[Pw_forum] propagation direction in the input file for dynmat.x

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[Pw_forum] ensemble DFT vs "PWSCF" DFT in metals

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[Pw_forum] plotband.x could not get filename

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[Pw_forum] plotband.x could not get filename

al law will turn out to be an error some day. -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090416/ad142cde/attachment.htm

[Pw_forum] plotband.x could not get filename

Yan wrote: > Thank you for your reply. I tests iargc with test.f90, it works and > returns correct number of arguments. so it has to work in plotband.x as well (if you are linking the same object, of course) P. -- Paolo Giannozzi, Democritos and University of Udine, Italy

[Pw_forum] How to compute the average Coulomb repulse U and exchange parameter J

ate: Thu, 16 Apr 2009 11:31:53 +0800 > From: ?? > Subject: Re: [Pw_forum] Convergence Problem > To: PWSCF Forum > Message-ID: > Content-Type: text/plain; charset="iso-8859-1" > > maybe the ecutwfc value is small. > -- next part -

[Pw_forum] Convergence Problem

maybe the ecutwfc value is small. -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090416/db25a9e5/attachment.htm

[Pw_forum] Convergence Problem

On Thu, 16 Apr 2009 08:43:06 +0200, Gabriele Sclauzero wrote: > have you tried a different mixing mode? I don't know if this is well > suited for slab > calculations. It is. cheers -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://peopl

[Pw_forum] plotband.x could not get filename

Yan wrote: > call get_file ( filename ) > - open(unit=1,file='filename',form='formatted') there is no such line. The correct line is open(unit=1,file=filename,form='formatted') > + open(unit=1,file='myFileName',form='formatted') this will open a file called myFileName. > after recompilati

[Pw_forum] Convergence Problem

On Thu, 16 Apr 2009 03:43:33 +0200, ? wrote: > edir = 3 > emaxpos=0.72 > eopreg=0.28 Dear ??, This three lines mean that the field is inverted between 72% and 100% of the third basis vector, in your case along the z direction. In other words, the upper 28% percent of your cell is

[Pw_forum] Convergence Problem

On top of what alreay said by the other users, I would suggest few more things: > Below is the input file. Any suggestion is highly appreciated. > > > > > &control > calculation='scf' > restart_mode='from_scratch', > pseudo_dir = '$PSEUDO_DIR/', > outdir='$TMP_DIR/' > prefix

[Pw_forum] Convergence Problem

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[Pw_forum] propagation direction in the input file for dynmat.x

Dear Li, This one can be done using matdyn.x, too. >My system has hexagonal symmetry and its primitive cell is rhombohedral. If the difference in between number of atoms not too much, I would prefer hexagonal, as it has higher symmetry and this will make things easier.