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

[Michal Krompiec]

Thanks, indeed there are - for example pseudo-dojo.
MK

On Thu, 6 Sep 2018 at 10:48, Paolo Giannozzi <p.giannozzi at gmail.com> wrote:

> 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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