On 05/04/2013 07:37 AM, koushik pal wrote: > I am not sure about *"kpoint=1"* because in the scf output file > "kpoint=1" means the \Gamma point. > If you use an automatically-generated NON-SHIFTED grid, than the Gamma point is normally the first one in the list.
But I cannot be sure either: I have not seen your input nor your output file. best regards -- Dr. 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 5 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130504/a9c89682/attachment.html
