vicky singh wrote: > hello > i am doing magnetization calculation for Ni. i am using GGA > Ni.pbe-nd-rrkjus.UPF as well as LDA Ni.pz-nd-rrkjus.UPF . I am not > getting any consistent value ot total magnetization. it changes with > different K -points.
Have you checked that your calculations have been converged with respect to the smearing and the number of k-points? I remember you that the "true" theoretical value is what you obtain with degauss->0 and nkx=nky=nkz->\infty GS > for some K points it shows some transition and for some it shows a > constant values. > > On Sat, Jan 16, 2010 at 7:24 AM, <vtmtrinh at caltech.edu > <mailto:vtmtrinh at caltech.edu>> wrote: > > Dear Paolo, > > Thank you! From your experience, for Mn-based which DFT is the best > to be > used? > > Trinh > > > vtmtrinh at caltech.edu <mailto:vtmtrinh at caltech.edu> wrote: > > > >> The reason why I am thinking of LDA, since my unit cell includes > more > >> than > >> 200 atoms of 3 different elements (Mn, Ba, and Sb). From your > advise, I > >> think will switch to PBE. > > > > gradient-corrected functionals have just a small overhead wrt LDA. > > They don't do miracles either : Mn-based systems may or may not > > be well described by plain (i.e. gradient-corrected) DFT > > > > P. > > -- > > Paolo Giannozzi, Democritos and University of Udine, Italy > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org> > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org <mailto: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 -- o ------------------------------------------------ o | Gabriele Sclauzero, PhD Student | | c/o: SISSA & CNR-INFM Democritos, | | via Beirut 2-4, 34014 Trieste (Italy) | | email: sclauzer at sissa.it | | phone: +39 040 3787 511 | | skype: gurlonotturno | o ------------------------------------------------ o