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Thanks for your hard work for providing such a perfect code. I think this code is very helpful for the photovoltaic community. I am also a Ph.D. student. My research is also focused on the simulation…
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When using makeStr.py with the species flag the code remove the zeros from the concentration range in order to allow the resulting POSCAR to be ran directly from VASP. However, with VASP 5 it is no lo…
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When using `makeStr.py` with the `species` flag the code remove the zeros from the concentration range in order to allow the resulting POSCAR to be ran directly from VASP. However, with VASP 5 it is n…
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I am trying to import calculations with larger supercells (108 atoms with Ni-Re-Va) to my project. I used vasp.relax.report with POSCAR,OUTCAR,OSZICAR and vasprun.xml which created me a properties.cal…
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When I use the casm-calc --submit，it appear the problem as the picture show that.
I h…
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@kylebystrom can you help clean up some of the sample dataframes?
* Don't need an "idx" column (there is already a material_id column that serves as an index)
* Actually make the "material_id" the…
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Dear Atz Togo,
I tried the example Si-PBE and I obtained the FORCES_FC3 file successfully. However, when trying to create fc2.hdf and fc3.hdf I got some errors which are shown below.
[chenrf@mic…
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this needs to be one of the last things I do before uploading (less opportunity to screw things up again afterwards)
ExpHP updated
6 years ago
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Hi,
I see this on different machines. @opeil can you have a look at it?
Best,
Manuel
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> ```
> [1617.741s][TRACE] Done computing forces at displacements
> [1617.744s][TRACE] Computing sparse force constants
> [1617.757s][ WARN] Found atoms with nonzero forces at some rotations, but n…
ExpHP updated
6 years ago