Dear Prasenjit & all, ?Thanks for you remark.
Actually with kind help of Emine we did run calculations with occupancies "fixed" and with k-points and this seem to work & help. Thus i wonder if gamma point sampling is an additional limitation? If this is so it would result in prohibitive system sizes >1000 atoms.. (for other calculations not mentioned in this thread) I would appreciate clarification of this aspect. best regards, Zibi ---------- Original Message ----------- From: Prasenjit Ghosh <[email protected]> To: PWSCF Forum <pw_forum at pwscf.org> Sent: Thu, 6 Sep 2012 08:32:45 +0530 Subject: Re: [Pw_forum] GIPAW problems > In addition to Emine's response I would also like to mention that > occupations='fixed' is available only for calculations with a gamma k-point. > So for your case you need to use a supercell. Also when you do the > gamma-point calculations, set K_POINT{automatic} with 1 ?1 1 0 0 0 mesh > because gipaw does not work with the gamma-point specific subroutines. > At least this is the case for version 4.3.2. I do not know whether this has > been improved in 5.0 > > With regards, > > Prasenjit > > On 5 September 2012 21:51, Emine Kucukbenli <kucukben at sissa.it> wrote: > Hi all, > Just to update the forum: > The problem mentioned in this thread has been solved by the use of > occupations='fixed' instead of smearing methods. > This might be a good time to remind interested users that the QE-GIPAW > implementation is only for insulators for the time being. Although not > always, but with some compilers, the unexpected insulator+smearing > input configuration could give wrong results as we have seen here. > Currently, Davide Ceresoli is updating the code to include metallic > systems as well, with this development the mentioned 'bug' would no > more appear starting from the next release. > Thanks for your feedback! > - > emine kucukbenli > postdoc, epfl, switzerland > ------- End of Original Message ------- > > -- > PRASENJIT GHOSH, > IISER Pune, > First floor, Central Tower, Sai Trinity Building > Garware Circle, Sutarwadi, Pashan > Pune, Maharashtra 411021, India > > Phone: +91 (20) 2590 8203 > Fax: +91 (20) 2589 9790 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120906/53a804b8/attachment.htm
