> 2023/03/03 20:21、Iurii TIMROV via users
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> But hybrids with US and PAW in QE are slow as far as I know
It is also true in the VASP.
I was a ‘usr'.
西館数芽
Kazume NISHIDATE Ph.D
Department of Systems Innovation Engineering,
Graduate School of Science and Engineering, Iwate
For GGA and GGA+U there are quite a few options, but I recommend to have a look
here: https://www.materialscloud.org/discover/sssp/table/efficiency
For PBE0, you can also try the ones mentioned above. But hybrids with US and
PAW in QE are slow as far as I know, so better to try NC (maybe
The attached input file does not correspond to GGA+U calculation but to PBE0.
Anyways, you should change the pseudopotentials for Hubbard atoms because the
ones that you use seem do not contain the atomic orbitals which are needed to
construct Hubbard projectors of GGA+U.
HTH
Iurii
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