[Pw_forum] Mn doped ZnS in high spin configuration

[Bruno Camino]

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 CaminoUniversità degli Studi di Torino 		 	   		  
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