[QE-users] restarting a noncolinear calculation LSDA potential: not possible with PAW?

[Guido Menichetti]

Dear all,

I met the same problem this morning using PAW pseudos.
I tried using the flag "lforcet=.true." and the error message was gone.
I do not think it solved the problem anyway. I will check the result with
other pseudos.

Best regards,
Guido

Il giorno gio 11 ott 2018 alle ore 13:16 Paolo Giannozzi <
p.giannozzi at gmail.com> ha scritto:

> On Thu, Oct 11, 2018 at 1:12 PM Christoph Wolf <wolf.christoph at qns.science>
> wrote:
>
>
>> *     Error in routine read_scf (1):     Reading PAW becsum*
>>
>> When changing PAW to NC pseudos it only throws the usual warning:
>>
>>
>> *     Message from routine read_rhog:     some spin components not found*
>>
>> Is this a bug or expected for PAW pseudos?
>>
>
> neither: nobody ever considered this case with PAW (USPP instead should
> work: see PP/examples/ForceTheorem_examplecase)
>
> Paolo
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
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-- 
***************************************
Guido Menichetti
Post-Doc researcher in Solid State Physics
Istituto Italiano di Tecnologia
Graphene Labs: Theory and technology of 2D materials
Address: Via Morego, 30, 16163 Genova
Email:   guido.menichetti at iit.it
             guido.menichetti at df.unipi.it
             menichetti.guido at gmail.com
****************************************
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