[Pw_forum] problem with the fft <-> G-vector mapping in an el-ph calculation

2013-04-23 Thread Samuel Poncé
lp me figure out why the mapping is different in both cases? Thank you, Best regards, Samuel Ponc?. -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130423/199c9633/attachment.html

[Pw_forum] PAW or USPP

2013-04-23 Thread Nicola Marzari
Dear Suza, out of curiosity, why do you need 20? (i.e., I presume, also the 10 d electrons?). Note that, btw, it's very difficult to get good norm-conserving pseudopotentials that can work well for the same angular momentum but different principal numbers (e.g. for 5s and 6s).

[Pw_forum] Test

2013-04-23 Thread Darshana Wickramaratne
andidate Department of Electrical Engineering, University of California - Riverside -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130423/8787d50b/attachment.html

[Pw_forum] exit status 137

2013-04-23 Thread vijaya subramanian
__ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130423/d2fda6da/attachment.html

[Pw_forum] PAW or USPP

2013-04-23 Thread Axel Kohlmeyer
On Tue, Apr 23, 2013 at 10:36 AM, Suza W wrote: > Hi Robert Hembree, > > Thank you very much for your kind reply. > Unfortunately, none of the pseudopotentials that you mentioned will meet my > need. > I need a pseudopotential file with Z-valence 20 when the files you > mentioned do have only

[Pw_forum] PAW or USPP

2013-04-23 Thread Suza W
k=_id= > > > ** ** > > I hope this helps > > ** ** > > Robert Hembree > -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130423/514d4b04/attachment.html

[Pw_forum] PAW or USPP

2013-04-23 Thread Paolo Giannozzi
On Tue, 2013-04-23 at 03:56 -0400, Robert Hembree wrote: > I suspect that the Ba.pbe-nsp-van.UPF pseudopotenial file will meet > your needs. it has 10 electrons in valence, not 20. I don't think there are any PP's for Ba with 20 electrons in the PP library of QE. It shouldn't be difficult to

[Pw_forum] PhD Position in Computational Physics/Chemistry, Nancy, France

2013-04-23 Thread dario rocca
/Angyan Best regards, Dario Rocca -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130423/38bffb15/attachment.html

[Pw_forum] PAW or USPP

2013-04-23 Thread Suza W
RL: http://pwscf.org/pipermail/pw_forum/attachments/20130423/3f6932a7/attachment.html

[Pw_forum] PAW or USPP

2013-04-23 Thread Yun Wang
4222, Australia Tel:(61-7) 5552 8456 Fax:(61-7) 5552 8067 -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130423/035d1eab/attachment.html

[Pw_forum] PAW or USPP

2013-04-23 Thread Robert Hembree
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