<html><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:13px"><div id="yiv2768247808"><div id="yui_3_16_0_1_1432218848554_26030"><div style="color: rgb(0, 0, 0); font-size: 13px; background-color: rgb(255, 255, 255);" id="yui_3_16_0_1_1432218848554_26029"><div id="yiv2768247808yui_3_16_0_1_1432218848554_14367" dir="ltr" style="font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif;"><span style="font-family:'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" class="yiv2768247808" id="yui_3_16_0_1_1432218848554_26113">Hello Dear Peter Blaha</span></div><div id="yiv2768247808yui_3_16_0_1_1432218848554_14367" dir="ltr" style="font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif;"><span style="font-family:'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" class="yiv2768247808" id="yui_3_16_0_1_1432218848554_26157">I am running on WIEN2k_13.01 version </span></div><div id="yiv2768247808yui_3_16_0_1_1432218848554_14367" dir="ltr"><font face="Helvetica Neue, Segoe UI, Helvetica, Arial, Lucida Grande, sans-serif" id="yui_3_16_0_1_1432218848554_26257">The purpose of my calculation is to do structure relaxation of LiFePO4 with Li displacement.</font></div><div id="yiv2768247808yui_3_16_0_1_1432218848554_14367" dir="ltr">I have done SCF calculation for my structure and now i would like to do geometry minimization with "mini_position"</div><div id="yiv2768247808yui_3_16_0_1_1432218848554_14367" dir="ltr"> but i can not constrain Li atom. Certainly i edited case.inM file (DELTA=0 for Li) and then i removed case.tmpM file but when i run calculation it results some displacement for Li atom. Is it any bug or did i something wrong?</div><div id="yiv2768247808yui_3_16_0_1_1432218848554_14367" dir="ltr">when i run calculation for initial position of Li atom it has not displaced and it seems ok. </div><div id="yiv2768247808yui_3_16_0_1_1432218848554_14367" dir="ltr">Then i displaced Li atom (in the struct_gen) and run the calculation again but Li has changed a position that i put in in the "struct_gen". How can i keep position of Li unchanged during stucture minimization? </div><div id="yiv2768247808yui_3_16_0_1_1432218848554_14367" dir="ltr"><br></div><div id="yiv2768247808yui_3_16_0_1_1432218848554_14367" dir="ltr">Thanks in advance </div><div id="yiv2768247808yui_3_16_0_1_1432218848554_14367" dir="ltr"><br></div><div id="yiv2768247808yui_3_16_0_1_1432218848554_14367" dir="ltr">Regards</div><div id="yiv2768247808yui_3_16_0_1_1432218848554_14367" dir="ltr">Batsaikhan.T</div><div id="yiv2768247808yui_3_16_0_1_1432218848554_14367" dir="ltr"><br></div></div></div></div></div></body></html>