As far as i understand whatever kband number i write as an input QE print the output of that file. So my question is that if i want to calculate all bands do i need to write them all by separating them with space, comma etc.
How about for kpoint? Does it just calculate the kpoint specifies by the code? For example kpoint= 1 just do calculation for only the first kpoint. How about if i wanna calculate for all k points? Thanks On Jun 28, 2012, at 12:11 PM, Lorenzo Paulatto <lorenzo.paulatto at impmc.upmc.fr> wrote: > On Thu, Jun 28, 2012 at 6:02 PM, Gulcin Tetiker <gkucukdalyan at gmail.com> > wrote: > Thanks a lot for the info. I got the idea. So does it mean that if i want to > calculate LUMO do i have to add 1 to the HOMO so that the code can print the > LUMO level? > > > The code normally does not compute the LUMO; you need to manually set the > number of bands (nbnd) to get it. > > bests > > -- > Lorenzo Paulatto IdR @ IMPMC/CNRS & Universit? Paris 6 > phone: +33 (0)1 44275 084 / skype: paulatz > www: http://www-int.impmc.upmc.fr/~paulatto/ > mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05 > > _______________________________________________ > 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/20120628/d9dc1a00/attachment.htm
