```
Traceback (mo…
farhi updated
7 years ago
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When I was running the program (python displace.py --VASP=POSCAR.orig --mag=0.02 si222.pattern_HARMONIC), an error occurred as belows:
Number of unique displacement patterns = 13
Traceback (most …