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

[Paolo Giannozzi]

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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