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<p class="p1">Dear all,</p>
<p class="p1">I am trying to calculate the properties of Mn doped ZnS in its high spin configuration . Using the Following PP</p>
<p class="p2"><br></p><p class="p2">Zn 65.38 Zn.pbe-van.UPF</p><p class="p2">S 32.065 S.pbe-van_bm.UPF</p><p class="p2">Mn 54.938049 Mn.pbe-sp-van_mit.UPF</p><p class="p2"><br></p>
<p class="p1">The system converges to the high spin solution (5 unpaired electrons). When trying to use the norm conserving pseudo potentials</p><p class="p1"><br></p><p class="p1">Zn 65.38 Zn.pz-spd-hgh.UPF</p><p class="p1">S 32.065 S.pz-hgh.UPF</p><p class="p1">Mn 54.938049 Mn.pz-sp-hgh.UPF</p><p class="p1"><br></p><p class="p1">The options we are using are</p><p class="p1"><br></p><p class="p1">&system</p><p class="p1">ibrav =12,</p><p class="p1">A= 10.95828616</p><p class="p1">B= 5.47914308</p><p class="p1">C= 5.47914308</p><p class="p1">cosAB =0.,</p><p class="p1">cosAC =0.,</p><p class="p1">cosBC =0.,</p><p class="p1">nat = 16,</p><p class="p1">ntyp = 3,</p><p class="p1">ecutwfc = 150.0,</p><p class="p1">force_symmorphic= .true.,</p><p class="p1">occupations='smearing', smearing='gauss', degauss=0.005,</p><p class="p1">nspin = 2</p><p class="p1">starting_magnetization(3)=5.00</p><p class="p1">/&end</p><p class="p1"><br></p><p class="p1">&electrons</p><p class="p1">diago_full_acc=.true.,</p><p class="p1">conv_thr = 1.0d-5</p><p class="p1">mixing_beta= 0.55</p><p class="p1"> </p><p class="p1">I can only achieve the low spin solution or a non magnetic system.</p><p class="p1">Can someone tell me how to achieve the high spin solution?</p><p class="p1">Thank you in advance</p><p class="p1"><br></p><p class="p1">Bruno Camino</p><p class="p1">Università degli Studi di Torino</p> </div></body>
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