> I could find “:CHA : TOTAL CHARGE INSIDE UNIT CELL” in SCF file. But > the total is not equal to the real total valence charges. > > How can I find the other part charge states? > 1) take multiplicity into account, and 2) add the interstitial charge (:CTO) Stefaan Disclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm