[Pw_forum] Running an input file

2011-10-21 Thread Huiqun Zhou
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[Pw_forum] error band structure of ZnO

2011-10-21 Thread mohnish pandey
gards, MOHNISH, - Mohnish Pandey BTech-Mtech, IIT Kanpur Senior Project Associate, Department of Chemical Engineering, IIT KANPUR, UP, INDIA ----- -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111021/c7f7b0e2/attachment-0001.htm

[Pw_forum] error band structure of ZnO

2011-10-21 Thread Paolo Giannozzi
On Fri, 2011-10-21 at 11:20 +0530, mohnish pandey wrote: > The automatically generated k-points may not be in the > high symmetry direction in which one may want to plot > the band structure autimatically generated k-points form a uniform grid in the Brillouin Zone. Typically they aren't suita

[Pw_forum] error band structure of ZnO

2011-10-21 Thread Lorenzo Paulatto
In data 21 ottobre 2011 alle ore 07:50:39, mohnish pandey ha scritto: > The automatically generated k-points may not be in the high symmetry > direction in which one may want to plot the band structure. Am I right? Indeed, i did not notice it was a band calculation.. yet the points chosen by

[Pw_forum] Tr : Pw_forum Digest, Vol 52, Issue 61

2011-10-21 Thread debbichi mourad
Digest, Vol 52, Issue 61 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111021/caaeb7b1/attachment.htm

[Pw_forum] Tr : Pw_forum Digest, Vol 52, Issue 61

2011-10-21 Thread mohnish pandey
> > > End of Pw_forum Digest, Vol 52, Issue 61 > > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Regards, MOHNISH, - Mohnish Pandey BTech-Mtech, IIT Kanpur Senior Project Associate, Department of Chemical Engineering, IIT KANPUR, UP, INDIA - -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111021/bec384ce/attachment.htm

[Pw_forum] normal modes visualization

2011-10-21 Thread Giuseppe Mattioli
Dear Emile (and all) Only one further question. I've run the CH4 example (pw.x, ph.x, and dynmat.x). the dynmat.x calculation produce a series of files. dynmat.axsf contains the previously mentioned forces on ions (there is also a dynmat.mold file which seems to contain normal modes, to be open

[Pw_forum] normal modes visualization

2011-10-21 Thread Giuseppe Mattioli
Emine, of course... > On Thursday 20 October 2011 13:17:29 Emine Kucukbenli wrote: > > Ciao Giuseppe, > > > > Yes there is a small program that does that : dynmat.x > > Call it like this: > > $espresso_dir/bin/dynmat.x > > > > then feed this one line input (no need for a separate input file) > >

[Pw_forum] normal modes visualization

2011-10-21 Thread Paolo Giannozzi
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[Pw_forum] WaveFunctions and eigenvectors

2011-10-21 Thread Michele Pisarra
7036, Rende (CS), Italy -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111021/8f3fdd5b/attachment.htm

[Pw_forum] themal conductivity

2011-10-21 Thread bhabya sahoo
/pw_forum/attachments/20111021/43a7f67b/attachment.htm

[Pw_forum] charge density

2011-10-21 Thread Paolo Giannozzi
On Oct 19, 2011, at 18:38 , mohaddeseh abbasnejad wrote: > When I try to plot the charge density for my case, the core regions > seem > to be empty. I wonder what am I missing during the post processing? you are missing nothing. The (pseudo-)charge density inside core regions is very small. P

[Pw_forum] convergence

2011-10-21 Thread bhabya sahoo
is that force convergence is not achived the file is given b d sahoo reserch scholar -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111021/a0e5c16d/attachment-0001.htm -- next part

[Pw_forum] convergence

2011-10-21 Thread Stefano Baroni
ttp://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype) La morale est une logique de l'action comme la logique est une morale de la pens?e - Jean Piaget -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111021/34933499/attachment.htm

[Pw_forum] convergence

2011-10-21 Thread Axel Kohlmeyer
On Fri, Oct 21, 2011 at 3:24 PM, Stefano Baroni wrote: > a word file to transmit a QE input? > oh my goodness! it is the best way to shoot yourself in the foot! this way it is guaranteed that nobody will look at it. ;) ciao, axel. > SB > On Oct 21, 2011, at 8:09 PM, bhabya sahoo wrote: > >

[Pw_forum] convergence

2011-10-21 Thread Emine Kucukbenli
Hello Bhabya Darsan, > but at the end the warning comes to reduce conv-threshold > shall there may be some modification to the file Yes this is exactly the modification you need: Reduce the convergence threshold conv_thr. The force threshold you are using is the default 1d-3 You should not expect

[Pw_forum] charge density

2011-10-21 Thread Giovanni La Penna
> > Dear QE users, > When I try to plot the charge density for my case, the core regions seem to > be empty. We filled the core with Slater approximation of atomic orbitals in real space. It is mandatory for Bader analysis. See Measuring electron sharing between atoms in first-principle simulation