[Pw_forum] G-vector in scf calculation

2011-11-22 Thread Tram Bui
? Regards, Tram Bui M.S. Materials Science & Engineering trambui at u.boisestate.edu -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111122/53ab1f0e/attachment.htm

[Pw_forum] Phonon calculations

2011-11-22 Thread Paolo Giannozzi
On Nov 22, 2011, at 14:39 , henry odhiambo wrote: > The issue is: how do I use the auxilliary code dynmat.x with > the input .dynG to obtain the ouptput dynmat.axsf? there is a usage example of dynmat.x in example09 P. --- Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, v

[Pw_forum] Fermi energy from scf calculation

2011-11-22 Thread Tram Bui
ocritos.it/mailman/listinfo/pw_forum > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Tram Bui M.S. Materials Science & Engineering trambui at

[Pw_forum] Phonon calculations

2011-11-22 Thread Lorenzo Paulatto
On Tue, 22 Nov 2011 14:39:30 +0100, henry odhiambo wrote: > Hello everyone, > I am doing phonon calculaions at the gamma point. > The issue is: how do I use the auxilliary code dynmat.x with the input > .dynG to obtain the ouptput dynmat.axsf? Is the command something like > dynmat.x dy

[Pw_forum] SCF calculations do not converge

2011-11-22 Thread mohnish pandey
Regards, MOHNISH, - Mohnish 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/pipermail/pw_forum/attachments/2022/585531c3/attachment.htm

[Pw_forum] Call for contributions

2011-11-22 Thread Layla Martin-Samos
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[Pw_forum] unallocated variable

2011-11-22 Thread Paolo Giannozzi
On Nov 22, 2011, at 5:00 , David Strubbe wrote: > I compiled with Intel and debugging flags, and > encountered a runtime error due to use of an > unallocated variable. thank you. It was fixed one week ago (rev. 8243) P. --- Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, vi

[Pw_forum] Phonon calculations

2011-11-22 Thread henry odhiambo
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