Il giorno 07/set/2010, alle ore 14.09, mohsen modaresi ha scritto: > Dear Gabriele, > I dont use ifort i use Gfortran.
Then you may want to find out the equivalent debugging options for that compiler. > I change PP but the problem does not solve. You haven't submitted any input file or other information, so I suppose that you don't need further help. Regards, Gabriele > > 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 list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> > > > -- > > Gabriele Sclauzero, EPFL SB ITP CSEA > PH H2 462, Station 3, CH-1015 Lausanne ? Gabriele Sclauzero, EPFL SB ITP CSEA PH H2 462, Station 3, CH-1015 Lausanne -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100907/33d6b80b/attachment.htm
