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.
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Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
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
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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
e ~ skype: filippo.spiga
?Nobody will drive us out of Cantor's paradise.? ~ David Hilbert
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eyer akohlmey at gmail.com http://goo.gl/1wk0
> International Centre for Theoretical Physics, Trieste. Italy.
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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
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Sam Azadi
Institute of Physical Chemi
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
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
;>
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.
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t; Celestijnenlaan 200 D, B-3001 Leuven, Belgium
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Celestijnenlaan 200 D, B-3001 Leuven, Belgium
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Thanks and Regards
Bramha Prasad Pandey
Ph.D Student Indian School of Mines(ISM)
Dhanbad, INDIA.
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you can
provide.
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Peng
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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
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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
...
Please I need the possible solution.
Thank you
Yusuf.
Postgraduate Student
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i TaoufikUnit? de Recherche Physique des Solides
D?partement de Physique, Facult? des Science de
Monastir,
Avenue de l'Environnement 5019, Monastir
Tunisie.
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