[Wien] MSR1a in case.inm but getting PRATT mixing

Oliver Albertini ora at georgetown.edu
Fri Oct 17 13:21:07 CEST 2014 

Is there a case.inM?
On Oct 17, 2014 7:05 AM, "Laurence Marks" <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
> > [wien-bounces at zeus.theochem.tuwien.ac.at] on behalf of Laurence Marks
> > [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>
> > 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>> 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
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
> --------------------------------------------------------------------------
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