[Wien] Heusler alloys
Sherif Yehia
wien542002 at yahoo.com
Tue Sep 5 12:53:02 CEST 2006
Dear Wien Users
In Heusler alloys I would like to see if one of the Heusler alloys follow Slater-Pauling curve or not so I need
1-Total magnetic moment Mt
2- total valence charge Zt
3- use Mt= Zt-24 for full Heusler alloys
My question is: we get the magnetic moment in case.scfm
i-Which file of Wien has the Zt?
ii- How can I calculate Zt if It can not be read by Wien.
Thank you for your help
Alessandro Mirone <mirone at esrf.fr> wrote:
I try to answer myself :
is it because the output of lapw0 is conjugated ?
DO j=1,nkk
WRITE(itapn,2071) (kzz(jx,j),jx=1,3), CONJG(cvalue(j))
ENDDO
this would explain also why in setwar taup is conjugated too.
This makes things coherent althought it is not yet clear to me why potk
in lapw1 is the conjugated of potk in lapw0, may be historical reasons.
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