[QE-users] norm-conserving pseudopotentials for TPSS?

[Michal Krompiec]

Dear Paolo,
Thanks. The same calculation works perfectly fine with PBE, revPBE and
PBEsol. Is SCAN less nasty than TPSS in your experience?
Best,
Michal

On Mon, 3 Jun 2019 at 08:05, Paolo Giannozzi <p.giannozzi at gmail.com> wrote:

> Very likely your error is caused by meta-GGA, not by pseudopotentials (try
> the same calculation without meta-GGA). TPSS is especially nasty.
>
> Paolo
>
> Il sab 1 giu 2019 23:48 Michal Krompiec <michal.krompiec at gmail.com> ha
> scritto:
>
>> Hello,
>> I tried calculating a SiO2 slab with some adsorbate (optimized with PBE
>> using PAW) with TPSS, but I'm getting the following error:
>>    task #        80
>>      from cdiaghg : error #         4
>>      eigenvectors failed to converge
>> I read in the FAQ that this could be caused by bad pseudopotentials. I
>> used norm-conserving pseudos from PseudoDojo, obtained for PBE. Is it why
>> my calculation failed? If so, how do I generate (or where do I find)
>> pseudos for TPSS?
>>
>> Thanks in advance,
>>
>> Michal Krompiec
>>
>> Merck KGaA and Univ. of Southampton
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