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

[Laurence Marks]

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
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>
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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