[Pw_forum] can pwscf compute elastic constant?

Department of physics,University of Agriculture, Abeokuta, Ogun State,Nigeria. -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110704/1eba350f/attachment.htm

[Pw_forum] phonon calculation error

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[Pw_forum] Charge Density

quot;"""""""""""""""""" * Mehrnoosh Kh. Hazrati Master Student of Computational Physical Chemistry,KNTU,Tehran *** Phone : +989123436300 *** *** Mail : mehrnooshhazrati at gmail.com *** * """""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" * -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110704/36660ce8/attachment.htm

[Pw_forum] ACOUSTIC SUM RULES

Dear Users Real space force constant calculations (q2r.x) and calculation of phonon frequencies (matdyn.x), we have to select acoustic sum rule (ASR). there are various type of sum rule,which sum rule should be use (ACOUSTIC/CRYSTAL) and in q2r.x and matdyn.x calculations the ASR should be same

[Pw_forum] About q2r.x problem

On Sun, 03 Jul 2011 10:03:37 +0200, yhho wrote: > There's a waring message in output file when I was runing the q2r.x. > > fft-check warning: sum of imaginary terms = .1207107E-07 Such a small amount of imaginary components in the dynamical matrices should pose no problem. > Messa

[Pw_forum] charged defect in a unit cell

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