[Pw_forum] tranmission calculation

2014-01-28 Thread Gabriele Sclauzero
= EXIT CODE: 9 > = CLEANING UP REMAINING PROCESSES > = YOU CAN IGNORE THE BELOW CLEANUP MESSAGES > === > YOUR APPLICATION TERMINATED WITH THE EXIT STRING: Killed (signal 9) > This typically refers to a problem with your application. > Please see the FAQ page for debugging suggestions. -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140128/ba6e7513/attachment.html

[Pw_forum] tranmission calculation

2014-01-28 Thread raha khalili
GES > > === > YOUR APPLICATION TERMINATED WITH THE EXIT STRING: Killed (signal 9) > This typically refers to a problem with your application. > Please see the FAQ page for debugging suggestions. > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Khadije Khalili Ph.D Student of Solid-State Physics Department of Physics University of Mazandaran Babolsar, Iran kh.khalili at stu.umz.ac.ir -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140128/6de0315c/attachment.html

[Pw_forum] tranmission calculation

2014-01-28 Thread Sclauzero Gabriele
Thank you very much for your reply, it is really appreciated. I will changed all parameters of my input file. I have a planer molecule in X-Y plane and I want to use a planar lead in Y-Z. I realized I have to change the transmission direction to Z. Good! Could I have a lead in X-Y plane an

[Pw_forum] tranmission calculation

2014-01-28 Thread raha khalili
___ > Pw_forum mailing list > Pw_forum at pwscf.org<mailto:Pw_forum at pwscf.org> > http://pwscf.org/mailman/listinfo/pw_forum > > > Dr. Gabriele Sclauzero > Materials Theory - ETHZ > ETH Zurich, HIT G 43.2 > Wolfgang-Pauli-Str. 27 > 8093 Z?rich, Switzerland > > Phone +41 44 633 94 10 > Fax +41 44 633 14 59 > gabriele.sclauzero at mat.ethz.ch<mailto:gabriele.sclauzero at mat.ethz.ch> > www.theory.mat.ethz.ch > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Khadije Khalili Ph.D Student of Solid-State Physics Department of Physics University of Mazandaran Babolsar, Iran kh.khalili at stu.umz.ac.ir -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140128/e0f4742d/attachment.html

[Pw_forum] QE for fusion applications?

2014-01-28 Thread Nicola Marzari
Dear All, I've been asked by some colleagues working on a FP7 HPC project if there are any QE users that do materials modelling for fusion applications. Apparently in ITER meetings it has often been mentioned that QE is being used for these, but it's not clear who are the interested parties -

[Pw_forum] optimization and pseudo potentials

2014-01-28 Thread James Mao
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[Pw_forum] optimization and pseudo potentials

2014-01-28 Thread Giuseppe Mattioli
Dear James Hard to help you without seeing the PP files or their generation input files. Where did you find the PPs? I do not spot them in the online library... Yours Giuseppe Giuseppe Mattioli ISM-CNR Italy Quoting James Mao : > Dear users, > > > > I am trying to calculate NMR chemical shifts

[Pw_forum] optimization and pseudo potentials

2014-01-28 Thread James Mao
Hi Giuseppe, The PPs part in my input is: ATOMIC_SPECIES Al 26.98 Al.pbe-tm-gipaw-dc.UPF O 16.00 O.pbe-tm-new-gipaw-dc.UPF P 30.97 P.pbe-tm-new-gipaw-dc.UPF I got these PP files from here: https://sites.google.com/site/dceresoli/pseudopotentials I always use them for GIPAW calculations

[Pw_forum] Eigenvectors with phcg.x

2014-01-28 Thread weeliat
am studying its vibrational modes and using ph.x will take a couple of months on the computational resources that i have. Thanks, wee liat Carnegie Mellon University -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140

[Pw_forum] optimization and pseudo potentials

2014-01-28 Thread Giuseppe Mattioli
Dear James I did not know that Davide put his own PP library online... Thanks for sharing! As far as I can see, there seems to be no intrinsic reason because these pseudopotentials should behave so badly in vc-relax (or even relax) calculations. But they are Troullier-Martins norm conserving

[Pw_forum] Eigenvectors with phcg.x

2014-01-28 Thread weeliat
ity -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140128/912c1888/attachment.html