why don't you try to practice a little bit with a simple system, and learn therein the tricks of the trade? SB
On Oct 5, 2009, at 5:50 PM, Bertrand SITAMTZE wrote: > Hi all, > > I which to calculate the Band structure for an ionic conductor. But > it seems as there is something wrong.The structure has 222 electrons > and 133 kohn-sham states. The problem is that I dont know if I have > to indicate the number of bounds (nbnd) during the band calculation. > According to me, I should allow it and the code will consider it as > the half of electrons(Which could be very high in this case). But > when I do that, the code runs until the line: > > "Band structure calculation" > > and continue running without writing anything > > Please can somebody give me some hint about this? > > *********************************** > Bertrand SITAMTZE YOUMBI > Laboratory of material Sciences > Department of Physics > University of Yaound? I-Cameroon > PO Box 812 Yaound?-Cameroon > ***************************** > > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum --- Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype) La morale est une logique de l'action comme la logique est une morale de la pens?e - Jean Piaget Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20091005/baa6bff7/attachment.htm
