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<div>Dear all</div>
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<div>Yes we have recently aslo been faced with this type of error with version 6.2.1 and 6.3.</div>
<div>Strangely sometimes (also depending on the machine!) the calculation runs normallly although the warning message is present, but sometimes it just crashes.</div>
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<div>It was not present in the previous version where the spin-polarization.dat file still existed.</div>
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<div>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.<br>
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<div>Cyrille</div>
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<div style="font-family:Tahoma; font-size:13px"><b>Cyrille Barreteau</b><br>
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<div style="font-family:Tahoma; font-size:13px"><font size="2"><font face="Times New Roman">CEA Saclay<span style="background-color:white"></span></font><font face="Times New Roman">,
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<font face="Times New Roman">email: cyrille.barreteau@cea.fr </font><font face="Times New Roman"><br>
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<div id="divRpF435175" style="direction: ltr;"><font size="2" face="Tahoma" color="#000000"><b>De :</b> users [users-bounces@lists.quantum-espresso.org] de la part de Guido Menichetti [menichetti.guido@gmail.com]<br>
<b>Envoyé :</b> jeudi 11 octobre 2018 14:46<br>
<b>À :</b> Quantum Espresso users Forum<br>
<b>Objet :</b> Re: [QE-users] restarting a noncolinear calculation LSDA potential: not possible with PAW?<br>
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<div>Dear all,</div>
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<div>I met the same problem this morning using PAW pseudos.</div>
I tried using the flag "lforcet=.true." and the error message was gone.<br>
I do not think it solved the problem anyway. I will check the result with other pseudos.<br>
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Best regards, <br>
Guido<br>
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<div dir="ltr">Il giorno gio 11 ott 2018 alle ore 13:16 Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com" target="_blank" rel="noopener noreferrer">p.giannozzi@gmail.com</a>> ha scritto:<br>
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<div>On Thu, Oct 11, 2018 at 1:12 PM Christoph Wolf <wolf.christoph@qns.science> wrote:</div>
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<div><b> Error in routine read_scf (1):<br>
Reading PAW becsum</b></div>
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<div>When changing PAW to NC pseudos it only throws the usual warning:</div>
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<div><b> Message from routine read_rhog:<br>
some spin components not found</b></div>
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<div>Is this a bug or expected for PAW pseudos?</div>
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<div class="gmail_quote">neither: nobody ever considered this case with PAW (USPP instead should work: see PP/examples/ForceTheorem_examplecase)</div>
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<div class="gmail_quote">Paolo<br>
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<div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
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<div>***************************************<br>
Guido Menichetti<br>
Post-Doc researcher in Solid State Physics<br>
Istituto Italiano di Tecnologia<br>
Graphene Labs: Theory and technology of 2D materials</div>
<div>Address: Via Morego, 30, 16163 Genova<br>
Email: <a href="mailto:guido.menichetti@iit.it" target="_blank" rel="noopener noreferrer">
guido.menichetti@iit.it</a> <br>
<a href="mailto:guido.menichetti@df.unipi.it" target="_blank" rel="noopener noreferrer">
guido.menichetti@df.unipi.it</a> <br>
<a href="mailto:menichetti.guido@gmail.com" target="_blank" rel="noopener noreferrer">
menichetti.guido@gmail.com</a><br>
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