[Pw_forum] How to calculate the Mulliken Charges of a relaxed structure

[Stefano Baroni]

Dear Vega Lew: did you know that QE comes with some documentation?  
Ever thought to take a glance at it before posting a question here? If  
anything else fails, try to google, e.g. "mulliken, site: pwscf.org"  
and/or to search the archive of this mailing list Also consider that  
learning is a slow and steep process that requires efforts and  
dedication. Haste does not help much here. Best wishes. SB

On Jul 16, 2008, at 6:39 AM, vega lew wrote:

> Dear all,
>
> Now, I have relaxed a structure. After calculation fininshed, there  
> was a dictionary named
> prefix.save createde by pw.x. I think the Mulliken Charges of atoms  
> in the system were stored in it.
> Could you tell me how to extract the Mulliken Charges information  
> from it? using pp.x?
>
> best wishes,
>
> vega
>
> Vega Lew
> PH.D Candidate in Chemical Engineering
> State Key Laboratory of Materials-oriented Chemical Engineering
> College of Chemistry and Chemical Engineering
> Nanjing University of Technology, 210009, Nanjing, Jiangsu, China
> Discover the new Windows Vista Learn more!  
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