[Pw_forum] Lowdin Charges

[Sakhrawi Taoufek]

i ama asking about charge transfer analysis, Lowdin charge take in acount the population in orbital (if i am wrong correct me) and they are only valence electrons, compared with Bader analysis in wich we can analyse all electron (core and valence) and we can say that there ischarge transfer from metal to the substrate or vice versa, is it the same with Lowdin charge when we calculate the total electronic population in the fre metal and the total electronic population in the surface.


________________________________
 De : Giuseppe Mattioli <giuseppe.mattioli at ism.cnr.it>
À : PWSCF Forum <pw_forum at pwscf.org> 
Envoyé le : Mardi 4 juin 2013 18h31
Objet : Re: [Pw_forum] Lowdin Charges
 


> i mean the unit of total charge,

They are valence electrons, of course; what else...? They are  
partitioned in agreement with the Lowdin method, and are generally  
neither integer values, nor too meaningful (in terms of physical  
insight) values. Nevertheless, you may trust in trends: you change  
something and see how the Lowdin partition reacts to such changes...

HTH

Giuseppe

Quoting Sakhrawi Taoufek <tsakhrawi at yahoo.com>:

> 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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-- 
********************************************************
- Article premier - Les hommes naissent et demeurent
libres et ègaux en droits. Les distinctions sociales
ne peuvent être fondèes que sur l'utilitè commune
- Article 2 - Le but de toute association politique
est la conservation des droits naturels et
imprescriptibles de l'homme. Ces droits sont la libertè,
la propriètè, la sùretè et la rèsistance à l'oppression.
********************************************************

    Giuseppe Mattioli
    CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
    v. Salaria Km 29,300 - C.P. 10
    I 00015 - Monterotondo Stazione (RM)
    Tel + 39 06 90672836 - Fax +39 06 90672316
    E-mail: <giuseppe.mattioli at ism.cnr.it>

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