<DIV>Dear Peter Blaha,</DIV>
<DIV> </DIV>
<DIV>I need the charges inside the spheres. Should i look at the CHAxx parameters in the scf file?</DIV>
<DIV> </DIV>
<DIV>Thank you very much,</DIV>
<DIV>Ali.<BR><BR><B><I>Peter Blaha <pblaha@zeus.theochem.tuwien.ac.at></I></B> wrote:</DIV>
<BLOCKQUOTE class=replbq style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid">What do you mean by effective charges ?<BR><BR>When you mean "Born effective charges", this is not implemented.<BR><BR>When you just mean the charge of an atom: this is model dependend.<BR>You may look at the charges inside spheres (scf file), but note: these are <BR>NOT atomic charges, as a large fraction of charge is in the interstital <BR>and cannot be given to any atom.<BR>Alternatively, you can calculate "Bader" charges, which is at least a <BR>well defined quantity. The aim program can do this.<BR><BR>> <BR>> My question is in which output files I can find the values of the effective charges for different atoms.<BR>> <BR>> <BR>> <BR>> Thank you,<BR>> <BR>> Ali.<BR>> <BR>> <BR>> <BR>> <BR>> <BR>> ---------------------------------<BR>> Do you Yahoo!?<BR>> Yahoo! Small Business - Try our new resources site!
<BR><BR><BR>P.Blaha<BR>--------------------------------------------------------------------------<BR>Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<BR>Phone: +43-1-58801-15671 FAX: +43-1-58801-15698<BR>Email: blaha@theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/<BR>--------------------------------------------------------------------------<BR><BR>_______________________________________________<BR>Wien mailing list<BR>Wien@zeus.theochem.tuwien.ac.at<BR>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<BR></BLOCKQUOTE><p>
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