[Pw_forum] one Question

[Giuseppe Mattioli]

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                            
   CNR - ISTITUTO DI STRUTTURA DELLA MATERIA   
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