atom projected magnetic moment
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mhyman
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atom projected magnetic moment
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
Last edited by mhyman on Wed Jul 05, 2006 10:26 pm, edited 1 time in total.
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Veronika
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atom projected magnetic moment
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 ...
Last edited by Veronika on Thu Jul 06, 2006 5:53 am, edited 1 time in total.
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mhyman
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atom projected magnetic moment
I'm not seeing the individual magnetic moments. I guess I'm missing something. I just see the overall magnetic moment.
Last edited by mhyman on Thu Jul 06, 2006 5:10 pm, edited 1 time in total.
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admin
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atom projected magnetic moment
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
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
Last edited by admin on Tue Jul 11, 2006 8:47 am, edited 1 time in total.