hi no what i mean to say is that with LDA or GGA i am getting different magnetization value for different K such as 7 , 8 , 9, 11 , 12
On Mon, Jan 18, 2010 at 4:04 AM, <vtmtrinh at caltech.edu> wrote: > Dear Vicky, > > Thanks, for sharing your experience. (I guess you implied that you got > different results for Ni when you used LDA and GGA-PBE). > > Trinh > > > > 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. > > 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> wrote: > > > >> Dear Paolo, > >> > >> Thank you! From your experience, for Mn-based which DFT is the best to > >> be > >> used? > >> > >> Trinh > >> > >> > 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 > >> > 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 > >> > > _______________________________________________ > > 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/20100129/346f2ece/attachment.htm
