<div dir="ltr">Dear Tran,<div> </div><div> Somehow the orb -up/dn is not working for l=0 (s orbital). After running x orb -up I am getting the following error;</div><div>t line 322 of file init.f (unit = 9, file = 'Sn_U_S_V.dmatdn')<br>Fortran runtime error: End of file<br><br>Error termination. Backtrace:<br>#0 0x148fb536396a<br>#1 0x148fb53644c5<br>#2 0x148fb5364cad<br>#3 0x148fb556935b<br>#4 0x148fb55621c6<br>#5 0x148fb5563a69<br>#6 0x56134d3c8641<br>#7 0x56134d3c182f<br>#8 0x56134d3c12ae<br>#9 0x148fb4fd909a<br>#10 0x56134d3c12d9<br>#11 0xffffffffffffffff<br>0.0u 0.0s 0:00.01 0.0% 0+0k 0+32io 0pf+0w<br>error: command /usr/local/Wien2k/orb uporb.def failed<br></div><div><br></div><div>Looking forward to listen from you.</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 21:56, Tran, Fabien <<a href="mailto:fabien.tran@tuwien.ac.at">fabien.tran@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">
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<p>Slides 29-30:<br>
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<p><a href="http://www.wien2k.at/events/ws2019/Tran_xc.pdf" target="_blank">http://www.wien2k.at/events/ws2019/Tran_xc.pdf</a><br>
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<div id="gmail-m_4698193491321459327divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> Wien <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a>> on behalf of shamik chakrabarti <<a href="mailto:shamik15041981@gmail.com" target="_blank">shamik15041981@gmail.com</a>><br>
<b>Sent:</b> Thursday, June 4, 2020 6:17 PM<br>
<b>To:</b> A Mailing list for WIEN2k users<br>
<b>Subject:</b> [Wien] Adding U value to s orbital</font>
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<div dir="ltr">Dear Wien2k users,
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<div> I am trying to add a U = 1.75 eV = 0.1287 Ry to the s orbital of Sn atom. I have modified case.inorb as below;</div>
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<div>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 and J=0<br>
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<div><b>Is the modification is correct?</b></div>
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<div>However, <b>I am not getting orb -up/dn during SCF cycle</b>.The iterations are moving as below;</div>
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<div> cycle 2 (Thu Jun 4 20:51:18 IST 2020) (39/98 to go)<br>
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> 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 0+31760io 0pf+0w<br>
> lapw1 -dn -orb (20:51:53) 46.3u 20.6s 0:25.11 266.8% 0+0k 0+29896io 0pf+0w<br>
> lapw2 -up -orb (20:52:18) 10.4u 6.1s 0:12.68 130.9% 0+0k 0+1616io 0pf+0w<br>
> lapw2 -dn -orb (20:52:31) 9.7u 5.3s 0:11.26 134.5% 0+0k 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>
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<div>Looking forward to listen from you.</div>
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<div>with regards,</div>
-- <br>
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<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>
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</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>