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atom projected magnetic moment
Posted: Wed Jul 05, 2006 10:26 pm
by mhyman
Hi. I am wondering if it is possible to obtain the atom projected magnetic moments for a spin polarized calculation. Any help is greatly appreciated. Thanks -Matt
atom projected magnetic moment
Posted: Thu Jul 06, 2006 5:53 am
by Veronika
In a spin polarized calculation the magnetic moment of each atom is written in the OUTCAR file (search for magnetization (x) )- of course it depends on the setting of RWIGS ...
atom projected magnetic moment
Posted: Thu Jul 06, 2006 5:10 pm
by mhyman
I'm not seeing the individual magnetic moments. I guess I'm missing something. I just see the overall magnetic moment.
atom projected magnetic moment
Posted: Tue Jul 11, 2006 8:47 am
by admin
you have to set LORBIT (please have a look into the online handbook for the choice which is most appropriate for you).
the local moments and partial charges are then given in OUTCAR.
please mind that
1) all 'local' quantities are obtained by integration over the volume defined by a sphere with r=RWIGS, centered at the respective atom
2) all local quantities are NOT symmetrized again at the end of a VASP run