[Pw_forum] Error during optimization

2011-01-12 Thread Fen Hong
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[Pw_forum] Error during optimization

2011-01-12 Thread Stefano Baroni
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[Pw_forum] generating kpath using xcrysden

2011-01-12 Thread priyanka goud
Hello Gabriele Sclauzero, I tried to generate high symmetry k-point through xcrysden -(Linux version) as you were suggesting for my earlier query. But I couldn't succeed in that. Can you say me the xcrysden (software) which you are using it up is a linux

[Pw_forum] Error during optimization

2011-01-12 Thread Fen Hong
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[Pw_forum] generating kpath using xcrysden

2011-01-12 Thread Gabriele Sclauzero
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[Pw_forum] Error during optimization

2011-01-12 Thread Gabriele Sclauzero
://www.gnu.org/philosophy/no-word-attachments.html > > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum ? Gabriele Sclauzero, EPFL SB ITP CSEA PH H2 462, Station 3, CH-1015 Lausanne -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110112/ecac22f8/attachment-0001.htm

[Pw_forum] generating kpath using xcrysden

2011-01-12 Thread Ettore Baldini Neto
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[Pw_forum] strange failures of cp.x with LDA+U on ibm sp6

2011-01-12 Thread Giuseppe Mattioli
Dear all I'm facing some problems when running cp.x with LDA+U flags on the sp.sp6.cineca.it machine. The very same calculation without LDA+U performs very well on the same machine. The LDA+U one instead crashes very often and after a random (it seems random to me, at least) number of

[Pw_forum] generating kpath using xcrysden

2011-01-12 Thread Gabriele Sclauzero
_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum ? Gabriele Sclauzero, EPFL SB ITP CSEA PH H2 462, Station 3, CH-1015 Lausanne -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110112/72b5aa32/attachment.htm

[Pw_forum] (no subject)

2011-01-12 Thread priyanka goud
Thanku Mr.Gabriele Actually I was trying to generate K-point path. The earlier reply of yours for my question "I would like to generate the list of k-points by using utility program X.KPATH in PWTOOLS" is "I always use "xcrysden" to generate high symmetry k-point and then use this "bk.exe" (I