<html><head></head><body><div style="color:#000; background-color:#fff; font-family:標楷體, dfkai-sb;font-size:16px"><div class="qtdSeparateBR"><br><br></div><div class="yahoo_quoted" id="yui_3_16_0_ym19_1_1509578252624_7175" style="display: block;"><div style="font-family: 標楷體, dfkai-sb; font-size: 16px;" id="yui_3_16_0_ym19_1_1509578252624_7174"><div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, Sans-Serif; font-size: 16px;" id="yui_3_16_0_ym19_1_1509578252624_7173"><div class="y_msg_container" id="yui_3_16_0_ym19_1_1509578252624_7172"><div id="yiv4399597562"><div id="yui_3_16_0_ym19_1_1509578252624_7171"><div style="color:#000;background-color:#fff;font-family:標楷體, dfkai-sb;font-size:16px;" id="yui_3_16_0_ym19_1_1509578252624_7170"><div id="yiv4399597562yui_3_16_0_ym19_1_1509569203252_4805">Dear Sir</div><br><div id="yiv4399597562yui_3_16_0_ym19_1_1509569203252_5915"><br></div><div id="yiv4399597562yui_3_16_0_ym19_1_1509569203252_4822">I want to run scf for oxygen molecule.</div><div id="yiv4399597562yui_3_16_0_ym19_1_1509569203252_5219"><br></div><div dir="ltr" id="yiv4399597562yui_3_16_0_ym19_1_1509569203252_5220">I found a contradiction in the literature about the structure of Oxygen so I am asking here for any comment.</div><div dir="ltr" id="yiv4399597562yui_3_16_0_ym19_1_1509569203252_5221"><br></div><div dir="ltr" id="yiv4399597562yui_3_16_0_ym19_1_1509569203252_5222"><br></div><div dir="ltr" id="yiv4399597562yui_3_16_0_ym19_1_1509569203252_5223">In many of the paper published using Wien2k, authors used O2 in 15Ang cubic box (results are matching with the experimental values in the published papers) while in one of the thread Prof. Peter suggested to create it in F cell with (a=b)<C.</div><div dir="ltr" id="yiv4399597562yui_3_16_0_ym19_1_1509569203252_5224">[1]<a rel="nofollow" class="yiv4399597562edited-link-editor" target="_blank" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16458.html" id="yiv4399597562yui_3_16_0_ym19_1_1509569203252_5727">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16458.html</a></div><div id="yiv4399597562yui_3_16_0_ym19_1_1509569203252_5736"><br></div><div id="yiv4399597562yui_3_16_0_ym19_1_1509569203252_5791"><br></div><div dir="ltr" id="yiv4399597562yui_3_16_0_ym19_1_1509569203252_5227">[2] <a rel="nofollow" target="_blank" href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2003-October/000880.html" class="yiv4399597562" id="yiv4399597562yui_3_16_0_ym19_1_1509569203252_5258">http://zeus.theochem.tuwien.ac.at/pipermail/wien/2003-October/000880.html</a><br></div><div id="yiv4399597562yui_3_16_0_ym19_1_1509569203252_5294"><br></div><div id="yiv4399597562yui_3_16_0_ym19_1_1509569203252_5361"><br></div><div id="yiv4399597562yui_3_16_0_ym19_1_1509569203252_5855"><br></div><div id="yiv4399597562yui_3_16_0_ym19_1_1509569203252_5819">Could you please tell me which one is better. It is to compute formation energy of a system and cohesive energy of Oxygen.</div><div id="yiv4399597562yui_3_16_0_ym19_1_1509569203252_6075"><br></div><div id="yiv4399597562yui_3_16_0_ym19_1_1509569203252_6103">Another question is: for one k-point calculation, should I use 1 in the "x kgen" or (0 0 0 >>>> it may be at Gamma). <br></div><div id="yiv4399597562yui_3_16_0_ym19_1_1509569203252_5863"><br></div><div id="yiv4399597562yui_3_16_0_ym19_1_1509569203252_5998">Kind regards</div><div id="yiv4399597562yui_3_16_0_ym19_1_1509569203252_5997">Chin<br></div></div></div></div><br><br></div> </div> </div> </div></div></body></html>