<DIV>hi, Dear Pro.Blaha,</DIV>
<DIV>I really hated to choose such small sphere, but I had to because I was calculating the total energy of O2.in addition, by the instruction (DFT and ... written by S.Cottenier) it seems that a better way to select a suitable value of RKMAX before the calculation for the purpose for saving time.actually I did not change the case.in2, and I just changed the Gmax to 15 to match the outcome of case.outputd.</DIV>
<DIV> </DIV>
<DIV>Rubbi</DIV>
<DIV><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">> :GMA : POTENTIAL AND CHARGE CUT-OFF 15.00 Ry**.5<BR>> Energy to separate semicore and valencestates:<BR>> -1.00454.<BR>><BR>> my question: if RMT = 1.1 and RKMAX = 8, then the<BR>> potential cutoff should be 52.89 Ry, why here show<BR>> 15.00**.5?<BR><BR>Because you changed the input in case.in2 to this value.<BR><BR>If you do not know the meaning and impact of certain input parameters, please<BR>stay with the defaults!!!!<BR>Why would you run your case with RKMAX=8 ??? With such small spheres it<BR>will be expensive anyway.<BR>The potential cutoff should always be larger than the minimum value required<BR>by twice the basisset.<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</BLOCKQUOTE><p><hr SIZE=1>
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