[QE-users] Systematic failure of PAW PP testing

[Paolo Giannozzi]

There was a bug (found by Andrea Dal Corso)  in the atomic code: the
testing of PAW sets was broken since v.6.5. Please see
https://gitlab.com/QEF/q-e/-/merge_requests/1664. Thank you for reporting
this

Paolo

On Wed, Nov 24, 2021 at 10:32 AM Chiara Biz <chiara.biz at magnetocat.com>
wrote:

> Dear QE team,
>
> we would like to seek your expertise to solve our problem (we already
> looked at Prof. Giannozzi's notes, online material and mailing list). We
> are compiling pseudopotentials for OPTB86B functional: we are using the Da
> Corso's inputs for PBE and, with very minor or no tweaking, we are able to
> generate relevant USPPs suitable for our study. *Such generated USPPs
> behave well and they pass all the testing with smooth (and remarkable)
> accuracy.*
>
> We saw that Da Corso used the same input for USPP and PAW generation (from
> the website), just modifying the keyword lpaw=.true, so we did the same,
> but *our PAW PPs do not pass the testing, *reporting non-existing radial
> nodes for some orbitals("Warning: n=1, l=0 expected 0 nodes, found *") and
> failure of obtain consistency ("Zero norm: self consistency problem;
> state") (see attached files for Mn).
>
> Funny thing is that we also tested the published A. DaCorso's PAW PPs
> using the same methodology and *they DO NOT pass the test* (like ours).
> The published USPPs, instead, pass all tests (like ours).
>
> What is the problem here? Are we doing something wrong? Is there a bug in
> the ld1.x for the testing of PAW (seems plausible)?
>
> Many thanks for the attention, best regards
> Chiara
>
>
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> 03012 Alicante, Spain
> Tel. +34 865593094
>
>
>
>
>
>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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