<html><head></head><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:16px"><div id="yui_3_16_0_1_1449234951232_6372"><span></span></div><div class="qtdSeparateBR" id="yui_3_16_0_1_1449234951232_6371"><br><br></div> <div class="yahoo_quoted" id="yui_3_16_0_1_1449234951232_5703" style="display: block;"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 16px;" id="yui_3_16_0_1_1449234951232_5702"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 16px;" id="yui_3_16_0_1_1449234951232_5701"> <div dir="ltr" id="yui_3_16_0_1_1449234951232_5700"><font size="2" face="Arial" id="yui_3_16_0_1_1449234951232_5699"> On Thursday, December 3, 2015 11:41 AM, Ridwan Agbaoye <agbaoyeridwan@yahoo.com> wrote:<br></font></div> <br><br> <div class="y_msg_container" id="yui_3_16_0_1_1449234951232_6547"><div id="yiv0000247511"><div id="yui_3_16_0_1_1449234951232_6546"><div style="color:#000;background-color:#fff;font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:16px;" id="yui_3_16_0_1_1449234951232_6545"><div dir="ltr" id="yiv0000247511yui_3_16_0_1_1449161666464_6042">I am doing structural optimization for a monoclinic latice structured organic compound with 13 atoms, 4 types of atom (C,H,O and S) and <img width="250" height="20" style="font-family:Calibri, sans-serif;font-size:11pt;line-height:115%;" data-id="a77fea00-ba14-acf8-55c1-ce84ec4f5cc2"> , i need expertise advice on how my automatic kpoint grid required for optimization will look like, i tried 2 2 2 1 1 1, 3 3 3 1 1 1, 4 4 4 1 1 1... 9 9 9 1 1 1 but the result havent reached convergence yet even with the very very high computation time it require </div><div dir="ltr" id="yiv0000247511yui_3_16_0_1_1449161666464_6042"><br></div><div dir="ltr" id="yiv0000247511yui_3_16_0_1_1449161666464_6042">Recently i learnt i am not suppose to use the uniform kpoint grid but the ones that looked like 6 4 6 1 1 1 , 6 1 1 1 1 1, 8 4 8 1 1 1 etc</div><div dir="ltr" id="yiv0000247511yui_3_16_0_1_1449161666464_6042"><br></div><div dir="ltr" id="yiv0000247511yui_3_16_0_1_1449161666464_6042">please help me with the best automatic kpoint grid required for my system and how to determine the kind of kpoint grid to use for subsequent system calculation </div><div dir="ltr" id="yiv0000247511yui_3_16_0_1_1449161666464_6042"><br></div><div dir="ltr" id="yiv0000247511yui_3_16_0_1_1449161666464_6042">Thank you very much</div><div dir="ltr" id="yiv0000247511yui_3_16_0_1_1449161666464_6042"><br></div><div dir="ltr" id="yiv0000247511yui_3_16_0_1_1449161666464_6042"><br></div><div dir="ltr" id="yiv0000247511yui_3_16_0_1_1449161666464_6042">Agbaoye Ridwan Olamide</div><div dir="ltr" id="yiv0000247511yui_3_16_0_1_1449161666464_6042">M.Sc. (in view)</div><div dir="ltr" id="yiv0000247511yui_3_16_0_1_1449161666464_6042">Federal University of Agriculture, Abeokuta</div></div></div></div><br><br></div> </div> </div> </div></div></body></html>