[QE-users] Meta-GGA not implemented with USPP/PAW
Ari P Seitsonen
Ari.P.Seitsonen at iki.fi
Thu Sep 6 10:45:11 CEST 2018
Dear Michal,
Just a small note: PSlibrary does contain the inputs for the creation of
norm-conserving pseudo potentials as well, they are just not created by
default; from 'make_ps':
# Uncomment the following line to generate the NC-PPs. Be very careful
# these PPs are completely untested.
#
#. ../nc_ps_collection.job
Greetings from Paris,
apsi
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
Ecole Normale Supérieure (ENS), Département de Chimie, Paris
Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935
On Thu, 6 Sep 2018, Michal Krompiec wrote:
> Dear All,I'm trying to use a meta-GGA functional and I got this error: Meta-GGA not implemented with USPP/PAW. Does it mean that
> ultra-soft pseudopotentials or PAW cannot be used in conjunction with meta-GGA in QE? It is a bit confusing as all pseudopotentials from
> the PS library are USPP or PAW. Am I missing something?
> Thanks in advance,
> Michal Krompiec
>
>
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