[Pw_forum] Charge accumulation and depletion

[Giuseppe Mattioli]

Dear mahmoudASU

First of all sign always your posts to this Forum with name and affiliation, please.

There are many ways to calculate charge displacements (Deltarho plots, atomic charge calculations, ...), but their best usage depends on the kind of 
charge displacement occurring in your system (molecule-surface interaction, charge transfer affecting dopants or defects in a semiconductor matrix, 
...). Impossible to say more without knowing more...

HTH

Giuseppe  

On Wednesday, October 21, 2015 11:42:37 PM Jaret Qi wrote:
> Hello QE users,Is there a way to calculate Charge accumulation and depletion in quantum espresso, if so then how?
> -mahmoudASU

********************************************************
- 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), Italy    
   Tel + 39 06 90672836 - Fax +39 06 90672316    
   E-mail: <giuseppe.mattioli at ism.cnr.it>
   http://www.ism.cnr.it/english/staff/mattiolig
   ResearcherID: F-6308-2012