[Pw_forum] Display of forces in a pure scf run

2011-12-07 Thread Stefano Baroni
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[Pw_forum] projwfc.x meet error

2011-12-07 Thread jinxi
? Gabriele Sclauzero, EPFL SB ITP CSEA PH H2 462, Station 3, CH-1015 Lausanne -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111207/6b334d6d/attachment-0001.htm

[Pw_forum] A minor mistype in INPUT_PW doc?

2011-12-07 Thread WF
l/pw_forum/attachments/20111207/fd79a558/attachment.htm

[Pw_forum] Display of forces in a pure scf run

2011-12-07 Thread Cristian Degli Esposti Boschi
Dear Stefano and Axel, thanks for your replies. Actually question can be rephrased as follows. Thanks to the Hellmann-Feynman theorem in order to compute the ionic forces I need only the partial derivatives of the total energy with respect to the ionic coordinates (see for instance 7.5 and 7.8 in

[Pw_forum] projwfc.x meet error

2011-12-07 Thread jinxi
of_wfc="2" number_of_proj="2"/> 6.513442611103688E-005 6.595371633350159E-005 6.678331195832729E-005 6.762334261151813E-005 ... how can i modify the file to pass reading wavefunctions? many thanks!! jinxi -- next part --

[Pw_forum] projwfc.x meet error

2011-12-07 Thread Gabriele Sclauzero
> > ? Gabriele Sclauzero, EPFL SB ITP CSEA >PH H2 462, Station 3, CH-1015 Lausanne > > > > > > > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum ? Gabriele Sclauzero, EPFL SB ITP CSEA PH H2 462, Station 3, CH-1015 Lausanne -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111207/73f988d3/attachment.htm

[Pw_forum] projwfc.x meet error

2011-12-07 Thread Paolo Giannozzi
On Dec 7, 2011, at 10:29 , jinxi wrote: >But how can i know what is ''error number 10?'' by searching the documentation and the archives of the mailing list? P. --- Paolo Giannozzi, Dept of Chemistry, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax

[Pw_forum] study the phase transition with vc-md or vc-cp

2011-12-07 Thread Stefano Baroni
+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype) La morale est une logique de l'action comme la logique est une morale de la pens?e - Jean Piaget -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111207/545b63b5/attachment.htm

[Pw_forum] projwfc.x meet error

2011-12-07 Thread Gabriele Sclauzero
_ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum ? Gabriele Sclauzero, EPFL SB ITP CSEA PH H2 462, Station 3, CH-1015 Lausanne -- next part -- An HTML attachment was scrubbed... U

[Pw_forum] projwfc.x meet error

2011-12-07 Thread Paolo Giannozzi
On Dec 7, 2011, at 9:20 , jinxi wrote: > I guess there's something wrong with my pseudopotential file. there is nothing wrong in your pseudopotential file P. --- Paolo Giannozzi, Dept of Chemistry, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax

[Pw_forum] neb calculation

2011-12-07 Thread Prasenjit Ghosh
Dear all, I am using neb.x in QE-4.3.2 to do neb calculations. However, unlike the older versions, I do not see the PW.out (containing the outputs of the scf calculations for each image) file for each of the images in the directories containing the wavefunction files for the images of the path.

[Pw_forum] A minor mistype in INPUT_PW doc?

2011-12-07 Thread Paolo Giannozzi
On Dec 7, 2011, at 9:28 , WF wrote: >Is the ?tbiba_b? should be tpiba_b as used elsewhere? > yes. It is fixed in the next version. Thank you P. --- Paolo Giannozzi, Dept of Chemistry, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222

[Pw_forum] projwfc.x meet error

2011-12-07 Thread alamgir kabir
t;? Gabriele Sclauzero,?EPFL SB ITP CSEA >>?? PH H2 462, Station 3,?CH-1015 Lausanne >> >> >> >> >> >> >> > >___ >Pw_forum mailing list >Pw_forum at pwscf.org >http://www.democritos.it/mailman/listinfo/pw_forum > ? Gabriele Sclauzero,?EPFL SB ITP CSEA ?? PH H2 462, Station 3,?CH-1015 Lausanne ___ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111207/d81aee2b/attachment-0001.htm

[Pw_forum] Hexagonal lattice equivalent of fcc(rocksalt-like) phase change Ge2Sb2Te5 (GST)

2011-12-07 Thread henry odhiambo
. ? Regards, Henry Otunga. -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111207/b2a7ad4e/attachment.htm