Dear Gabriele On 2010/07/23, at 17:08, Gabriele Sclauzero wrote: >> > > This utility is meant for summing the PDOS from several files (corresponding > to different atoms) in order to get a single PDOS, but does not compute any > integral of the PDOS, so I don't think that's what Nand needs. > Now I understand what Nand really ask, by your pointing. I think you are right. Thank you very much.
and, sorry for Nand. Best Regards. Haruhiko Dekura >> >> On 2010/07/23, at 14:47, nand wrote: >> >>> Dear Dr Sclauzero and PW users, >>> Thanks for replying on my last query. Now i would like to know (as a new >>> user) how to integrate a particular column of PDOS file . Is there a tool >>> for that or is done using ones own program. > > I think there's no such utility in the QE package, but if the energy grid is > dense enough you can use the very simple rectangle method (that's what is > used in PP/dos.f90 for integrating the DOS, for instance). > You can test the accuracy by looking how the integral converges when the > energy step is reduced, obviously (should be O(deltae^2) ). > If you want something more precise you may need to refer to some numerical > analysis textbook or to the old good Numerical Recipes, that used to be > available online, for instance. > > GS > >>> Thanking you in advance. >>> >>> Nand Rana >>> Ranchi University. >>> India >>> >>> _______________________________________________ >>> 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 > _______________________________________________ > 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/20100723/28aae4f5/attachment.htm
