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

[Giuseppe Mattioli]

Dear Michal
Yes, it is. But do not expect extremely smooth convergence... AFAIK  
you must recompile QE with link to a not so old version of libxc to  
use SCAN.
HTH
Giuseppe

Quoting Michal Krompiec <michal.krompiec at gmail.com>:

> 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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>>
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GIUSEPPE MATTIOLI
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