[QE-users] Error reading attribute index:

[Paolo Giannozzi]

On Wed, Feb 17, 2021 at 8:02 AM Hari Paudyal via users <
users at lists.quantum-espresso.org> wrote:

>
> Could anyone help to figure out what is missing in my pp (attached:
> Nb_ONCV_PBE_FR-1.0.upf)
>

nothing is missing, but one of the "index" attributes has an incorrect
value:

$ grep -n ' index'  Nb_ONCV_PBE_FR-1.0.upf
454:       index="1"
614:       index="2"
774:       index="3"
934:       index="4"
1094:       index="5"
1254:       index="6"
1414:       index="7"
1574:       index="8"
1734:       index="9"
1894:       index="*"
...
It's a format error that is present in some ONCV pseudopotentials converted
to UPF format, when there are more than 9 projectors. It's not a problem
because 'index' is read but not used. Previously it wasn't even read. If
you do not like the warning message, edit the pseudopotential file at line
1894

Paolo
-- 
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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