thanks a lot Sir, for good discussion Thanks Altaf On Mon, Apr 3, 2017 at 1:07 PM, Giuseppe Mattioli < [email protected]> 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 > > ******************************************************** > - Article premier - Les hommes naissent et demeurent > libres et égaux en droits. Les distinctions sociales > ne peuvent être fondées que sur l'utilité commune > - Article 2 - Le but de toute association politique > est la conservation des droits naturels et > imprescriptibles de l'homme. Ces droits sont la liberté, > la propriété, la sûreté et la résistance à l'oppression. > ******************************************************** > > Giuseppe Mattioli > CNR - ISTITUTO DI STRUTTURA DELLA MATERIA > v. Salaria Km 29,300 - C.P. 10 > I 00015 - Monterotondo Stazione (RM), Italy > Tel + 39 06 90672342 - Fax +39 06 90672316 > E-mail: <[email protected]> > http://www.ism.cnr.it/en/staff/giuseppe-mattioli/ > ResearcherID: F-6308-2012 > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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