[Pw_forum] Lowdin Charges

[Sakhrawi Taoufek]

i am sorry, i mean the unit of total charge, i am traying to do charge transfer with lowdin charge diference  in the interface metal/oxyde.
i run projwfc.x for free metal and projwfc.x for the interface then the difference in the total charge.



________________________________
 De : Giuseppe Mattioli <giuseppe.mattioli at ism.cnr.it>
À : PWSCF Forum <pw_forum at pwscf.org> 
Envoyé le : Mardi 4 juin 2013 13h55
Objet : Re: [Pw_forum] Lowdin Charges
 


Dear Sakhraoui Taoufik

And... what are you asking...? :-)

Giuseppe


Giuseppe mattioli
ISM-CNR
Italy

Quoting Sakhrawi Taoufek <tsakhrawi at yahoo.com>:

> Dear all,
>
> it seems naaive but i am really asking about Lowdin charge  
> calculated with pdos.
> =======================================================
>
> Lowdin Charges:
>
>      Atom #   1: total charge =   7.2206, s =  0.4905, p =  0.0000,  
> d =  6.7302,
>                  spin up      =   5.1646, s =  0.2575, p =  0.0000,  
> d =  4.9072,
>                  spin down    =   2.0560, s =  0.2330, p =  0.0000,  
> d =  1.8230,
>                  polarization =   3.1086, s =  0.0245, p =  0.0000,  
> d =  3.0841,
>
> =======================================================
> thanks
> ====================
> Sakhraoui Taoufik
> Phd student, LMCN
> Monastir,
>  Tunisia
> ====================


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