[Pw_forum] saw like potential

://www.democritos.it/pipermail/pw_forum/attachments/20110317/c5b9df3c/attachment.htm -- next part -- &CONTROL calculation = 'relax' , restart_mode = 'from_scratch' , outdir = '/home/vino/work/&#x

[Pw_forum] Vacancy energy

Nakuru Kenya Tel +254728342054, pnyawere at gmail.com, potieno at kabarak.ac.ke God raises the meek from the ground and sits them with Kings. -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110317/52e9c279

[Pw_forum] perpendicular saw like potential

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[Pw_forum] Pw_forum Digest, Vol 45, Issue 31

do these sorting tasks, which needs the output of Quantum > ESPRESSO (matdyn.modes) as input. The code package can be download in the > link below: > > http://bbs.sciencenet.cn/home.php?mod=space&uid=345795&do=blog&quickforward=1&id=422819 > where an introductory tutorial and an example about graphene phonon > dispersions is included. > I sincerely hope it could bring you some convenience in your daily > research. > Best Wishes! > Yours Sincerely > L. F. Huang -- > == > L.F.Huang(???) DFT and phonon physics > == > Add: Research Laboratory for Computational Materials Sciences, > Instutue of Solid State Physics,the Chinese Academy of Sciences, > P.O.Box 1129, Hefei 230031, P.R.China > Tel: 86-551-5591464-326(office) > Fax: 86-551-5591434 > Our group: http://theory.issp.ac.cn > == > > > -- next part -- > An HTML attachment was scrubbed... > URL: > http://www.democritos.it/pipermail/pw_forum/attachments/20110315/bdd8d8f4/attachment.htm > > -- > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > > End of Pw_forum Digest, Vol 45, Issue 31 > > -- Dr. Ranjit Thapa Research Associate Materials Simulation Lab. Department of Materials Science Indian Association for the Cultivation of Science KOL-700032 Mobile No: +91 9593936060, +91 9804101030 http://sites.google.com/site/ranjitphy/home -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110317/1cf5f0ce/attachment-0001.htm

[Pw_forum] Pw_forum Digest, Vol 45, Issue 31

On Mar 17, 2011, at 13:05 , Ranjit Thapa wrote: > I follow the read me file but i want to know what exactly > the command is for my system 0) please do not reply to a digest 1) your question makes as much sense as asking "I want to know what time exactly my wristwatch shows". P. --- Paolo Giann

[Pw_forum] XSpectra on graphite slab

Thank you Matteo, I saw that but I referred to the ATOM_LIST not the ATOM_TYPE, thanks again A. Le 17 mars 11 ? 10:29, matteo calandra a ?crit : > Dear Alain, > > as you can read in the manual of the XSPECTRA code, > xiabs must be the type of the absorbing atom. In your case, > as you put the

[Pw_forum] XSpectra on graphite slab

Dear Alain, as you can read in the manual of the XSPECTRA code, xiabs must be the type of the absorbing atom. In your case, as you put the Ch as the second atom type, then your xiabs must be 2. For what concerns the london option this has never been tested. I have no idea where the DFT-D part

[Pw_forum] Some questions about non-collinear calculation and penalty function

___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum ? Gabriele Sclauzero, EPFL SB ITP CSEA PH H2 462, Station 3, CH-1015 Lausanne -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110317/5f37cb35/attachment.htm

[Pw_forum] XSpectra on graphite slab

Merci Paolo, I should have though by myself... But even without London, after the right results of pw, XSpectra gives the message which I had not with diamondh - --- Polarisation and k vector [cartesian coordinates] xepsilon(:)= 1.000