[Wien] How to do a spin polarized calculation from a non spin spolarized calculation ?

[Peter Blaha]

I don't know from where you have this recipe, but it does not work. From 
a non-spinpolarized calc. you cannot go to a spin-polarized solution.

For difficult spin-polarized calculations you may need more than the 40 
default iterations. Continue and specify more iterations (-i 80 or more).

Sometimes, if the mixer really gets confused, it might be necessary to 
trick it. If the solutions oscillate, do 1-2 PRATT cycles (rm *.broy*) 
or try MSEC3 instead of MSR1.

Most of the time, a better k-mesh (more points) and/or Temperature 
broadening (TEMP/S with max 0.010) may help. But don't forget at the end 
to reduce the broadening again (0.002 ~ Room temperature)

If you want to "help" mixer to reach convergence in a really difficult 
situation (and come out of a unclear situation) you could use the FSM 
method.  Suppose you do a supercell of 200 Fe atoms (this would probably 
be a "difficult" system), you can estimate the total spin as 200*2.2 and 
do a    runfsm -m 440.


Am 18.11.2019 um 18:02 schrieb Abderrahmane Reggad:
> Hello wien users
> 
> When we encounter a problem of converge in a spin polarized calculation 
> there is a solution which states that we do a non spin polarized 
> calculation which is known with its faster convergence and using the new 
> densities as starting densities for a new spin polarized calculation.
> 
> My question is how to do that ?
> 
> Best regards
> 
> -- 
> Dr. Abderrahmane Reggad
> Engineering Physics Laboratory
> Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, 
> Algeria
> Tel: +213(0)561861963 - Algeria
> 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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