Andrew S. Rosen
Andrew S. Rosen
@hongyi-zhao: Yes, this thread is for brainstorming new ideas (without any guarantee of action in the immediate future). Fur bug reports, a new issue should be opened dedicated to that...
I have confirmed that @mkhorton is correct in that the total and diff are spin up and spin down, respectively, unlike the CHGCAR.
Good catch. This definitely runs the risk of being a "gotcha" for the uninitiated.
@prathami11, when you get a moment, can you please upload an INCAR, KPOINTS, and POSAR file here for the job corresponding to this message (note: do not share the POTCAR...
Thanks for the report. > This issue could be caused by that jobflow also has a same decorator @job as quacc. This is not the issue, as the quacc `@job`...
You may wish to consider using the conda-installable fork of zeo++ that has been patched by EPFL: https://github.com/lsmo-epfl/zeopp-lsmo
Tagging @esoteric-ephemera in case it impacts his ongoing atomate2 work.
> Does this mean that if CHGCAR or WAVECAR are present, the MAGMOM tag is effectively ignored? If the MAGMOM is properly initialized in the first calculation, then it (or...
> (Or maybe better, uses bader / OUTCAR to assign better charge states?) Please don't 😅 Bader is actually awful for predicting oxidations states, especially in complex materials (don't even...
This seems pretty clear cut to me. Atomate1 is a thing of the past now. It's not maintained. If people want to use something from atomate1, it should be ported...