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nomad-coe / electronic-parsers

Apache License 2.0
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Extend VASP parsing of charges and magnetism #206

Open ndaelman-hu opened 4 months ago

ndaelman-hu commented 4 months ago

Fix a bug about capturing the valence electrons ('ZVAL') + add extraction of atomic charges and magentizations.

Closes #174 and Uday's request

ondracka commented 4 months ago

Any chance you can also add parsing of n_spin_channels while here (i.e., ISPIN)?

ndaelman-hu commented 4 months ago

Any chance you can also add parsing of n_spin_channels while here (i.e., ISPIN)?

Okay, I'll look into it.

ndaelman-hu commented 4 months ago

Okay, so the total atomic charges are in. I can also add the projected charges, as well as atomic magnetism, but that'll require extending the schema. @JosePizarro3 We should keep this in mind for when we design data.ModelOutput.

Lastly, VASP only reports atomic charges / magnetizations in the OUTCAR, but not vasprun.xml to my knowledge. Not sure about the new HDF5 format.