Hi Lorenzo, thanks a lot for the help.
I must say here that prior to these PWSCF calc, I was doing CPMD calc for the same system. Everything went right with CPMD. I encountered the problem with PW only. So its not clear to me as whats wrong ??? ( Also I am not acquainted with the PW code) Thanks again for the PP of Cl. I will test it and let you know. Regarding the 'local-TF', it was also not working. So just tried this stupid thing ...sorry for that .................. Regards, Somesh On Fri, Jul 31, 2009 at 12:19 PM, Lorenzo Paulatto <paulatto at sissa.it>wrote: > In data 30 luglio 2009 alle ore 20:13:13, Somesh Kumar Bhattacharya > <somesh.kb at gmail.com> ha scritto: > > As I was trying too many things, I don't have the output files for all > > cases > > .... but can send you later > > > It is not necessary, actually the code is not crashing, but stopping. > > I would say there is something seriously wrong with the calculation since > the very beginning: > starting charge 261.71475, renormalised to 264.00000 > > Where has those 2.3 electrons gone? Although the code could still work, it > seems like the initial conditions are too off the mark for the > diagonalization algorithms. > > I've tested the Cl pseudopotential on its own, and it looks like it is > indeed lacking some charge. Also if you look at the header of the > pseudopotential file you can spot a couple of inconsistencies. > > If it is due to a recently introduced bug in QE or it has always been like > that, I cannot say at the moment. It may be related to the 3D orbital > being "almost" unbound for Cl with BLYP. > > Anyway, I have generated another Cl BLYP NC pseudopotential, starting from > the same parameters (although using the "normal" occupations) and it seems > to be reliable. I'll send it to you visa private email, so you can run the > basic tests. Otherwise, you can also try to start from random > wavefunctions, instead of atomic ones. > > Last but not least, for a highly inhomogeneous system, as yours, you > should use 'local-TF' mixing, 'TF' mixing is for homogeneous system! > > best regards > > -- > Lorenzo Paulatto > SISSA & DEMOCRITOS (Trieste) > phone: +39 040 3787 511 > skype: paulatz > www: http://people.sissa.it/~paulatto/<http://people.sissa.it/%7Epaulatto/> > > *** save italian brains *** > http://saveitalianbrains.wordpress.com/ > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Somesh Kr. Bhattacharya Post Doctoral Fellow Room No. 263, Leonardo Building, The Abdus Salam International Centre for Theoretical Physics Strada Costiera, 11 I-34014 Trieste Italy Phone: +39-040-2240399 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090731/c6c85310/attachment.htm
