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.UPFS 32.065 S.pbe-van_bm.UPFMn 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.UPFS 32.065 S.pz-hgh.UPFMn 54.938049 Mn.pz-sp-hgh.UPF
The options we are using are
&systemibrav =12,A= 10.95828616B= 5.47914308C= 5.47914308cosAB =0.,cosAC
=0.,cosBC =0.,nat = 16,ntyp = 3,ecutwfc = 150.0,force_symmorphic=
.true.,occupations='smearing', smearing='gauss', degauss=0.005,nspin =
2starting_magnetization(3)=5.00/&end
&electronsdiago_full_acc=.true.,conv_thr = 1.0d-5mixing_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 CaminoUniversit? degli Studi di Torino
-------------- next part --------------
An HTML attachment was scrubbed...
URL:
http://pwscf.org/pipermail/pw_forum/attachments/20130621/09bbae4c/attachment.html
