[Pw_forum] one Question

[Altaf Ur Rahman]

thanks a lot Sir, for good discussion
Thanks
Altaf

On Mon, Apr 3, 2017 at 1:07 PM, Giuseppe Mattioli <
giuseppe.mattioli at ism.cnr.it> wrote:

>
> 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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>    Giuseppe Mattioli
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