[Pw_forum] Occupation number

2012-09-08 Thread Peng Chen
0.000 0.023 0.000 0.001 0.994 -0.001 0.004 -0.024 0.000 -0.001 0.266 -- Best Regards. Peng -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120908/9ac62cf4/attachment-0001.htm

[Pw_forum] Error/Warning in Ph.x

2012-09-08 Thread ramesh kumar
ments/20120908/764a9dac/attachment.htm

[Pw_forum] Problem with Pseudopotentials and Input Information

2012-09-08 Thread Matthew M Montemore
> > your help is very much appreciated. It will be even more appreciated > if you provide an example of a pseudopotential that works if you > remove the input data section ( ... I guess), > doesn't work as is (please also provide you definition of "doesn't work": > yields an error while reading

[Pw_forum] comparison of ph.x and dynmat.x results

2012-09-08 Thread Elie M
t; > > Thanks in advance > > Elie KoujaesUniversity of NottsNG7 2RDUK > > > ___ > 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/20120908/5bb024a5/attachment.htm

[Pw_forum] Problem with Pseudopotentials and Input Information

2012-09-08 Thread Lorenzo Paulatto
23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120908/5509af06/attachment.htm

[Pw_forum] Problem with Pseudopotentials and Input Information

2012-09-08 Thread Paolo Giannozzi
On Aug 31, 2012, at 22:55 , Matthew M Montemore wrote: > I just wanted to make the community aware of this issue and help out > anyone having similar problems. your help is very much appreciated. It will be even more appreciated if you provide an example of a pseudopotential that works if you re

[Pw_forum] comparison of ph.x and dynmat.x results

2012-09-08 Thread Stefano de Gironcoli
negative (imaginary) frequencies signal instabilities. acoustic modes (i.e. rigid global translations on the crystal) at gamma should always have zero frequencies but for numerical reasons they can result in small positive or negative values that can be fixed by the acoustic sum rule. in you

[Pw_forum] comparison of ph.x and dynmat.x results

2012-09-08 Thread Elie M
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[Pw_forum] Density of states

2012-09-08 Thread GAO Zhe
cture calculation. Can I say the error of calculated band energy is within 0.001 Ry? Best Regards. Peng -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120908/7e79df07/attachment.htm

[Pw_forum] generate pseudopotential

2012-09-08 Thread bf azi
Hi Dear all I want to generate PBE Norm-conserving pseudopotential for Boron and Nitrogen. Can any body give me input file? Thanks a lot Bani Adam Faculty of Science Egypt