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<p dir="ltr" style="text-align: left;">The problem may also be due that the calculation tries to escape from a local minimum (in the electronic configurations space) but cannot, or switches between two electronic configurations.</p>
<p dir="ltr" style="text-align: left;">Maybe it can help to do a calculation with -orbc (the case.vorbup/dn files are kept fixed):</p>
<p dir="ltr" style="text-align: left;">1) copy the attached dmat files in your directory (they were obtained from a converged NM calculation with RMT=2.2 bohr)</p>
<p dir="ltr" style="text-align: left;">2) execute "x orb -up" and "x orb -dn" to generate case.vorbup/dn</p>
<p dir="ltr" style="text-align: left;">3) runsp_lapw -orbc ...</p>
<p dir="ltr" style="text-align: left;">4) save_lapw ...</p>
<p dir="ltr" style="text-align: left;">5) runsp_lapw -orb<br>
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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 delamora <delamora@unam.mx><br>
<b>Sent:</b> Wednesday, January 29, 2020 5:26 PM<br>
<b>To:</b> A Mailing list for WIEN2k users<br>
<b>Subject:</b> [Wien] Ce does not converge</font>
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Dear WIEN2k community;</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
I tried to make a spin polarized calculation the Ce metal;</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
FCC a=b=c=5.16A with a U=5eV</div>
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and also an antiferromagnetic calculation</div>
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a=b=c/sqrt(2), c=5.16A</div>
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Ce up; 0,0,0</div>
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Ce dn; 1/2, 1/2, 1/2</div>
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and they did not converge with cc=0.001</div>
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for the ferromagnetic calculation I did 140 iterations with RxK=7 and #K=10,000</div>
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<span>:ENERGY convergence: 0 0 .0000693950000000<br>
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<div>:ENERGY convergence: 0 0 .0001091800000000<br>
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<div>:ENERGY convergence: 0 0 .0002001000000000<br>
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<span>:DIS : CHARGE DISTANCE ( 0.0377909 for atom 1 spin 1) 0.0820411<br>
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<div>:DIS : CHARGE DISTANCE ( 0.0301614 for atom 1 spin 1) 0.0685493<br>
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<div>:DIS : CHARGE DISTANCE ( 0.0278653 for atom 1 spin 1) 0.0641289<br>
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<br>
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for the antiferromagnetic calculation I had RxK=7 and #K=1,000 and I did 63 iterations<br>
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I find confusing that a simple calculation for a lanthanide element does not converge.</div>
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Pablo<br>
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