Well, if the "high spin" is not the ground state of your system, it is very hard to achieve. Try tot_magnetization or constrained_magnetization to enforce the high spin state.
BTW, starting_magnetization can not be larger than 1. ---------------------------------------------------- Duy Le Postdoctoral Associate Department of Physics University of Central Florida. Website: http://www.physics.ucf.edu/~dle On Fri, Jun 21, 2013 at 11:26 AM, Bruno Camino <bruno.camino at hotmail.it> wrote: > Dear all, > > I am trying to calculate the properties of Mn doped ZnS in its high spin > configuration . Using the Following PP > > > Zn 65.38 Zn.pbe-van.UPF > > S 32.065 S.pbe-van_bm.UPF > > Mn 54.938049 Mn.pbe-sp-van_mit.UPF > > > The system converges to the high spin solution (5 unpaired electrons). When > trying to use the norm conserving pseudo potentials > > > Zn 65.38 Zn.pz-spd-hgh.UPF > > S 32.065 S.pz-hgh.UPF > > Mn 54.938049 Mn.pz-sp-hgh.UPF > > > The options we are using are > > > &system > > ibrav =12, > > A= 10.95828616 > > B= 5.47914308 > > C= 5.47914308 > > cosAB =0., > > cosAC =0., > > cosBC =0., > > nat = 16, > > ntyp = 3, > > ecutwfc = 150.0, > > force_symmorphic= .true., > > occupations='smearing', smearing='gauss', degauss=0.005, > > nspin = 2 > > starting_magnetization(3)=5.00 > > /&end > > > &electrons > > diago_full_acc=.true., > > conv_thr = 1.0d-5 > > mixing_beta= 0.55 > > > > I can only achieve the low spin solution or a non magnetic system. > > Can someone tell me how to achieve the high spin solution? > > Thank you in advance > > > Bruno Camino > > Universit? degli Studi di Torino > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum
