[Pw_forum] separating optical and acoustic phonon modes

ruary/011502.html > > Thanks, > -- > Sophia > -- Sophia -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090601/97431f0b/attachment-0001.htm

[Pw_forum] separating optical and acoustic phonon modes

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[Pw_forum] about atom occupied factor

On May 31, 2009, at 20:35 , Javier Camarillo Cisneros wrote: > The occupied factor between .1 to 1 is the factor of times that > a atom > appears on one position, shared with other atom. > For example, I need specified two different atom (Fe 25% and Ti > 75%) > to the same position at

[Pw_forum] Is 'stm_wfc_matching' option operational?

Hi Pushpa > In the version 3.2.3, it is clearly stated that 'stm_wfc_matching > is presently disabled'. > When the version changes to 4.0, why would one remove something > which is informative > and still holds true? maybe because it was deemed obsolete. As far as I know, that option has no

[Pw_forum] Request: Help needed in parallel compilation of 4.0.5

On Mon, 2009-06-01 at 13:12 -0400, Gowtham wrote: > Dear Sir/Madam, dear gowtham, > If the fellow users of Quantum Espresso could please > guide as with configure/Makefile tips/tricks, we > will greatly appreciate it. there is _plenty_ of advice in the mailing list archives. most likely somebod

[Pw_forum] Request: Help needed in parallel compilation of 4.0.5

Dear Sir/Madam, We, in our research group, are trying to compile parallel version of Quantum Espresso v4.0.5 on our beowulf linux cluster. Several of our attempts over the past couple weeks have failed. Even when parallel compilation seems to have succeeded, we notice no difference in performanc

[Pw_forum] charge state

ali kazempoor wrote: > Dear users > In simulation of charged defect in bulk ,makov-payne correction are > used. But the terms that add to correct the total energy need to count > madeulun constant. I study TiO2 in tetragonal cell( the size of cell is > 2*2*3). How can I obtain madeulung constan

[Pw_forum] Is 'stm_wfc_matching' option operational?

idiot. > > ___ > 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/20090601/102193ce/attachment.htm

[Pw_forum] charge state

Kazempour Physics department, Isfahan University of Technology 84156 Isfahan, Iran. Tel-1: +98 311 391 3733 Fax: +98 311 391 2376 Tel-2: +98 311 391 2375 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090601