[Pw_forum] pp.x

1 1> direction. I know how define the plane, but I dont know that how to other define, please help me masoud alavi -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140828/03fb7218/attachment.html

[Pw_forum] space group bug?

It is not a bug. If you check your input file and you change the ireducible zone representation you should look at your input original structure. If you run an scf calculation and you look at the output you have a changed representation which is by default the minimal one. If you carefully look

[Pw_forum] space group bug?

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[Pw_forum] Pw_forum Digest, Vol 85, Issue 22

On Thu, Aug 28, 2014 at 2:50 PM, Chukwu Jonathan wrote: > My calculation is QE and I am using it to solve problems on Molecular > Dynamics (MD). Please do we have anyone working on MD to put me through? that is far too generic a question to help you with. how to run an MD is not explained in a

[Pw_forum] Pw_forum Digest, Vol 85, Issue 22

g > > http://pwscf.org/mailman/listinfo/pw_forum > > > -- next part -- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20140824/f764e49c/attachment-0001.html > > -- > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > > End of Pw_forum Digest, Vol 85, Issue 22 > > -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140828/44a6874f/attachment.html

[Pw_forum] info charge density

Dear all, because of my inexperience, shall someone explain to me which is the difference in pp.x between the common < charge density > and the < charge density minus superposition of atomic density > and which kind of information the last can bring to me? Thanks in advance, Tommaso Francese

[Pw_forum] BOMD simulations

Dear all, Still waiting for some good advice on that topic! Thank you all V Sent from my iPhone > On 27/ago/2014, at 10:56, Vincenzo Verdolino gmail.com> wrote: > > Dear all, > > while doing my BO molecular dynamic simulations I realized that sometimes the > scf iteration doesn't

[Pw_forum] Non-orthogonal modes with dynmat.x at gamma point

forum mailing list > />/ Pw_forum at pwscf.org <http://pwscf.org/mailman/listinfo/pw_forum> > />/ http://pwscf.org/mailman/listinfo/pw_forum > /> -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140828/222c49d6/attachment.html

[Pw_forum] dielectric constant for a metal oxide

, Adib Samin Adib Samin Postdoctoral Researcher The Department of Aerospace and Mechanical Engineering The Ohio State University -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140828/05116ab1/attachment.html