magnatization
Posted: Sun Dec 16, 2007 5:51 am
In the OSCAR output from a spin-density calculation a number is
given titled mag= ..., thus
5 F= -.30124170E+03 E0= -.30123533E+03 d E =-.154285E-05 mag =0.103053E+01
No where in the VASP write up do I find what units these are. Is this Bohr magnetons, or just the net z-component of the total electon spins in the simulation
cell defined in POSCAR? For example, if I am doing a SDFT calculation for a
vacancy in a cell containing N atoms, the vacancy represents a defect of say
3 electrons, then the magnetization maximum would be 3 up-spins. What units
would VASP report this in under mag=...?
given titled mag= ..., thus
5 F= -.30124170E+03 E0= -.30123533E+03 d E =-.154285E-05 mag =0.103053E+01
No where in the VASP write up do I find what units these are. Is this Bohr magnetons, or just the net z-component of the total electon spins in the simulation
cell defined in POSCAR? For example, if I am doing a SDFT calculation for a
vacancy in a cell containing N atoms, the vacancy represents a defect of say
3 electrons, then the magnetization maximum would be 3 up-spins. What units
would VASP report this in under mag=...?