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<p>Hi,</p>
<p><br>
</p>
<p>After modification of case.inorb (don't forget to modify also case.indm(c)), it may be necessary to delete the vorb and dmat files:</p>
<p>rm case.vorb* case.dmat*</p>
<p>before restarting the calculation<br>
</p>
<p><br>
</p>
<p>F. Tran<br>
</p>
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<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>From:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of david yang <dyang2103@gmail.com><br>
<b>Sent:</b> Thursday, December 5, 2019 10:39 AM<br>
<b>To:</b> wien@zeus.theochem.tuwien.ac.at<br>
<b>Subject:</b> [Wien] LDA+U calculations at with U at selected atoms</font>
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<div>Dear Wien community,</div>
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</div>
<div>I am performing LDA+U type calculation for SmCo5, and interested in look in the role of Co in generating large magnetic anisotropy for this materials.</div>
<div> </div>
<div>(i) First i ran a LDA+U calculation with U of 5 eV on Sm, with the following case.inorb file. Everything worked fine.</div>
<div><br>
</div>
<div>1 1 0 nmod, natorb, ipr<br>
PRATT 1.0 BROYD/PRATT, mixing<br>
1 1 3 iatom nlorb, lorb<br>
1 nsic 0..AFM, 1..SIC, 2..HFM<br>
0.367 0.00 U J (Ry) Note: we recommend to use U_eff = U-J and J=0</div>
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<div>(ii) then I included U of 3 eV at Co sites, in the following case.inorb input file. Everything worked fine.</div>
<div>1 6 0 nmod, natorb, ipr<br>
PRATT 1.0 BROYD/PRATT, mixing<br>
1 1 3 iatom nlorb, lorb</div>
<div>2 1 2 iatom nlorb, lorb</div>
<div>3 1 2 iatom nlorb, lorb</div>
<div>4 1 2 iatom nlorb, lorb</div>
<div>5 1 2 iatom nlorb, lorb</div>
<div>6 1 2 iatom nlorb, lorb</div>
<div>1 nsic 0..AFM, 1..SIC, 2..HFM<br>
0.367 0.00 U J (Ry) Note: we recommend to use U_eff = U-J and J=0</div>
<div>0.220 0.00 U J (Ry) Note: we recommend to use U_eff = U-J and J=0</div>
<div>0.220 0.00 U J (Ry) Note: we recommend to use U_eff = U-J and J=0</div>
<div>0.220 0.00 U J (Ry) Note: we recommend to use U_eff = U-J and J=0</div>
<div>0.220 0.00 U J (Ry) Note: we recommend to use U_eff = U-J and J=0</div>
<div>0.220 0.00 U J (Ry) Note: we recommend to use U_eff = U-J and J=0</div>
<div><br>
</div>
<div>(iii) At last I wanted to do a calculation with U just at Co site. I use the following case.inorb input file:</div>
<div><br>
</div>
<div>
<div>1 5 0 nmod, natorb, ipr<br>
PRATT 1.0 BROYD/PRATT, mixing<br>
</div>
<div>2 1 2 iatom nlorb, lorb</div>
<div>3 1 2 iatom nlorb, lorb</div>
<div>4 1 2 iatom nlorb, lorb</div>
<div>5 1 2 iatom nlorb, lorb</div>
<div>6 1 2 iatom nlorb, lorb</div>
<div>1 nsic 0..AFM, 1..SIC, 2..HFM<br>
<div>0.220 0.00 U J (Ry) Note: we recommend to use U_eff = U-J and J=0</div>
<div>0.220 0.00 U J (Ry) Note: we recommend to use U_eff = U-J and J=0</div>
<div>0.220 0.00 U J (Ry) Note: we recommend to use U_eff = U-J and J=0</div>
<div>0.220 0.00 U J (Ry) Note: we recommend to use U_eff = U-J and J=0</div>
<div>0.220 0.00 U J (Ry) Note: we recommend to use U_eff = U-J and J=0</div>
<div><br>
</div>
<div>This run HOWEVER gives an error in case.outputorbup/dn file</div>
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<div> Conflict in atom indexes: iatom 2 ne jatom 1</div>
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<div>This will works if I put U = 0eV at Sm in step (2). But before proceeding I wanted to clarify the following</div>
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<div>(I) Is this expected behavior ?</div>
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<div>(II) If I put a U of 0 eV at Sm, will that mimic a calculation with U only at Co site?</div>
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<div>I can make this work by swapping the atom (putting the Co first) in the structure files, but then I will have to restart the entire run.</div>
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<div>Your suggestions and thoughts are much appreciated.</div>
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<div>Thanks in advance.</div>
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<div>Regards,</div>
<div>David Yang</div>
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