<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_ym19_1_1462546828566_5133"><span id="yui_3_16_0_ym19_1_1462546828566_5132">I just check through your input files and your post i do not seem to understand the particular question you are asking</span></div><div id="yui_3_16_0_ym19_1_1462546828566_5131"><span id="yui_3_16_0_ym19_1_1462546828566_5130">For your band calculations, why did you choose only two kpoint path, otherwise you can select the kpath of your crystal structure on xcrysden and generate manual kpath for band calculations.</span></div><div id="yui_3_16_0_ym19_1_1462546828566_5131"><span><br></span></div><div id="yui_3_16_0_ym19_1_1462546828566_5131">The following files will help you with high symmetry point for your crystal structure</div><div id="yui_3_16_0_ym19_1_1462546828566_5131" dir="ltr"><span id="yui_3_16_0_ym19_1_1462546828566_5414"> <a href="https://en.wikipedia.org/wiki/Brillouin_zone" id="yui_3_16_0_ym19_1_1462546828566_5972">https://en.wikipedia.org/wiki/Brillouin_zone</a></span></div><h3 style="font-size: 18px; font-weight: normal; margin-top: 0px; margin-bottom: 0px; overflow: hidden; text-overflow: ellipsis; white-space: nowrap; color: rgb(34, 34, 34); font-family: arial, sans-serif;" id="yui_3_16_0_ym19_1_1462546828566_5978"><a href="http://bbs.sciencenet.cn/home.php?mod=attachment&filename=Kpoints.pdf&id=40076" data-href="" ping="https://www.google.com.ng/url?sa=t&rct=j&q=&esrc=s&source=web&cd=5&ved=0ahUKEwiCgcbooMXMAhWHDMAKHY_aAJoQFgg9MAQ&url=http%3A%2F%2Fbbs.sciencenet.cn%2Fhome.php%3Fmod%3Dattachment%26filename%3DKpoints.pdf%26id%3D40076&usg=AFQjCNFchdN2SKr9zj2zkp2OaeXXV8dsdw" style="color: rgb(102, 0, 153); cursor: pointer; text-decoration: none;" id="yui_3_16_0_ym19_1_1462546828566_5979">High-throughput electronic band structure calculations</a> </h3><div><br></div><div>Agbaoye Ridwan Olamide</div><div>Federal University of Agriculture, Abiokuta</div> <div class="qtdSeparateBR"><br><br></div><div class="yahoo_quoted" style="display: block;"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 16px;"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 16px;"> <div dir="ltr"><font size="2" face="Arial"> On Thursday, May 5, 2016 10:40 PM, "mpan2@ncsu.edu" <mpan2@ncsu.edu> wrote:<br></font></div> <br><br> <div class="y_msg_container"><div id="yiv6384824744"><style>#yiv6384824744 body {line-height:1.5;}#yiv6384824744 blockquote {margin-top:0px;margin-bottom:0px;margin-left:0.5em;}#yiv6384824744 div.yiv6384824744foxdiv20160505233855729885 {}#yiv6384824744 body {font-size:10.5pt;font-family:'Times New Roman';color:rgb(0, 0, 0);line-height:1.5;}</style><div>
<div><span></span></div><blockquote style="margin-top:0px;margin-bottom:0px;margin-left:0.5em;"><div><div class="yiv6384824744FoxDiv20160505233855729885"><div>Hi,</div><div>I am trying to calculate the band structure of <span style="font-family:'';font-size:10.5pt;line-height:1.5;background-color:window;">tungsten sulfide. Aattachments are my input files. I input these commands:</span></div><div><span style="font-family:'';font-size:10.5pt;line-height:1.5;background-color:window;"><br></span></div><div><span style="font-family:'';font-size:10.5pt;line-height:1.5;background-color:window;"> </span><span style="font-family:'';font-size:10.5pt;line-height:1.5;background-color:window;">pw.x <ws2.cry.scf.in> ws2.cry.scf.out</span></div><div><span style="font-family:'';font-size:10.5pt;line-height:1.5;background-color:window;"> </span><span style="font-family:'';font-size:10.5pt;line-height:1.5;background-color:window;">pw.x <ws2.cry.band.in> ws2.cry.band.out</span></div><div><span style="font-family:'';font-size:10.5pt;line-height:1.5;background-color:window;"> </span><span style="font-family:'';font-size:10.5pt;line-height:1.5;background-color:window;">bands.x <ws2.cry.bands.in> ws2.cry.bands.out</span></div><div>I understand my k path in the second input file in not symmetric, and I am learning how to generate a symmetric path. But to my surprise, the k points in file ws2cry.dat have nothing to do with the k points in the second input file. I tried to modify the k points for both input files for multiple times, and I found the k points of <span style="font-size:10.5pt;line-height:1.5;background-color:window;">ws2cry.dat depends on the first input file only, with some additionally points generated by ESPRESSO to satisfy symmetry. Besides, there are 26 bands in </span><span style="font-size:10.5pt;line-height:1.5;background-color:window;">ws2cry.dat, which is different from my setting where </span><span style="font-family:'';font-size:10.5pt;line-height:1.5;background-color:window;">nbnd = 28.</span></div><div><span style="font-family:'';font-size:10.5pt;line-height:1.5;background-color:window;">I tried the band structure of fcc Cu before, and the k points in my dat file are identical with those in the band input file. I do not understand why it does not work for ws2.</span></div><div><span style="font-family:'';font-size:10.5pt;line-height:1.5;background-color:window;">I am a beginner, and I really need your help. Please forgive me if you think my questions are too silly.</span></div><div><span style="font-family:'';font-size:10.5pt;line-height:1.5;background-color:window;">Thank you for your help, and I am really looking forward to your reply.</span></div>
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