<div>Dear stefaan,</div> <div> </div> <div>Thanks a lot. Really it will reduce my calculation time.</div> <div> </div> <div>Regards,</div> <div>santhy jaiker<BR><BR><B><I>Stefaan Cottenier <Stefaan.Cottenier@fys.kuleuven.be></I></B> wrote:</div> <BLOCKQUOTE class=replbq style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid"><BR>> To minimizing atomic position and lattice constants, shall i do <BR>> the SCF calculation with varying volume and c/a ratio, to find the <BR>> minimum energy structure. Then, do the mini calculation for that <BR>> particular structure instead of doing mini calculation for all the <BR>> structure. is it correct?<BR><BR>This depends on the accuracy you need/want. Although in principle you <BR>indeed need to use mini at every volume / c/a step, in practice it is <BR>often sufficient to use mini first for a good guess of volume and c/a, <BR>then optimize volume and c/a (might require
several iterations as <BR>well) without mini, and then use mini again for the final result. If <BR>this second mini does not modify the positions too much, then you're <BR>safe.<BR><BR>Stefaan<BR><BR><BR>Disclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm<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><p>Regards,</p><p>Santhy Jaiker<br style="COLOR:rgb(191,95,0);"><span style="COLOR:rgb(185,185,185);">**********************************************</span><br style="COLOR:rgb(185,185,185);"><span style="COLOR:rgb(185,185,185);">A truly happy person is one</span><br style="COLOR:rgb(185,185,185);"><span style="COLOR:rgb(185,185,185);">who can enjoy the scenery on a detour</span><br style="COLOR:rgb(185,185,185);"><span style="COLOR:rgb(185,185,185);">**********************************************</span><br></p><p> 
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