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<div style="direction: ltr;font-family: Tahoma;color: #000000;font-size: 10pt;">Thank you very much for the replies.
<br>
<br>
I have deleted the *bro* files and moved the case.scf to case.scf_old, and I still get the same result ie all 18 cycles still print:<br>
":MIX : PRATT REGULARIZATION: 2.50E-04 GREED: 0.035"<br>
Maybe there is something wrong with my case.inorb file (I'll add the text to the bottom of the e-mail, just in case the error is there).<br>
<br>
But, as has been pointed out, since :FRMS is being printed in case.scf MSR1a must be in use - so is it safe to assume this is sort of a moot point?<br>
<br>
Thanks,<br>
~Victoria<br>
<br>
<br>
(single Er, atom #65, in Si64 supercell)<br>
-------------------- case.inorb --------------------<br>
1 1 0 nmod, natorb, ipr<br>
PRATT 1.0 BROYD/PRATT, mixing<br>
65 1 3 iatom nlorb, lorb<br>
1 nsic 0..AFM, 1..SIC, 2..HFM<br>
0.63 0.00 U J (Ry) Note: we recommend to use U_eff = U-J and J=0<br>
------------------------------------------------------<br>
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<div style="direction: ltr;" id="divRpF819764"><font face="Tahoma" size="2" color="#000000"><b>From:</b> wien-bounces@zeus.theochem.tuwien.ac.at [wien-bounces@zeus.theochem.tuwien.ac.at] on behalf of Laurence Marks [L-marks@northwestern.edu]<br>
<b>Sent:</b> Wednesday, October 15, 2014 6:28 PM<br>
<b>To:</b> A Mailing list for WIEN2k users<br>
<b>Subject:</b> Re: [Wien] MSR1a in case.inm but getting PRATT mixing<br>
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<p dir="ltr">First, MSR1a is a bit better in version 13, so updating would help. (13 & 14 are about the same, the next one should be better, fingers crossed.)</p>
<p dir="ltr">There are four ways this might happen (maybe)<br>
a) You have old *bro* files around. Try deleting them.<br>
b) Something is wrong with your inorb so your U is not working right.<br>
c) Your case.scf file has some strange characters in it from an MPI problem or OS crash. Do mv case.scf case.scf_old<br>
d) Something else.</p>
<p dir="ltr">The mixer thinks there is something inconsistent between the previous history files and the current cycle, so is reverting to a failsafe Pratt. If none of the above work please send case.scf to my private email.</p>
<p dir="ltr">___________________________<br>
Professor Laurence Marks<br>
Department of Materials Science and Engineering<br>
Northwestern University<br>
<a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a><br>
<a href="http://MURI4D.numis.northwestern.edu" target="_blank">MURI4D.numis.northwestern.edu</a><br>
Co-Editor, Acta Cryst A<br>
"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>
Albert Szent-Gyorgi</p>
<div class="gmail_quote">On Oct 15, 2014 6:01 PM, "Kortan, Victoria R" <<a href="mailto:victoria-povilus@uiowa.edu" target="_blank">victoria-povilus@uiowa.edu</a>> wrote:<br type="attribution">
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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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