On 01.06.2018 16:17, Peter Blaha wrote:
> A bit strange, but it seems it can happen for certain cases.
Yes, I agree.
> b) Therefore my expectations are that this is due to a different
> compiler ?? and in the older version all variables were initialized to
> zero, while they are not with the new
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 real
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 c
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