[Pw_forum] Partial Charge on atoms

Giuseppe Mattioli giuseppe.mattioli at ism.cnr.it
Mon Jan 13 18:43:07 CET 2014


Dear User
Please sign always your posts to this forum with name and scientific  
affiliation.
Not sure, anyway, that you can assign partial charges to atoms in QE  
as you can do in empirical molecular dynamics codes.
HTH

Giuseppe

Giuseppe Mattioli
ISM-CNR
Italy

Quoting N S <ns2665 at yahoo.com>:

> Dear all
> I want to put different partial charge to all atoms in scf and  
> phonon calculations. Can anybody tell me how I can do it in Quantum  
> espresso?
> scincerely yours.


-- 
********************************************************
- 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>




More information about the users mailing list