[Wien] ENE and DIS oscillations in case of NM case

[Dr. K. C. Bhamu]

Dear Wien2k Users,

For a A3B2C9 type system, I am running AFM, FM and NM cases with TEMPS
0.0018. TEMPS is always recommended with MSR1a for complex case by Prof.
Marks.

In literature, AFM structure is reported in the ground state while authors
reported NM case to save computational cost.

I am curious to see the stable phase among all three types with Wien2k and
running all three cases (AFM, FM and NM) and have some queries for the same:

1. How the calculations may affect the :ENE or properties if we create
case.inst file after initialization? In my case I see AFM and FM are
looking exactly same with no difference.  What I did is:  init_lapw -b
followed by instgen -ask for AFM and instgen for FM (instgen -nm for NM).
does dstart make any trouble if I create these files after initialization?

 Should I keep case.instgen file before initialization of can create after
initialization?

2. AFM and FM are conversing withing ~110 scf cycles at -6% reduction and
~20 scf cycles for -4% reduction and so on but my NM calculations (instgen
-nm with runsp_c_lapw and MSR1a) are going on even after ~250 scf cycles
and still I do not see any hope for convergence as the ENE and DIS are
oscillating.

Should I reduce mixing factor or I have to worry for something elese?
I reduced rmt 5% and then fixed the rmt of heavies element "Cs" to 2.35 to
avoid any warnings of QTLB errors.



Regards
Bhamu
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