<html><head></head><body><div style="color:#000; background-color:#fff; font-family:標楷體, dfkai-sb;font-size:16px"><div id="yui_3_16_0_ym19_1_1509867294880_2797"><span></span></div> <div class="qtdSeparateBR" id="yui_3_16_0_ym19_1_1509867294880_2848">Dear Sir,<br></div><div class="yahoo_quoted" id="yui_3_16_0_ym19_1_1509867294880_2845" style="display: block;"><div style="font-family: 標楷體, dfkai-sb; font-size: 16px;" id="yui_3_16_0_ym19_1_1509867294880_2844"><div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, Sans-Serif; font-size: 16px;" id="yui_3_16_0_ym19_1_1509867294880_2843"><div class="y_msg_container" id="yui_3_16_0_ym19_1_1509867294880_2842"><div id="yiv2878378417"><div id="yui_3_16_0_ym19_1_1509867294880_2841"><div style="color:#000;background-color:#fff;font-family:標楷體, dfkai-sb;font-size:16px;" id="yui_3_16_0_ym19_1_1509867294880_2840"><div id="yiv2878378417"><div id="yiv2878378417yui_3_16_0_ym19_1_1509839271101_2234"><div style="color:#000;background-color:#fff;font-family:標楷體, dfkai-sb;font-size:16px;" id="yiv2878378417yui_3_16_0_ym19_1_1509839271101_2233"><br></div><div style="color:#000;background-color:#fff;font-family:標楷體, dfkai-sb;font-size:16px;" id="yiv2878378417yui_3_16_0_ym19_1_1509839271101_2233" dir="ltr">I wanted to summerise the results but O2 is still running (F- cell now), [I am leaving O2 case pending for a while and will write you after having scf conversed.<div class="yiv2878378417qtdSeparateBR" id="yiv2878378417yui_3_16_0_ym19_1_1509839271101_2232"><br></div><div class="yiv2878378417qtdSeparateBR" id="yiv2878378417yui_3_16_0_ym19_1_1509839271101_2232">The below is the case of Si:</div></div></div></div><div id="yiv2878378417yui_3_16_0_ym19_1_1509839271101_2652"><div id="yiv2878378417yui_3_16_0_ym19_1_1509705151887_20255" style=""><div id="yiv2878378417yui_3_16_0_ym19_1_1509705151887_20254" style=""><br clear="none"> <div class="yiv2878378417y_msg_container" id="yiv2878378417yui_3_16_0_ym19_1_1509705151887_20253" style=""><div dir="ltr" id="yiv2878378417yui_3_16_0_ym19_1_1509705151887_20252" style=""><div dir="ltr" id="yiv2878378417yui_3_16_0_ym19_1_1509705151887_21397" style="font-family:HelveticaNeue,;font-size:16px;">Sir, my intention is to calculate atomic energy and Cohesive energy of Si and O2.</div><div dir="ltr" id="yiv2878378417yui_3_16_0_ym19_1_1509705151887_21397" style=""><div dir="ltr" id="yiv2878378417yui_3_16_0_ym19_1_1509839271101_3245" style="font-family:HelveticaNeue,;font-size:16px;"><div dir="ltr" id="yiv2878378417yui_3_16_0_ym19_1_1509839271101_3246">and, Yes, the previous calculations were done with two atoms.<br></div></div><div dir="ltr" id="yiv2878378417yui_3_16_0_ym19_1_1509839271101_3250" style="font-family:HelveticaNeue,;font-size:16px;"><br id="yiv2878378417yui_3_16_0_ym19_1_1509839271101_3251"></div><div dir="ltr" id="yiv2878378417yui_3_16_0_ym19_1_1509839271101_3250" style="font-family:HelveticaNeue,;font-size:16px;"><br></div><div dir="ltr" id="yiv2878378417yui_3_16_0_ym19_1_1509839271101_3250" style="font-family:HelveticaNeue,;font-size:16px;">Now, I tested with three case (multi=1) and E_scf is nearly same (with -sp):</div><div dir="ltr" id="yiv2878378417yui_3_16_0_ym19_1_1509839271101_3250" style="font-family:HelveticaNeue,;font-size:16px;"><br></div><div dir="ltr" id="yiv2878378417yui_3_16_0_ym19_1_1509839271101_3250" style="font-family:HelveticaNeue,;font-size:16px;">A=12Ang with spin-compensated: ENE=-579.67853018 (P cell, PBE)</div><div dir="ltr" id="yiv2878378417yui_3_16_0_ym19_1_1509839271101_3250" style="font-family:HelveticaNeue,;font-size:16px;"><br></div><div dir="ltr" style="font-family:HelveticaNeue,;" id="yiv2878378417yui_3_16_0_ym19_1_1509839271101_5693">A=12Ang with default: ENE=-579.67853030 (P cell, PBE)</div><div dir="ltr" style="" id="yiv2878378417yui_3_16_0_ym19_1_1509839271101_5693"><font face="HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif" id="yiv2878378417yui_3_16_0_ym19_1_1509839271101_6615">A=12Ang with default: ENE=-578.60230297 </font><span style="font-family:HelveticaNeue,;" id="yiv2878378417yui_3_16_0_ym19_1_1509839271101_6685">(F cell, PBESol)</span><br></div><div dir="ltr" id="yiv2878378417yui_3_16_0_ym19_1_1509839271101_3250" style=""><br></div><div dir="ltr" id="yiv2878378417yui_3_16_0_ym19_1_1509839271101_3250" style="font-family:HelveticaNeue,;font-size:16px;">It seems with 15A box it will be much better. </div><div dir="ltr" id="yiv2878378417yui_3_16_0_ym19_1_1509839271101_3250" style="font-family:HelveticaNeue,;font-size:16px;"><br></div><div dir="ltr" id="yiv2878378417yui_3_16_0_ym19_1_1509839271101_3250" style="font-family:HelveticaNeue,;font-size:16px;"><br></div><div dir="ltr" id="yiv2878378417yui_3_16_0_ym19_1_1509839271101_3252" style="font-family:HelveticaNeue,;font-size:16px;">runsp_lapw -it gives error: "foreach no match". Any comment?</div><div dir="ltr" id="yiv2878378417yui_3_16_0_ym19_1_1509839271101_3252" style="font-family:HelveticaNeue,;font-size:16px;"><br></div></div><div id="yiv2878378417yui_3_16_0_ym19_1_1509705151887_21469" style="font-family:HelveticaNeue,;font-size:16px;"><br></div><div id="yiv2878378417yui_3_16_0_ym19_1_1509705151887_21469" style="font-family:HelveticaNeue,;font-size:16px;">Now I have another question: When we should use compensated spin? as you wrote for Si.</div><div dir="ltr" id="yiv2878378417yui_3_16_0_ym19_1_1509705151887_21812" style="font-family:HelveticaNeue,;font-size:16px;"><div class="yiv2878378417qtdSeparateBR" id="yiv2878378417yui_3_16_0_ym19_1_1509839271101_3929"><br></div></div><div class="yiv2878378417qtdSeparateBR" id="yui_3_16_0_ym19_1_1509867294880_2856"><br><br></div><div class="yiv2878378417yqt4657065656" id="yiv2878378417yqtfd90420" style="font-family:HelveticaNeue,;font-size:16px;"><br></div><div class="yiv2878378417yqt4657065656" id="yiv2878378417yqtfd90420" style="font-family:HelveticaNeue,;font-size:16px;" dir="ltr">regards</div><div class="yiv2878378417yqt4657065656" id="yiv2878378417yqtfd90420" style="font-family:HelveticaNeue,;font-size:16px;" dir="ltr">Chin<br clear="none"><br clear="none"><br></div></div></div></div></div></div></div></div></div></div> </div> </div> </div></div></body></html>