<PRE>TOT/SRF in "V20<SPAN style="mso-spacerun: yes"> </SPAN>TOT/SRF=<SPAN style="mso-spacerun: yes"> </SPAN>-14.00560<SPAN style="mso-spacerun: yes"> </SPAN>-0.02310" for :EFG001 means the calculated contributions to V20 are -14.00560 and -0.02310 over the sphere number 1 and over its surface (SRF) taking boundary of the sphere into account. Please notice that TOT>>SRF.<?xml:namespace prefix = o ns = "urn:schemas-microsoft-com:office:office" /><o:p></o:p></PRE><PRE>Your,<o:p></o:p></PRE><PRE>Saeid.<o:p></o:p></PRE><BR><B><I>Alessandro Mirone <mirone@esrf.fr></I></B> wrote: <BLOCKQUOTE class=replbq style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid">Dear All,<BR><BR>what is the correct interpretation for the SRF component ( given in <BR>10**21 V /m**2 ) that one gets from lapw0?<BR><BR>Is it exact to say that it is the contribution from charges external, for<BR>a given atom, to its own mt sphere? (
interstitial + other atoms spheres? <BR>+ other ions )<BR>Regards<BR>Alessandro Mirone<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><BR><BR><BR>Sincerely yours,<br>S. Jalali.<br>/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/<br>Saeid Jalali Asadabadi,<br>Department of Physics, Faculty of Science,<br>University of Isfahan (UI), Hezar Gerib Avenue,<br>81744 Isfahan, Iran.<br>Phones:<br>Dep. of Phys. :+98-0311-793 2435<br>Office :+98-0311-793 2430<br>Fax No. :+98-0311-793 2409<br>E-mail :s_jalali_a@yahoo.com<br>www :http://www.ui.ac.ir<br>/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/<p>
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