[Pw_forum] Space groups

2012-01-05 Thread Paolo Giannozzi
On Jan 5, 2012, at 22:00 , Payam Norouzzadeh wrote: > I'm interested to know if QE can recognize the space groups of > structures or not? it recognizes the symmetry (if present) but it doesn't associate it to a specific space group > if no how the structural symmetries of crystals are kept du

[Pw_forum] orthogonality of phonon eigenvectors?

2012-01-05 Thread Suza W
s. Please do share the files for BaTiO3 as well, if available. Thanking you all, Yours sincerely, Suza -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120105/ef7931df/attachment.htm

[Pw_forum] bct

2012-01-05 Thread bhabya sahoo
/pw_forum/attachments/20120105/6e265685/attachment.htm

[Pw_forum] orthogonality of phonon eigenvectors?

2012-01-05 Thread Paolo Giannozzi
On Fri, 2011-12-30 at 14:41 +0100, Suza W wrote: > Since eigen displacements are more useful than phonon eigenvectors, > it would be better if QE rather prints eigen-displacements IIRC the phonon code, and all other auxiliary codes, always print displacement patterns, not phonon eigenvectors P.

[Pw_forum] Space groups

2012-01-05 Thread Payam Norouzzadeh
ation process change the space group number? Best regards,Payam Norouzzadeh -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120105/90b89fa4/attachment.htm

[Pw_forum] pwscf: constrained total magnetic moment

2012-01-05 Thread German Samolyuk
Dear Gabriele, Thank you for your answer. I use version 4.2.1 and the input I used works for this version. For the 4.3.2 vesion the input should be as you mentioned tot_magnetization = some_number;. The results obtained with both version are the same. The output from 4.2.1 version has value of "c

[Pw_forum] how to treat free electron gas, especially how to setup input file

2012-01-05 Thread Paolo Giannozzi
On Jan 4, 2012, at 11:17 , Lorenzo Paulatto wrote: > In principle, if you set ntyp=0, nat=0 and nelec>0 tot_charge: nelec is obsolete. The number of bands nbnd is also needed. > and input_dft='whatever' the code will perform a calculation for a > free electron > gas in the unit cell you spec

[Pw_forum] pwcond diff leads with some shift in space

2012-01-05 Thread Gabriele Sclauzero
_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/20120105/33d5b23d/attachment.htm

[Pw_forum] pwscf: constrained total magnetic moment

2012-01-05 Thread Gabriele Sclauzero
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/20120105/11518fc4/attachment.htm