[Pw_forum] Fwd: Problem with pp.x calculations

0.00 K_POINTS (automatic) 8 8 1 0 0 0 please your contributions is highly needed ALHASSAN SHUAIBU DEPARTMENT OF PHYSICS UNIVERSITY PUTRA MALAYSIA -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140401/5facd94d/attachment.html

[Pw_forum] projected band structure and Fermi surface calculation

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[Pw_forum] Reg: How to know the mode name and due to which atom it is happening?

Dear In my calculation, the end of the *.dyn1 file looks like the following content: " Diagonalizing the dynamical matrix q = (0.0 0.0 0.0 ) ** omega( 1) = XX [THz] =

[Pw_forum] Reg: How to know the mode name and due to which atom it is happening?

t;>> -- >>> >>> Hui Wang >>> School of physics, Henan University of Science and Technology, Henan, >>> China >>> ___ >>> Pw_forum mailing list >>> Pw_forum at pwscf.org >>> http://pwscf.org/mailman/listinfo/pw_forum >>> >> >> >> >> >> >> ___ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > > -- > _ > Filipe Camargo Dalmatti Alves Lima > PhD Student > University of S?o Paulo, Physics Institute, Materials Physics Department, > Nanomol Group, Brazil. > Phones:(11) 3091-6881 (USP) > (11) 97408-2755 (Vivo) > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140401/e6c3b346/attachment.html

[Pw_forum] Reg: How to know the mode name and due to which atom it is happening?

> http://pwscf.org/mailman/listinfo/pw_forum > >> > >> > >> > >> -- > >> > >> Hui Wang > >> School of physics, Henan University of Science and Technology, Henan, > >> China > >>

[Pw_forum] Fwd: Problem with pp.x calculations

list Pw_forum at pwscf.org http://pwscf.org/mailman/listinfo/pw_forum --- Este mensaje no contiene virus ni malware porque la protecci?n de avast! Antivirus est? activa. http://www.avast.com -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140401/3d7a62a6/attachment.html

[Pw_forum] Reg: How to know the mode name and due to which atom it is happening?

Look at the displacement patterns: they correspond to rigid translations of all atoms. T_1u, G_15, G_4-, are symmetry labels (G stands for Gamma) for threefold degenerate odd-parity (u, -) irreducible representation of cubic groups. P. On Tue, 2014-04-01 at 19:53 +0530, Peram sreenivasa reddy

[Pw_forum] Using martyna-tuckerman with VdW functionals

Martyna-Tuckerman acts on the electrostatic (Hartree) potential only. I don't think there is any danger in using it together with vdW-DF functionals, as long as you use it for a non-periodic system Paolo On Tue, 2014-04-01 at 11:23 -0400, xiaochuan Ge wrote: > Dear all, > > > I have no experien

[Pw_forum] Reg: How to know the mode name and due to which atom it is happening?

You can find the answer at the end of *.dyn* files. On Mon, Mar 31, 2014 at 11:10 PM, Peram sreenivasa reddy wrote: > Dear Pwscf, > > In my phonon calculations i got one imaginary mode in gamma to X direction. > I want to know which mode it is? and due to which atom it is happening? > > I checke

[Pw_forum] Reg: How to know the mode name and due to which atom it is happening?

> Hui Wang > School of physics, Henan University of Science and Technology, Henan, China > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140401/1dabda64/attachment.html

[Pw_forum] Using martyna-tuckerman with VdW functionals

__ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://pwscf.org/mailman/listinfo/pw_forum > > -- > Paolo Giannozzi, Dept. Chemistry&Physics&Environment, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558

[Pw_forum] Using martyna-tuckerman with VdW functionals

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[Pw_forum] Reg: How to know the mode name and due to which atom it is happening?

ce and Technology, Henan, >> China >> ___ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > > > > ___ > Pw_

[Pw_forum] QE-GPU v14.03.0 released!

Dear everybody, QE-GPU v14.03.0 has been released! You can download QE-GPU v14.03.0 here (QE-FORGE): http://qe-forge.org/gf/project/q-e-gpu/frs/?action=FrsReleaseView&release_id=150 or here (GITHUB): https://github.com/fspiga/QE-GPU/releases/tag/v14.03.0 >>> Important note This version i