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You do not need to put in anything here :)
Just open the issue by clicing the green "Submit new issue" and within 10-15s a message instructing you do upload your files should appear!
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For developer,
Using the vasp code, I tried to analyze 2d fermi surface (001 plane).
But, pyprocar result is weird.
For the same vasprun.xml, I utilized other tool and result is appropriate. (fig…
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I'm wondering if it would be possible to enhance the [rotate_elastic_constants](https://github.com/libAtoms/matscipy/blob/8124ddf3acb4729c346a3e1a0b31a6124e0a9877/matscipy/elasticity.py#L358) function…
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Sometimes the CONTCAR file gets created by VASP but is empty. Not a big problem since we are copying the file first but would be a helpful error message if something went wrong. We can validate the …
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I'm trying Ex. 6: Including displacement directions in the enumeration of a
concentration restricted cell. in EXAMPLES.
../../src/enum.x arrow_enum_struct_enum.in works and generates the expecte…
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I am trying to calculate the Raman intensities and am running into this problem in the raman directory where the vasp_raman.py script seems to overwrite the POSCAR with
`OUTCAR.0001.-1.out 1.0e-02`
…
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I was surprised to see VASP's structure file format not listed in the supported formats. The format is notoriously underspecified but the official reference can be found [here](https://cms.mpi.univie.…
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### Problem
I'd like to customize pd_entries in the FormationEnergyDiagram setup as shown below:
```
ents = MPR.get_entries_in_chemsys(['Mg', 'Ga', 'N']) or ents = loadfn("Ga_Mg_N.json")
sc_di…
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Dear Developers,
I used casm monte -s metropolis_grand_canonical.json --final-POSCAR 10 to get a POSCAR file.
Now, I tried to use casm import -p POSCAR to import this structure, but it took a lon…
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> You do not need to put in anything here :)
> Just open the issue by clicking the green "Submit new issue"; within 10-15s, a message instructing you how to upload your files should appear!