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<div><span></span></div><blockquote style="margin-top: 0px; margin-bottom: 0px; margin-left: 0.5em;"><div><div class="FoxDiv20160505233855729885"><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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