[Pw_forum] XCrysDen & Animation Capture

2011-11-05 Thread Arles V. Gil Rebaza
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[Pw_forum] Elastic Constants

2011-11-05 Thread mohnish pandey
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/pip

[Pw_forum] How to show bands above fermi level in PDOS?

2011-11-05 Thread WF
ngineering, Peking University. -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/2005/148f1fa6/attachment.htm

[Pw_forum] XCrysDen & Animation Capture

2011-11-05 Thread W2AGZ
e in an presentation format such as Powerpoint or Impress? -Paul Grant W2AGZ Technologies (www.w2agz.com) Staff Associate, JPL-NASA -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/2005/d8b19bb5/attachment.htm

[Pw_forum] "nns"

2011-11-05 Thread Mahmoud Payami
Dear Paolo, Thank you very much. I was looking for nodeless pseudo-orbitals for both 2S and 3S. Best regards, mahmoud > > On Nov 4, 2011, at 19:32 , Mahmoud Payami Shabestari wrote: > >> If nns=1 for lowest s, nns=2 for lowest p, and so on; what values >> assume nns for the corresponding nex

[Pw_forum] How to show bands above fermi level in PDOS?

2011-11-05 Thread Paolo Giannozzi
On Nov 5, 2011, at 11:53 , WF wrote: > Is it necessary to rerun SCF with a large ?nbnd? > no: you may increase nbnd in the non-scf step and re-run the non-scf calculation P. --- Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +

[Pw_forum] How to show bands above fermi level in PDOS?

2011-11-05 Thread KangYun Song
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[Pw_forum] "nns"

2011-11-05 Thread Paolo Giannozzi
On Nov 4, 2011, at 19:32 , Mahmoud Payami Shabestari wrote: > If nns=1 for lowest s, nns=2 for lowest p, and so on; what values > assume nns for the corresponding next_to_lowest states? nns=2 for s, nns=3 for p, etc Note that there are some serious limitations in the current algorithm for mu

[Pw_forum] Elastic Constants

2011-11-05 Thread henry odhiambo
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[Pw_forum] correct values for "nns"

2011-11-05 Thread mohaddeseh abbasnejad
; > stopping ... > > > Any comments is highly appreciated. > > Cheers, > Mahmoud > > -- > Mahmoud Payami > Physics Group, AEOI, Tehran-Iran > E-mail : mpayami at aeoi.org.ir > -- > > ___ > 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/2005/2751bec3/attachment-0001.htm