On 06/05/2020 22:02, Shivesh Sivakumar wrote:
Nicola,
Sorry to bring up the subject again but I still can't reconcile
something. I understand that 'U' is not universal and not completely
portable between different PPs. But what I find odd is the effect of
'U'. On QE (with NCPP), 'U' seems to suppress the band gap whereas in
VASP (with PAW), 'U' seems to widen the band gap. This is what looked
very strange.
Best,
Shivesh
Not sure what to say - i.e. one would really need to delve deep into the
case study. I think the VASP PAW projectors that are used for the U are
strictly localized inside the core, and so might be quite a bit
different from those of say a NCPP pseudo. But this is the kind of
question that can be answered only by a detailed study - do you get with
no U the same results?
Where did you get the Cr norm-conserving pseudo? Is it any good?
Our recommendation is the USSP from the GBRV work of David Vanderbilt:
https://www.materialscloud.org/discover/sssp/plot/precision/Cr
nicola
----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, EPFL
http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project
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