[Wien] MSR1a in case.inm but getting PRATT mixing
Kortan, Victoria R
victoria-povilus at uiowa.edu
Mon Oct 20 00:48:29 CEST 2014
Yes, there is a case.inM file. Here are the first couple lines if you wanted to see them. (I did fix the position of a few atoms at the corners of the supercell)
PORT 2.00 0.35 # PORT/NEWT; tolf, Initial Trust Radius
1.0 1.0 1.0 1.0 #Atom 1 Generated by pairhess
0.0 0.0 0.0 1.0 #Atom 2 Generated by pairhess
1.0 1.0 1.0 1.0 #Atom 3 Generated by pairhess
1.0 1.0 1.0 1.0 #Atom 4 Generated by pairhess
1.0 1.0 1.0 1.0 #Atom 5 Generated by pairhess
1.0 1.0 1.0 1.0 #Atom 6 Generated by pairhess
________________________________
From: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] on behalf of Oliver Albertini [ora at georgetown.edu]
Sent: Friday, October 17, 2014 6:21 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] MSR1a in case.inm but getting PRATT mixing
Is there a case.inM?
On Oct 17, 2014 7:05 AM, "Laurence Marks" <L-marks at northwestern.edu<mailto:L-marks at northwestern.edu>> wrote:
Sorry Peter, but if every cycle is a PRATT step with 0.035 something is wrong. One way this can occur is if the mixer thinks there was no vorb in the previous cycle but there is one now (or the opposite). Then a failsafe Pratt step is used.
I am not certain that a clean user message is printed out, particularly with a older version. There might be something in case.scfm or case.outputm. If nothing is apparent please send me those files and I can probably work it out.
case.inorb has nothing to do with the mixer (and is ok).
Ceckout in more detail what case.scfm says about mixing, but when your
positions change, FRMS gets smaller and finally the forces are close to
zero and the :ENE is lower than in the unrelaxed case, it should be fine.
On 10/17/2014 02:43 AM, Kortan, Victoria R wrote:
> Thank you very much for the replies.
>
> 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:
> ":MIX : PRATT REGULARIZATION: 2.50E-04 GREED: 0.035"
> 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).
>
> 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?
>
> Thanks,
> ~Victoria
>
>
> (single Er, atom #65, in Si64 supercell)
> -------------------- case.inorb --------------------
> 1 1 0 nmod, natorb, ipr
> PRATT 1.0 BROYD/PRATT, mixing
> 65 1 3 iatom nlorb, lorb
> 1 nsic 0..AFM, 1..SIC, 2..HFM
> 0.63 0.00 U J (Ry) Note: we recommend to use U_eff = U-J
> and J=0
> ------------------------------------------------------
>
> ------------------------------------------------------------------------
> *From:* wien-bounces at zeus.theochem.tuwien.ac.at<mailto:wien-bounces at zeus.theochem.tuwien.ac.at>
> [wien-bounces at zeus.theochem.tuwien.ac.at<mailto:wien-bounces at zeus.theochem.tuwien.ac.at>] on behalf of Laurence Marks
> [L-marks at northwestern.edu<mailto:L-marks at northwestern.edu>]
> *Sent:* Wednesday, October 15, 2014 6:28 PM
> *To:* A Mailing list for WIEN2k users
> *Subject:* Re: [Wien] MSR1a in case.inm but getting PRATT mixing
>
> 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.)
>
> There are four ways this might happen (maybe)
> a) You have old *bro* files around. Try deleting them.
> b) Something is wrong with your inorb so your U is not working right.
> 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
> d) Something else.
>
> 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.
>
> ___________________________
> Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> www.numis.northwestern.edu<http://www.numis.northwestern.edu> <http://www.numis.northwestern.edu>
> MURI4D.numis.northwestern.edu<http://MURI4D.numis.northwestern.edu> <http://MURI4D.numis.northwestern.edu>
> Co-Editor, Acta Cryst A
> "Research is to see what everybody else has seen, and to think what
> nobody else has thought"
> Albert Szent-Gyorgi
>
> On Oct 15, 2014 6:01 PM, "Kortan, Victoria R"
> <victoria-povilus at uiowa.edu<mailto:victoria-povilus at uiowa.edu> <mailto:victoria-povilus at uiowa.edu<mailto:victoria-povilus at uiowa.edu>>> wrote:
>
> Dear Wien Users,
>
> 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)):
> "runsp_lapw -orb -cc 0.1 -ec 0.25 -fc 20 -p"
> 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).
>
> 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:
> ":MIX : PRATT REGULARIZATION: 2.50E-04 GREED: 0.035"
> instead of what is listed in the mixer ReadMe, ie ":MIX : MSR1a
> REGULARIZATION...."
>
> I'm not sure why I'm not using MSR1a in this case, maybe I'm missing
> something obvious?
> Thanks in advance for any help/hints/advice/insight,
> ~Victoria
>
>
>
>
>
>
>
>
>
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--
P.Blaha
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