<div dir="ltr">Dear Prof. Blaha,<br><div><br></div><div> I am,trying to reproduce the results of the following paper;</div><div><a href="https://aip.scitation.org/doi/abs/10.1063/1.4948434" target="_blank" style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:16px">https://aip.scitation.org/doi/abs/10.1063/1.4948434</a> <br></div><div><br></div><div>However, the problem is solved by following your advice on a similar kind of problem as asked by me in the mailing list. I have copied case.dmatup to case.dmatdn and run runsp_lapw.....& it is converging now.</div><div><br></div><div>with regards,</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, 4 Jun 2020 at 23:14, shamik chakrabarti <<a href="mailto:shamik15041981@gmail.com">shamik15041981@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr">Dear Prof. Blaha,<br><div><br></div><div> I am trying to reproduce the results from the attached paper.</div><div><br></div><div>with regards,</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, 4 Jun 2020 at 22:58, Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">It is completely unphysically to do LDA+U for a Sn-s orbital.<br>
<br>
Wien2k does not support this.<br>
<br>
Am 04.06.2020 um 18:17 schrieb shamik chakrabarti:<br>
> Dear Wien2k users,<br>
> <br>
> I am trying to add a U = 1.75 eV = <br>
> 0.1287 Ry to the s orbital of Sn atom. I have modified case.inorb as below;<br>
> <br>
> <br>
> 1 1 0 nmod, natorb, ipr<br>
> PRATT 1.0 BROYD/PRATT, mixing<br>
> 1 1 0 iatom nlorb, lorb<br>
> 1 nsic 0..AFM, 1..SIC, 2..HFM<br>
> <br>
> 0.1287 0.00 U J (Ry) Note: we recommend to use U_eff = U-J <br>
> and J=0<br>
> <br>
> *Is the modification is correct?*<br>
> <br>
> However, *I am not getting orb -up/dn during SCF cycle*.The iterations <br>
> are moving as below;<br>
> <br>
> cycle 2 (Thu Jun 4 20:51:18 IST 2020) (39/98 to go)<br>
> <br>
> > lapw0 (20:51:18) 8.5u 0.1s 0:06.65 131.2% 0+0k 0+608io 0pf+0w<br>
> > lapw1 -up -orb (20:51:25) 50.8u 23.7s 0:27.58 270.6% 0+0k <br>
> 0+31760io 0pf+0w<br>
> > lapw1 -dn -orb (20:51:53) 46.3u 20.6s 0:25.11 266.8% 0+0k <br>
> 0+29896io 0pf+0w<br>
> > lapw2 -up -orb (20:52:18) 10.4u 6.1s 0:12.68 130.9% 0+0k <br>
> 0+1616io 0pf+0w<br>
> > lapw2 -dn -orb (20:52:31) 9.7u 5.3s 0:11.26 134.5% 0+0k <br>
> 0+1528io 0pf+0w<br>
> > lcore -up (20:52:42) 0.0u 0.0s 0:00.02 50.0% 0+0k 0+240io 0pf+0w<br>
> > lcore -dn (20:52:43) 0.0u 0.0s 0:00.02 50.0% 0+0k 0+240io 0pf+0w<br>
> > mixer -orb (20:52:43) 0.0u 0.0s 0:00.12 108.3% 0+0k 0+1408io 0pf+0w<br>
> :ENERGY convergence: 0 0.0001 0<br>
> :CHARGE convergence: 0 0.0000 0<br>
> <br>
> Looking forward to listen from you.<br>
> <br>
> with regards,<br>
> -- <br>
> Dr. Shamik Chakrabarti<br>
> Research Fellow<br>
> Department of Physics<br>
> Indian Institute of Technology Patna<br>
> Bihta-801103<br>
> Patna<br>
> Bihar, India<br>
> <br>
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> <br>
<br>
-- <br>
--------------------------------------------------------------------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div style="font-size:small">Dr. Shamik Chakrabarti</div><div style="font-size:small">Research Fellow </div><div style="font-size:small">Department of Physics</div><div style="font-size:small">Indian Institute of Technology Patna</div><div style="font-size:small">Bihta-801103</div><div style="font-size:small">Patna</div><div style="font-size:small">Bihar, India</div></div></div></div></div></div></div></div>
</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div style="font-size:small">Dr. Shamik Chakrabarti</div><div style="font-size:small">Research Fellow </div><div style="font-size:small">Department of Physics</div><div style="font-size:small">Indian Institute of Technology Patna</div><div style="font-size:small">Bihta-801103</div><div style="font-size:small">Patna</div><div style="font-size:small">Bihar, India</div></div></div></div></div></div></div></div>