[Pw_forum] How to ouput Eigenfunction/Eigenvectors in band calculations

2012-11-05 Thread Simon Zapalowicz
. Best Regards , S.Z. -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121105/84093978/attachment.html

[Pw_forum] How to ouput Eigenfunction/Eigenvectors in band calculations

2012-11-05 Thread Paolo Giannozzi
On Mon, 2012-11-05 at 13:55 +0800, Simon Zapalowicz wrote: > When calculating band structures, is there a way to output the > eigenvectors at each k-point, which should describe the orbital > contributions (s,p,d) of each element? if you need the orbital contribution, you can use the projwfc.x co

[Pw_forum] How to suppress data files in prefix.save

2012-11-05 Thread Paolo Giannozzi
On Sun, 2012-11-04 at 02:43 -0500, Bo Qiu wrote: > When I try to run a "nscf" calculation with a big amount of k points, > due to the quota on the total number of files I can have, the big > number of K1, K2, etc folders and the files generated at the > end of nscf calculation quickly exce

[Pw_forum] ph.x - nat_todo option: 13 ions to be displaced, but 243 modes calculated

2012-11-05 Thread Paolo Giannozzi
On Sat, 2012-11-03 at 07:44 -0200, Antonio wrote: > I'm running a phonon calculation (at gamma point) for a system containing 81 > ions (243 modes), but allowing the displacement of only 13 ones (in order to > check out this approximation for my system). According to the output file, > there ar

[Pw_forum] convergence of SCF calculation of C6H8

2012-11-05 Thread Paolo Giannozzi
On Fri, 2012-11-02 at 14:22 -0400, Ruibin Liu wrote: > I tried to do a scf calculation of C6H8 (CH2CHCHCHCHCH2) with the optimized > structure [...] the calculation still cannot converge. I have tried your data for a smaller cell (25x25x25 a.u.) and it converges without any problem P. -- Pao

[Pw_forum] scf_must_converge

2012-11-05 Thread Paolo Giannozzi
On Fri, 2012-11-02 at 10:33 +, Davide Tiana wrote: > why are you using such tight threshold? setting such small value > and don't care about the convergence (if you can obtain one) makes > no sense it actually does in some cases. It often happens during a NEB run or a structural optimizatio

[Pw_forum] Convergence test w.r.t 'tr2_ph'

2012-11-05 Thread Paolo Giannozzi
On Fri, 2012-11-02 at 17:07 -0500, Kyeong-hyun Park wrote: > I am looking for the way of finding a proper tr2_ph value. Is there any > convergence test for that? My simulation would run more than 50 hrs, so I > don't want to just give it a shot with randomly picked value. unfortunately there is

[Pw_forum] the smooth step function vc-relax

2012-11-05 Thread Paolo Giannozzi
On Thu, 2012-11-01 at 13:05 -0700, Yongsheng Zhang wrote: > > There is a simply question about the smooth step function [G^2 + qcutz * (1 > + erf ( (G^2 - ecfixed)/q2sigma) )]. This function is recommended in the MD > simulations, like vc-md and vc-cp. But why not in the vc-relax? you can do

[Pw_forum] phonon: definition of dynamical matrix and the printed out omega in phonon

2012-11-05 Thread Paolo Giannozzi
On Wed, 2012-10-31 at 02:43 -0400, MMS wrote: > Now does this refer to angular frequency ? or should I multiply by > 2*pi to get the angular frequency. "omega" as printed in the output is the frequency (usually called "vu"), as recently discussed in this mailing list P. -- Paolo Giannozzi, IOM-

[Pw_forum] phonon: definition of dynamical matrix and the printed out omega in phonon

2012-11-05 Thread Paolo Giannozzi
On Mon, 2012-11-05 at 10:30 +0100, Paolo Giannozzi wrote: > "omega" as printed in the output is the frequency (usually called > "vu"), as recently discussed in this mailing list usually called "nu", of course - P. -- Paolo Giannozzi, IOM-Democritos and University of Udine, Italy

[Pw_forum] Input file for pawplot.x

2012-11-05 Thread Bramha Pandey
Bramha Prasad Pandey Indian School of Mines(ISM) Dhanbad, INDIA. -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121105/fffa9c1b/attachment.html

[Pw_forum] Input file for pawplot.x

2012-11-05 Thread Paolo Giannozzi
On Mon, 2012-11-05 at 20:16 +0530, Bramha Pandey wrote: > How can i make a input file for pawplot.x ? &inputpp ... / Variables in namelist &inputpp are: outdir, prefix, spin_component, filplot, e1, e2, e3, x0, nx, ny, nz, plot Same meaning as for "pp.x", with the exception of "plot" (can

[Pw_forum] Input file for pawplot.x

2012-11-05 Thread Bramha Pandey
___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Thanks and Regards Bramha Prasad Pandey Indian School of Mines(ISM) Dhanbad, INDIA. -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121105/b9473ed9/attachment.html

[Pw_forum] scf_must_converge

2012-11-05 Thread Lorenzo Paulatto
rier 115, 4 place Jussieu 75252 Paris C?dex 05 -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121105/df3eecff/attachment.html

[Pw_forum] convergence of SCF calculation of C6H8

2012-11-05 Thread Ruibin Liu
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[Pw_forum] Relaxtion

2012-11-05 Thread Lorenzo Paulatto
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[Pw_forum] convergence of SCF calculation of C6H8

2012-11-05 Thread Paolo Giannozzi
Attached my input and output P. -- next part -- A non-text attachment was scrubbed... Name: boh.in Type: application/octet-stream Size: 790 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20121105/124f9b15/attachment-0002.obj