Moreover, pwcond is not implemented for f orbitals. But for CNTs, I agree with Gabriel, I am not sure you really need f projectors ... Alexander.
2010/9/6 Gabriele Sclauzero <sclauzer at sissa.it> > Dear Mohsen, > > hard to say from your output without any further information. You should > submit the input for scf and cond steps as well. First you could try to > recompile pwcond.x using some debug flags (like "-g -check all -traceback" > for the ifort compiler). > By the way, are you sure that you need to use a PP for C with beta > projectors for the 3d and 4f states? > > GS > > On 09/04/2010 09:29 AM, mohsen modaresi wrote: > > Dear Users, > I tried to calculate conduction of CNT22 with "pwcond.x". > scf calculation had been done successfully. But when i run pwcond.x > calculation stoped and i get this out put. > Could you help me, please? > > Sincerely yours, > > Mohsen Modarresi > Ferdowsi University of Mashhad > > > > _______________________________________________ > Pw_forum mailing listPw_forum at > pwscf.orghttp://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/20100907/2515c3e3/attachment.htm
