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

vega lew vegalew at hotmail.com
Wed Jul 16 06:39:46 CEST 2008


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
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