[Pw_forum] Real space force constants file

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[Pw_forum] Reg: Convergence of doped supercell

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[Pw_forum] Graphene_fixed calculation

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[Pw_forum] Graphene_fixed calculation

_ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- *Dr. Siddheshwar chopra,* *M.Sc., Ph.D (Physics)Assistant Professor (Physics),* *Amity University, Noida, India.* -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140527/15269d51/attachment.html

[Pw_forum] Graphene_fixed calculation

Dear Toshiharu Higuchi, How did you determine the band gap? Do you have a k point exactly at the point K of the Brillouin zone? I would guess no, and like I mentioned recently, I do not think that shifting the Monkhorst-Pack k point grid away from the Gamma (or Gamma-bar in two dimensions)

[Pw_forum] Graphene_fixed calculation

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[Pw_forum] Graphene_fixed calculation

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[Pw_forum] Graphene_fixed calculation

* > > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > > > > > -- > > *Dr. Siddheshwar chopra,* > > *M.Sc., Ph.D (Physics)Assistant Professor (Physics),* > > *Amity University, Noida, India.* > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- *Dr. Siddheshwar chopra,* *M.Sc., Ph.D (Physics)Assistant Professor (Physics),* *Amity University, Noida, India.* -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140527/62b4fd19/attachment.html

[Pw_forum] Graphene_fixed calculation

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[Pw_forum] ibrav7 doesn't show the structure of BaNi2As2 correctly

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[Pw_forum] ibrav7 doesn't show the structure of BaNi2As2 correctly

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[Pw_forum] ibrav7 doesn't show the structure of BaNi2As2 correctly

On Tue, 2014-05-27 at 06:48 -0700, David Foster wrote: > Dear users > > The atomic positions for BaNi2As2 crystal with space group of I4/mmm (139) > are: > > Ba (2a): 0, 0, 0 > As (4e): 0, 0, 0.3471 > Ni(4d): 0, 0.5, 0.25 > > In addition to what Giovanni just said You may

[Pw_forum] Fermi energy

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[Pw_forum] ibrav7 doesn't show the structure of BaNi2As2 correctly

Dear Tone and Giovanni thank you for your helps. So, how can I correct crystal positions by using v1, v2, and v3? Regards David Foster Ph.D. Student of Chemistry On Tue, 5/27/14, Giovanni Pizzi wrote: Subject: Re: [Pw_forum] ibrav7 doesn't show

[Pw_forum] ibrav7 doesn't show the structure of BaNi2As2 correctly

Dear Tone and Giovanni thank you for your helps. So, how can I correct crystal positions by using v1, v2, and v3? Regards David Foster Ph.D. Student of Chemistry On Tue, 5/27/14, Giovanni Pizzi wrote: Subject: Re: [Pw_forum] ibrav7 doesn't show

[Pw_forum] ibrav7 doesn't show the structure of BaNi2As2 correctly

Dear Tone and Giovanni thank you for your helps. So, how can I correct crystal positions by using v1, v2, and v3? Regards David Foster Ph.D. Student of Chemistry On Tue, 5/27/14, Giovanni Pizzi wrote: Subject: Re: [Pw_forum] ibrav7 doesn't show

[Pw_forum] ibrav7 doesn't show the structure of BaNi2As2 correctly

On Tue, 2014-05-27 at 08:21 -0700, David Foster wrote: > Dear Tone and Giovanni > > thank you for your helps. So, how can I correct crystal positions by using > v1, v2, and v3? My advice is the following: given the fact that ibrav>0 cases always depend on the definition of the hard-coded

[Pw_forum] ibrav7 doesn't show the structure of BaNi2As2 correctly

Dear Prof. Kokalj Thank you again for your guide. I usually use it, but introducing 0

[Pw_forum] Getting Exchange and Correlation Energies Separately

Hello PWSCF Users, How can I get exchange and correlation energies separately in any calculation at the end, rather than just getting total XC contribution? Thanks, Kayahan -- Saritas Kayahan Research Assistant Grossman Group Office: 13-4069 Tel: +1-617-258-8741 Email: kayahan at mit.edu

[Pw_forum] Real space force constants file

I just added point 7.7 of the FAQs, since this question is asked more often than not: http://www.quantum-espresso.org/faq/phonons/#7.7 P. On Tue, 2014-05-27 at 09:20 +0530, Sridhar Sadasivam wrote: > Dear QE users and developers, > > > I am trying to use the real space force constants file

[Pw_forum] projwfc / ZHEEV parameter

ngauss=1, degauss=0.02 / Someone can help. Thanks Osmair V. Oliveira Brazil -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140527/2fb56652/attachment.html

[Pw_forum] Getting Exchange and Correlation Energies Separately

It is not simple: you have to modify the code P. On Tue, 2014-05-27 at 15:41 -0400, Kayahan Saritas wrote: > Hello PWSCF Users, > > How can I get exchange and correlation energies separately in any calculation > at the end, rather than just getting total XC contribution? > > Thanks, > Kayahan

[Pw_forum] Raman cross sections in Phonon

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