<DIV>
<DIV>Dear Prof. Peter Blaha,<BR><BR>Thanks for your kind considrations. is content of GaN.rho_onedim r ( first column) and respective potential (second column)?</DIV>
<DIV>for V0, I integrate content of GaN.rho_onedim, but the result isn't consistent. what is your idea about my problem? which part of my calculation is wrong?</DIV>
<DIV><BR>Best regards</DIV>
<DIV> </DIV>
<DIV><STRONG><EM>Peter Blaha <pblaha@theochem.tuwien.ac.at></EM></STRONG> wrote:
<BLOCKQUOTE class=replbq style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid">> The purpose of my calculations is to get quantity “mean inner potential of GaN”. So I need coulomb potential, I calculate it by running ‘x lapw0’. And I need ‘r’ for each coulomb potential, so I edit the file ‘lapw5.def’ and replace ‘GaN.clmval’ by ‘GaN.vcoul’ also change ‘npy’ in ‘GaN.in5c’ to “1”. But I couldn't find ‘r’ for each coulomb potential. I can’t understand what ‘L’ and ‘M’ means in ‘GaN.vcoul’. <BR><BR>Your email is a little scrambled and I'm not able to read it completely.<BR><BR>Anyway:<BR><BR>change in case.in0 NR2V to R2V<BR>x lapw0<BR>x lapw5 -c -d<BR>edit lapw5.def and replace clmval with vcoul<BR>lapw5c lapw5.def<BR><BR>If you set npy=1 in case.in5c than you should obtain a file case.rho_onedim<BR>which contains r (distance from origin of plot) vs. V-coul and can be<BR>plotted by gnuplot or other xy-plotting programs (but not in w2web
!).<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>Wien mailing list<BR>Wien@zeus.theochem.tuwien.ac.at<BR>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<BR></BLOCKQUOTE></DIV></DIV><p>
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