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

[BARRETEAU Cyrille]

Dear all

Yes we have recently aslo been faced with this type of error with version 6.2.1 and 6.3.
Strangely sometimes (also depending on the machine!) the calculation runs normallly although the warning message is present, but sometimes it just crashes.

It was not present in the previous version where the spin-polarization.dat file still existed.

We are working on a systematic study of  the magnetic anisotrop in various systems and we get these erratic crashes depending on small variation of the input parameters.

Cyrille




========================
Cyrille Barreteau
CEA Saclay, IRAMIS, SPEC Bat. 771
91191 Gif sur Yvette Cedex, FRANCE
~~~~~~~~~~~~~~~~~~~~~~~~~~~~
+33 1 69 08 38 56 /+33  6 47 53 66 52  (mobile)
email:     cyrille.barreteau at cea.fr
Web:     http://iramis.cea.fr/Pisp/cyrille.barreteau/
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De : users [users-bounces at lists.quantum-espresso.org] de la part de Guido Menichetti [menichetti.guido at gmail.com]
Envoyé : jeudi 11 octobre 2018 14:46
À : Quantum Espresso users Forum
Objet : Re: [QE-users] restarting a noncolinear calculation LSDA potential: not possible with PAW?

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<mailto: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<mailto:guido.menichetti at iit.it>
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