Dear Gabriele, I dont use ifort i use Gfortran. I change PP but the problem does not solve.
Best Regards, Mohsen On Tue, Sep 7, 2010 at 2:16 PM, Alex Smogunov <asmogunov at gmail.com> wrote: > 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 >> >> > > _______________________________________________ > 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/20100907/7894d52d/attachment.htm
