[Wien] problems in AFM calculation

[Peter Blaha]

Do

grep :MMI004 case.scf
grep :MMI005 case.scf

How were the moments in the first scf iteration ?

Was it AFM at the beginning and then slowly changed to FM ?

If yes, maybe you try with a larger/different starting moment in case.inst
or it may mean that AFM is not so stable, or try runafm.

If no, then your initialization with flipped moments was not correct.
Check again case.inst, run  x lstart and  x dstart -up/dn

明文美 schrieb:
> Dear Wien2k users,
>        I have a very confusing a problem. I want to do a AFM calculation 
> of LaOCrAs, and also I inverse the spin up and spin down.
> in LaOCrAs.inst. But the converged result shows that the magnetic 
> moments in the two Cr atoms are spin polarized in the parallel direction,
> rather than in anti-parallel direction(see below), which is totally 
> equivlent to a FM calculation. The similar problems also occured when I 
> try to calculate LaOMnAs, LaOFeAs, etc.The AFM calculations are just 
> carried out by commanding runsp_lapw after I filps the two Cr atoms spins
> and set magnetic moments of non-magnetic atoms to be zero. Did I make 
> some mistakes in these AFM calculation
>     
>       Any suggestion will be greatly appreciated !
>  
> Ming Wenmei 
> #########################################################################################
>         magnetic moments of all atom in MT spheres
> :MMI001: MAGNETIC MOMENT IN SPHERE   1    =   -0.01026
> :MMI002: MAGNETIC MOMENT IN SPHERE   2    =   -0.00031
> :MMI003: MAGNETIC MOMENT IN SPHERE   3    =   -0.00032
> :MMI004: MAGNETIC MOMENT IN SPHERE   4    =    1.94370 ++++++ Cr1
> :MMI005: MAGNETIC MOMENT IN SPHERE   5    =    1.95533 ++++++ Cr2
> :MMI006: MAGNETIC MOMENT IN SPHERE   6    =   -0.07087

-- 

                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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