[Pw_forum] inconsistent bands and DOS...

Gokhan GOKOGLU wrote: > There is a small gap in DOS, but the band structure seems to be metallic. I repeated your calculations at ecutwfc=35 Ry, which should be sufficient, and both bands and the dos are metallic Paolo -- Paolo Giannozzi, Democritos and University of Udine, Italy

[Pw_forum] inconsistent bands and DOS...

; ne peuvent ?tre fond?es que sur l'utilit? commune > - Article 2 - Le but de toute association politique > est la conservation des droits naturels et > imprescriptibles de l'homme. Ces droits sont la libert?, > la propri?t?, la s?ret? et la r?sistance ? l'oppression. > > Giuseppe Mattioli > CNR - ISTITUTO DI STRUTTURA DELLA MATERIA > v. Salaria Km 29,300 - C.P. 10 > I 00016 - Monterotondo Stazione (RM) > Tel + 39 06 90672836 - Fax +39 06 90672316 > E-mail: > ___ > 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/20090723/f0974447/attachment-0001.htm

[Pw_forum] inconsistent bands and DOS...

ria Km 29,300 - C.P. 10 I 00016 - Monterotondo Stazione (RM) Tel + 39 06 90672836 - Fax +39 06 90672316 E-mail: -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090723/fd52246d/attachment.htm

[Pw_forum] e-ph methode

? ? ? >___ >Pw_forum mailing list >Pw_forum at pwscf.org >http://www.democritos.it/mailman/listinfo/pw_forum > S. K. Gupta PhD Candidate, Dept. of Physics, Bhavnagar University. Bhavnagar, 364 002., Gujarat. -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090723/935eed64/attachment.htm

[Pw_forum] inconsistent bands and DOS...

.. Dr. Gokhan Gokoglu Department of Physics Karabuk University Turkey -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090723/4126e6bd/attachment.htm

[Pw_forum] xmgrace

In data 23 luglio 2009 alle ore 11:36:05, ali kazempour ha scritto: > plot by xmgrace have some inapprprate vertical line and is not similar > to the ps format. Dear Ali, if I understand your problem correctly, I think those line are just markers for the high-symmetry points, and were put t

[Pw_forum] Forward of moderated message

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[Pw_forum] correction to functional.f90 (4.1): optx identified as a meta-GGA functional

Lat?vi Max LAWSON DAKU wrote: > the OPTX functional was flagged as a meta-GGA. thank you for reporting this > By the way, the following comment is written in functional.90. > > ! "olyp" = "nox+lyp+optx+blyp"!!! UNTESTED !!! > > Does this mean, simply, that the olyp shortname is

[Pw_forum] ZnO

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[Pw_forum] xmgrace

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[Pw_forum] e-ph methode

Dear Ali, I think Savrasov's paper is a good starting point: PHYSICAL REVIEW B 54 (23), 1996, Electron-phonon interactions and related physical properties of metals from linear-response theory, S. Y. Savrasov, D. Y. Savrasov And see References, of course. Happy reading, Eyvaz. ---

[Pw_forum] e-ph methode

Dear all, Is there any reference for e-ph coefficient calculation method in QE? thanks