[QE-users] Meta-GGA not implemented with USPP/PAW

[Paolo Giannozzi]

There are many norm-conserving PP's as well, including a few generated with
TPSS meta-GGA, in the various PP tables available on the web server (and on
other sites as well: see "More about pseudopotentials")

The implementation of meta-GGA with USPP or PAW is not completely
straightforward: the kinetic energy density as it is computed now does not
include the contribution from the augmentation part

Paolo

On Thu, Sep 6, 2018 at 10:26 AM, Michal Krompiec <michal.krompiec at gmail.com>
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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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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