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Write an interface to use in phoebe the electron-phonon coupling computed by VASP.
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I have succeeded in building vasp 6.2.1 with the dftd4 library. It would be nice to have a few test dftd4 calculations to be sure everything is being done correctly in my build. Could the dftd4 deve…
jjlow updated
2 years ago
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There are different ways how to select a pseudo potential for a VASP calculation in pyiron. In the following the different ways are briefly introduced.
# Select a pseudo potential for all atoms of …
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**Describe the bug**
I encountered an issue with `MAGMOM` when defining my own `user_incar_settings` in atomate2 0.0.14 and pymatgen 2024.3.1. The `MAGMOM` values I defined in `user_incar_settings` w…
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Dear all,
when type python createelecworkflow.py,
there are some errors.
Traceback (most recent call last):
File "/home/hyj/soft/AICON2-master/examples/Electron/createelecworkflow.py", line 1…
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To Whom It May Concern,
Please find the enclosed [link](https://github.com/veritas496/dflow101_electronic-structure-cal_VASP) for my dflow proposal.
This project is for electronic structure calc…
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Sometimes, especially when running Wannier90 in library mode it is useful to read the input file.
We should consider to include a parser for this file. As an initial approach we might reuse what is…
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[Better VASP uniqueness](https://github.com/trisacrypto/directory/blob/main/pkg/gds/server.go#L201-L209)
Currently we only check uniqueness on commonName but not the legalName, which leaves open a …
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Having access to the VASP installation on our cluster, and the potentials files, I just need a little more detailed instructions than are available [here](https://pyiron.readthedocs.io/en/latest/sourc…
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Same problem as https://github.com/KVSlab/VaSP/issues/157