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

[Kortan, Victoria R]

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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