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

[Peter Blaha]

As soon as you are having  a   :FRMS label, you are runnin with MSR1a,
otherwise this label does not appear.

When you restart (without *broyd* files),, there will always be one or two PRATT steps
(without a "history" all you can do is mixing old+new density with some mixing fraction).


Am 16.10.2014 01:01, schrieb Kortan, Victoria R:
> 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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-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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