[Pw_forum] band calculation

Dear all, I have run band calculation job with pw.x. The job was truncated. Is there any instruction to restart the job? Thank you in advance Maryam Jamali phD student of physical chemistry K.N.T.University of technology.Tehran

[Pw_forum] made nanowire

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[Pw_forum] help on convergence

,University of Agriculture, Abeokuta, Ogun State,Nigeria. -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120408/174c0151/attachment.htm -- next part -- A non-text attachment was scrubbed

[Pw_forum] convergence for lattice parameter

0 K_POINTS (automatic) 6 6 6? 0? 0? 0 Can anyone please tell me where I have gone wrong.? Thank you all. Ayedun Oluwafunmilayo, PhD student, Department of Physics, University of Agriculture, Abeokuta, Nigeria. -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120408/5b3a4687/attachment.htm

[Pw_forum] made nanowire

On Sun, Apr 8, 2012 at 8:57 AM, samad zare wrote: > dear all pwscf user > i want simulation nanowires by pwscf? how can do it? like all other system. define the starting geometry and have a go. to make a wire you can either compute the positions or take a crystal and remove the positions that don

[Pw_forum] convergence for lattice parameter

, > University of Agriculture, > Abeokuta, > Nigeria. > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120408/dffaf7f0/attachment.htm

[Pw_forum] help on convergence

On Sun, Apr 8, 2012 at 9:08 AM, bamidele ibrahim wrote: > Dear all, > ?I am working on TiO2 and running scf for this compound, i have not been > able to get a convergence. I will be delighted if i can get help on this > from any expert. I have with this mail the input file for the scf. this input

[Pw_forum] Phonon frequency

. of Physics Maseno UNiversity Kenya? -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120408/f0181143/attachment-0001.htm

[Pw_forum] Phonon frequency

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[Pw_forum] ekphon q-points and kpoint.x mesh does not match

Hi, i am calculating elphon interactions for MgH12 which has S_6 pint group with spacegroup 148(due to findsym results) my k-grid is 16x16x16 and coarse q-mesh is 4x4x4. It gives 14 q-points in elphon output file and produces 14 elph. X.X.X. also output shows it has S_6 symmetry. wh

[Pw_forum] Pw_forum Digest, Vol 58, Issue 9

want simulation nanowires by pwscf how can do it? > i know we must made supercell how to made supercell? > > -- > With Best Regards > SAMAD ZARE, phD Student UTM university > Nanotechnology Research Alliance > APSI, UTM 81310, Skudai,Johor Bahru, Malaysia >