[Pw_forum] Pslibrary not writing pwscf.rdf.dat

2014-05-09 Thread Prateek Mehta
input parameters are the same. Does anyone know why this is happening? Thanks, Prateek Mehta Robert Bosch Research -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140509/1c670177/attachment.html

[Pw_forum] Error when using wannier_ham.x for graphene

2014-05-09 Thread jiaxu yan
0.* > > * 0. 0.* > > * 0. 0.* > > * 0. 0.* > > * 0. 0.* > > * 0. 0.* > > * 0. 0.* > > * 0. 0.* > > * 8.34282703 0.* > > *? ?* > > > > > > > > Wayne, Yan > > Division of Physics and Applied Physics > > School

[Pw_forum] Two questions on a La2O3 slab: (1) inconsistent energy results; (2) "maximum number of steps has been reached"

2014-05-09 Thread Giuseppe Mattioli
Dear unknown user First of all, please sign always your posts to this forum with your name and scientific affiliation, we care about it :-) Regarding your questions, it is impossible to help you without seeing (at least the relevant parts of) your input files. What do you mean when you say

[Pw_forum] vcut_get; q vector out of the grid ERROR

2014-05-09 Thread Layla Martin-Samos
HA 0.500486682 0.565428771 0.49231 >> > HA 0.557298406 0.502017244 0.48309 >> > K_POINTS automatic >> > 1 1 12 0 0 0 >> > >> > >> > Thanks, >> > Ankit Jain >> > PhD Candidate, >> > IIT Indore >> > India >> > ___ >> > Pw_forum mailing list >> > Pw_forum at pwscf.org >> > http://pwscf.org/mailman/listinfo/pw_forum >> >> -- >> Paolo Giannozzi, Dept. Chemistry, >> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy >> Phone +39-0432-558216, fax +39-0432-558222 >> >> ___ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140509/5b41e2bb/attachment.html

[Pw_forum] Error in routine bands

2014-05-09 Thread Feng, Zimin
org/pipermail/pw_forum/attachments/20140509/37fb035e/attachment.html

[Pw_forum] Error in routine bands

2014-05-09 Thread Caroline
ng list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140509/1802ba67/attachment.html

[Pw_forum] Error in routine bands

2014-05-09 Thread Feng, Zimin
ine bands (1): gamma_only case not implemented %% Could you please help? Thanks -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140

[Pw_forum] Error in routine bands

2014-05-09 Thread Caroline
ttp://pwscf.org/pipermail/pw_forum/attachments/20140509/c5ebdac0/attachment.html

[Pw_forum] vcut_get; q vector out of the grid ERROR

2014-05-09 Thread Layla Martin-Samos
t; Pw_forum mailing list > > Pw_forum at pwscf.org > > http://pwscf.org/mailman/listinfo/pw_forum > > -- > Paolo Giannozzi, Dept. Chemistry, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140509/377f3569/attachment.html

[Pw_forum] Two questions on a La2O3 slab: (1) inconsistent energy results; (2) "maximum number of steps has been reached"

2014-05-09 Thread n...@seas.ucla.edu
la r?sistance ? l'oppression. > > >Giuseppe Mattioli >CNR - ISTITUTO DI STRUTTURA DELLA MATERIA >v. Salaria Km 29,300 - C.P. 10 >I 00015 - Monterotondo Stazione (RM) >Tel + 39 06 90672836 - Fax +39

[Pw_forum] vcut_get; q vector out of the grid ERROR

2014-05-09 Thread Paolo Giannozzi
I am not sure that the exxdiv_treatment='vcut_ws' machinery is assumed to work during variable-cell optimization. P. On Thu, 2014-05-08 at 22:24 -0400, Ankit wrote: > Hello QE users and developers, > > I am trying to relax a polymer which is periodic in one-dim and I am > using vacuum in the

[Pw_forum] vcut_get; q vector out of the grid ERROR

2014-05-09 Thread rauleg
rum at pwscf.org> > http://pwscf.org/mailman/listinfo/pw_forum -- Paolo Giannozzi, Dept. Chemistry, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216<tel:%2B39-0432-558216>, fax +39-0432-558222<tel:%2B39-0432-558222> ___ Pw_forum mailing list Pw_forum at pwscf.org<mailto:Pw_forum at pwscf.org> http://pwscf.org/mailman/listinfo/pw_forum -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140509/f1699381/attachment.html

[Pw_forum] pseudopotential issue

2014-05-09 Thread "Alexandra Carvalho (雅丽）"
Alexandra Carvalho (??? Research Fellow NUS Graphene Research Centre, Office S16-06-07 Singapore -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140509/a4eef99e/attachment.html

[Pw_forum] simple questions

2014-05-09 Thread Robert Hembree
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[Pw_forum] simple questions

2014-05-09 Thread Caroline
the contents of the pseudo potential file? Please help me with this, Thanks alot -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140509/ee9d8bdf/attachment.html

[Pw_forum] pseudopotential issue

2014-05-09 Thread H.Y Geoffrey Tse
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