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<p>Dear all,</p>
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<p>I am trying to compare the band structures generated by PWSCF and by WANNIER functions. I get basically almost the same structures except that the positions of the (Gamma, K, M) points that are different. My structure is hexagonal. I use the following positions:</p>
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<div>K_POINTS crystal_b<br>
4<br>
0.000000 0.000000 0.000000 70<br>
0.500000 0.000000 0.000000 50<br>
0.666666 -0.333333 0.000000 85<br>
0.000000 0.000000 0.000000 1<br>
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The positions of Gamma, M, K Gamma are 0, 0.5774, 0.9107, 1.5773 whilst setting the same path in Wannier win file I get other positions for the same coordinates almost the double:<br>
0, 1.12655, 1.77696, and 3.07778. Could anyone tell me what is happening...Is it related to different units used?
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Elio<br>
University of Rondonio<br>
Brazil<br>
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