Hi, carlo sbraccia wrote: > Hi, > > the problem is not the error message itself (BFGS stops because the > trust_radius is getting too small), but the fact that the algorithm > cannot find the way to the minimum. It seems like energy and forces are > non fully consistent. > > Did you try a standard collinear calculation without spin-orbit ?
No, I did not. I'm interested in the SO effect on this system. > Can you provide the pseudos ? Sure, check: www.sissa.it/~sclauzer/pw/Crel.13.16.RRKJ3.UPF www.sissa.it/~sclauzer/pw/Orel.14.16.RRKJ3.UPF www.sissa.it/~sclauzer/pw/Pt.rel-pz-n-rrkjus.UPF gabriele > > carlo > > can you add the files with the pseudos > > Gabriele Sclauzero wrote: > >> The files are placed at the following URL: >> >> www.sissa.it/~sclauzer/pw/COatPtwire7Pt_rel.scf.d >> www.sissa.it/~sclauzer/pw/COatPtwire7Pt_rel.scf.out >> >> Gabriele >> >> Paolo Giannozzi wrote: >> >>> On Friday 07 July 2006 11:16, Gabriele Sclauzero wrote: >>> >>> >>>> from bfgs : error # 1 >>>> bfgs history already reset at previous step >>> >>> >>> >>>> If the problem has not already been noticed >>> >>> >>> >>> it hasn't >>> >>> >>>> and someone is aiming to trace and solve it, I will send him/her the >>>> input and output of that run. >>> >>> >>> >>> please do. The mailing list has a 40Kb size limit, >>> so it is preferrable to put the needed files on a web site and send >>> the URL >>> >>> Paolo >> >> _______________________________________________ >> 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 >
