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<div style="direction:ltr; font-family:Tahoma; color:#000000; font-size:10pt">Dear Wien Users,<br>
<br>
I am running WIEN2k_12.1 and attempting to calculate the total energy of an Er atom at an interstitial position in a 2x2x2 Si supercell with relaxed atomic positions. This is an LDA+U(for the f orbitals of the Er) spin polarized calculation. I have run (as
suggested in the mixer ReadMe (VER5.3)):<br>
"runsp_lapw -orb -cc 0.1 -ec 0.25 -fc 20 -p"<br>
with a 1x1x1 k-mesh and RKMAX = 7 (just to get a feel for the calculation) and it looks like the calculation is headed in the correct direction (FRMS decreasing, DIS decreasing).<br>
<br>
I would like to use the MSR1a mixing method, but am having trouble making that happen. I have changed MSR1 to MSR1a in case.inm, but when I do "grep :MIX case.scf" I get lines like:<br>
":MIX : PRATT REGULARIZATION: 2.50E-04 GREED: 0.035"<br>
instead of what is listed in the mixer ReadMe, ie ":MIX : MSR1a REGULARIZATION...."<br>
<br>
I'm not sure why I'm not using MSR1a in this case, maybe I'm missing something obvious?<br>
Thanks in advance for any help/hints/advice/insight,<br>
~Victoria<br>
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