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

[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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