[Pw_forum] revPBE pseudo potentials

2012-09-20 Thread Paolo Giannozzi
On Sep 20, 2012, at 21:21 , Violeta Iancu wrote: > Any idea if there are any pseudos available for vdw-df-c09 functional? currently there are no pseudos for nonlocal functionals P. --- Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy

[Pw_forum] spin direction

2012-09-20 Thread Paolo Giannozzi
On Sep 20, 2012, at 21:15 , Peng Chen wrote: > In the Quantum Espresso, can I specify spin direction? E.g, in the > unit cell, spins of M1 and M2 are along c direction (spin of M1 is > opposite to that of M2), whereas spins of M3 and M4 are in b > direction. Can I simulate this magnetic str

[Pw_forum] revPBE pseudo potentials

2012-09-20 Thread Violeta Iancu
ww.democritos.it/mailman/listinfo/pw_forum > > -- Violeta -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120920/b689052e/attachment-0001.htm

[Pw_forum] PW91 bug in QE 4.3.2

2012-09-20 Thread Paolo Giannozzi
On Sep 20, 2012, at 16:15 , Derek Stewart wrote: > I assume this hasn't been corrected in the 4.3.x versions that are > available on the web. it hasn't (and will never be) > Also, is there anything in the output file that gives us a clue that > this error occurs look at the line "Exchange-corr

[Pw_forum] CrayXE6

2012-09-20 Thread Filippo Spiga
e ~ skype: filippo.spiga ?Nobody will drive us out of Cantor's paradise.? ~ David Hilbert -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120920/28da7e2c/attachment.htm

[Pw_forum] bands.data

2012-09-20 Thread Layla Martin-Samos
http://www.democritos.it/mailman/listinfo/pw_forum > > -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120920/611d72c1/attachment.htm

[Pw_forum] IOTK library

2012-09-20 Thread Ruibin Liu
eyer akohlmey at gmail.com http://goo.gl/1wk0 > International Centre for Theoretical Physics, Trieste. Italy. > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- *Liu, Ruibin* Department of Chemistry Duke University Durham, NC, 27708 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120920/2e1c205f/attachment.htm

[Pw_forum] CrayXE6

2012-09-20 Thread Sam Azadi
Dear PWSCF developers, Stuck in compiling on CrayXE6 machines, using "ftn" wrapper, GNU compiler suits "PrgEnv-gnu", and "acml" libraries. Really appreciate any comment/example/experience ... Yours Sam -- *** Sam Azadi Institute of Physical Chemi

[Pw_forum] CrayXE6

2012-09-20 Thread Giovanni Pizzi
Dear Sam, You may want to take a look to the instructions to compile on the rosa machine at CSCS, Switzerland, which is a CrayXE6 (with the PGI compiler, though) provided by Filippo Spiga and that you can find here: http://qe-forge.org/gf/project/q-e/scmsvn/?action=browse&path=%2Ftrunk%2Fespress

[Pw_forum] wrong result from converted abinit LDA FHI PP

2012-09-20 Thread James Mao
Dear all, I learned how to generate and test PPs in the past several days, and generated NC-LDA PPs for oxygen and carbon using PSLibrary code for practice. They were tested using ld1.x first, then a CO2 vibrational run to compare with results from known pbe-rrkjus PPs, as well as all electron

[Pw_forum] (no subject)

2012-09-20 Thread Sakhrawi Taoufek
;> ferh_fm.etot_vs_alat Sakhraoui TaoufikUnit? de Recherche Physique des Solides D?partement de Physique, Facult? des Science de Monastir, Avenue de l'Environnement 5019, Monastir Tunisie. -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120920/1a7fa595/attachment.htm

[Pw_forum] revPBE pseudo potentials

2012-09-20 Thread Martin Andersson
t; Celestijnenlaan 200 D, B-3001 Leuven, Belgium > > > > > ___ > 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: h

[Pw_forum] revPBE pseudo potentials

2012-09-20 Thread Violeta Iancu
Universiteit Leuven Celestijnenlaan 200 D, B-3001 Leuven, Belgium -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120920/73065a51/attachment.htm

[Pw_forum] revPBE pseudo potentials

2012-09-20 Thread Sakhrawi Taoufek
ilman/listinfo/pw_forum > > -- http://lattes.cnpq.br/8221674673413336 ___ 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/20120920/46c7c102/attachment.htm

[Pw_forum] pw.x

2012-09-20 Thread Bramha Pandey
/pw_forum > > -- Thanks and Regards Bramha Prasad Pandey Ph.D Student Indian School of Mines(ISM) Dhanbad, INDIA. -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120920/10f63e11/attachment.htm

[Pw_forum] spin direction

2012-09-20 Thread Peng Chen
you can provide. -- Best Regards. Peng -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120920/8ce3168f/attachment.htm

[Pw_forum] pw.x

2012-09-20 Thread Giuseppe Mattioli
Dear Sakhrawi Taoufek Please always sign your posts to this forum with your name and scientific affiliation. Please provide a meaningful subject. pw.x is one of the QE executables, and has little to do with your FeRh problem Please provide your input file, and explain your problem in a bette

[Pw_forum] revPBE pseudo potentials

2012-09-20 Thread Ary Junior
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[Pw_forum] pw.x

2012-09-20 Thread Sakhrawi Taoufek
/pipermail/pw_forum/attachments/20120920/7c4b6916/attachment.htm

[Pw_forum] PW91 bug in QE 4.3.2

2012-09-20 Thread Derek Stewart
Hi everyone, I was reading through the items fixed in the new version of Quantum Espresso (5.0.x) and I came across the following line for the PW91 bug. * VERY NASTY bug: exchange-correlation keyword 'PW91' was incorrectly interpreted (PZ LDA instead of PW) in all 4.3.x versions I assume t

[Pw_forum] bands.data

2012-09-20 Thread Yusuf Zuntu
... Please I need the possible solution. Thank you Yusuf. Postgraduate Student -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120920/157ad44f/attachment.htm

[Pw_forum] (no subject)

2012-09-20 Thread bamidele ibrahim
i TaoufikUnit? de Recherche Physique des Solides D?partement de Physique, Facult? des Science de Monastir, Avenue de l'Environnement 5019, Monastir Tunisie. ___ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum --

[Pw_forum] Can't get converged results when using ESM method

2012-09-20 Thread Xin Li
0 ## -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120920/12b7b8fa/attachment-0001.htm

[Pw_forum] pw.x

2012-09-20 Thread bamidele ibrahim
o/pw_forum -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120920/84e92db5/attachment.htm