On Fri, Nov 16, 2012 at 10:02 AM, <yukihiro_okuno at fujifilm.co.jp> wrote:
Hi Okuno, > > &system > ibrav=4 > celldm(1)=20.0 > celldm(3)=3.93844842285 > nat=64 > ntyp=4 > nbnd=320 > ecutwfc =50.0 > ecutrho = 500.0 > nspin = 2 > starting_magnetization(1) = 0.0 > starting_magnetization(2) = 3.0 > starting_magnetization(3) = -3.0 > any reasonable guess with -1 < starting_magnetization(type of atom) < 1 and further checking with a range of values (with +/- magnetization) would be much better to explore the different configurations. > starting_magnetization(4) = 0.0 > degauss=0.01 > lda_plus_u = .TRUE. > occupations='smearing' > smearing='gauss' > degauss=0.05 > Hubbard_U(2) = 5.0 > Hubbard_U(3) = 5.0 > / > &electrons > conv_thr = 1e-7, > mixing_mode = 'plain' > mixing_beta=0.1, > / > > Sincerely, > > Yukihiro Okuno. > Good Luck !! Sonu Kumar Phd Student, Physics Department Indian Institute of Technology, Delhi-110016, India mail: 1009ukumar at gmail.com web:-http://www.iitd.ac.in/ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121116/49e5d081/attachment.html
