Dear Altaf
scf.out shows a fast on-the-fly estimate of atomic magnetization. It is not
very accurate and its purpose is to check that your system is approximately
converging to the desired/expected magnetic state. pdos.out contains the Lowdin
partitioning of (valence) charge density projected on the
pseudopotential atomic wavefunctions, instead. It is reliable in the limit of
reliability of Lowdin charges.
HTH
Giuseppe
On Monday, April 03, 2017 11:37:02 AM Altaf Ur Rahman wrote:
> Dear Experts
> I have 64 atom super cell of an a and b atom. I doped 4*4*1 supercell with
> N atom then *scf.out* shows that local magnetic moment of *N-atom as
> MM=2.51* but when i calculated* pdos.out* it shows MM of *N atom as MM=2.79
> *so my question as which one is reliable?
>
> Thanks in advance
>
> Altaf Ur Rahman
> PhD Student
> Department of Physics
> Quaid-i-Azam University Islamabad Pakistan
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