[Pw_forum] how to get the suitable value of mixing_beta

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[Pw_forum] Geometry optimization generates same coordinates

Hi All, I apologize if this is an elementary question -- I am new to QE, and am not a computational chemist to begin with. I am trying to do a geometry optimization of a molecule sitting on the surface of graphene using Espresso 5.0.3. The optimization seems to run correctly, it converges and I g

[Pw_forum] R: hybrid calculation with dexx negative

hnical University of Denmark ----- -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140130/43d1a0e6/attachment.html

[Pw_forum] electron-phonon coupling, nesting, double-delta

ld both > represent the double delta by using gaussians. However, I am right > now puzzled and wondering where I have to search/work for an direct > output of the nesting function for arbitrary q? > > I would appreciate any hint. > Nicki -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140130/c391628c/attachment.html

[Pw_forum] hybrid calculation with dexx negative

rche Fiat S.C.p.A. > Sede legale e amministrativa: Strada Torino, 50 > 10043 Orbassano (TO), Italia > Tel +39 011 9083138 > Fax +39 011 9083666 > > www.crf.it > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Regards, MOHNISH, - Mohnish Pandey, PhD Student, Center for Atomic-scale Materials Design, Department of Physics, Technical University of Denmark - -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140130/7ebc283c/attachment.html

[Pw_forum] electron-phonon coupling, nesting, double-delta

ry q? I would appreciate any hint. Nicki -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140130/1d4ad8fe/attachment.html

[Pw_forum] hybrid calculation with dexx negative

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