Reducing the GREED (aka mixing factor) does little; that it helps is a dft myth for poor coding/models.
Probably nm does not converge because it is bad physics. You have to do instgen, lstart then dstart; doing instgen later does nothing. And, you need to read case.scfm to see what the spins really are. On Sat, Jun 2, 2018, 12:52 Dr. K. C. Bhamu <kcbham...@gmail.com> wrote: > 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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