<div>Dear Marks and wien2k users,</div> <div> </div> <div>To minimizing atomic position and lattice constants, shall i do the SCF calculation with varying volume and c/a ratio, to find the minimum energy structure. Then, do the mini calculation for that particular structure instead of doing mini calculation for all the structure. is it correct?</div> <div> </div> <div>Thanks in advance,</div> <div> </div><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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