[Pw_forum] Phonon DOS

2013-11-28 Thread Marco Fronzi
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[Pw_forum] problem of semiconductor

2013-11-28 Thread Halima Zaari
Rabat - Morocco Email: * halimazaari at gmail.com * -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131128/7b76f921/attachment.html -- next part -- A non-text attachment was scrubbed... Name: dos

[Pw_forum] problem of semiconductor

2013-11-28 Thread stefano de gironcoli
<mailto:boujnah.mourad at gmail.com> > _ > > > ___ > 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/20131128/44a8f17e/attachment.html

[Pw_forum] problem with the geometry optimization of cp.x

2013-11-28 Thread Alex
? ?H ? ? ?6.238875 ? ?-2.519196 ? ?-0.413345? ( ) Alex. Thanks to all. -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131128/25af3b94/attachment.html

[Pw_forum] problem with the geometry optimization of cp.x

2013-11-28 Thread Giuseppe Mattioli
Dear Alex Have you tried to run the same geometry optimization with pw.x and/or with different pseudopotentials (there is plenty of C,N,O,H PPs...)? Do they come out with the same results? Or have you simply found a new, very smart water splitting catalyst? :-) > ibrav = 1, > celldm(1) =

[Pw_forum] Phonon DOS

2013-11-28 Thread Paolo Giannozzi
On Thu, 2013-11-28 at 10:22 +0900, Marco Fronzi wrote: > I performed phonon calculations as shown in the QE examples. > I would like to know if there is an immediate way to visualize the > phonon DOS from the output files. immediate maybe not, but once you have computed interatomic force cons

[Pw_forum] problem with the geometry optimization of cp.x

2013-11-28 Thread Paolo Giannozzi
Just in case: try with other pseudopotentials. I haven't heard any complaints about HGH pseudopotentials, but I cannot rule out problems in the conversion to UPF format. have you tried simple systems first? Paolo On Thu, 2013-11-28 at 05:43 -0800, Alex wrote: > Dear user QE. > > > I'm using c

[Pw_forum] Wrong phonon frequencies when using nosym=false

2013-11-28 Thread Paolo Giannozzi
It looks like a problem with a symmetry having an associated fractional translation. It would be interesting to know whether this problem is still present in the svn version, and if not, a smaller test showing the same problem P. On Mon, 2013-11-25 at 23:05 +0800, Tao Sun wrote: > Dear users, > >

[Pw_forum] pw.x

2013-11-28 Thread A Keshtkar
nd bands that are obtained is not true!!! for ex, i am obtain band gap 1.5 for nanosheet ZnO What's wrong with my settings? -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131128/dee2ee3a/attachment.html

[Pw_forum] convergence is not achieved, please help!!!

2013-11-28 Thread Ganjar Kurniawan
INTS automatic 2 4 4 0 0 0 what wrong with my input??? anybody can correct it?? Best regard Ganjar Kurniawan Bandung Institute of Technology, Indonesia -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131128/082135e6/attachment.html