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<div dir="ltr">Dear Quantum esspresso members<br><br>I'am calculating the phonons frequencies of the InAs in the wurtzite structure, when i plotted its dispersion curve it seems wrong, then i tried with Plotphon in the Quantum esspresso package using of course my InAs.fc & InAs.freq.gp. The resulting dispersion curve was right when compared with another curves, and finally i undersand that the problem was on the k-points which were different from those that i took in my first calculation. <br>I took these hight symmetric direction à K M à A L with there coordinates (as mensionned in the plotphon package) <br>1 0.000000000 0.000000000 0.000000000 G<br>50 -0.333333333 0.666666667 0.000000000 K<br>50 0.000000000 0.500000000 0.000000000 M<br>50 0.000000000 0.000000000 0.000000000 G<br>50 0.000000000 0.000000000 0.500000000 A<br>50 0.000000000 0.500000000 0.500000000 L<br>and i put them in the xcrysden to generate Kpoints, but unfortunately, it gave me a list of kpoints different from those generated by plotphon. I dont understand why? <br>My other question is:<br>Is there some method to extract the high symmetric directions from a given Klist. I know how to do "high symmetric directions"...................>"Klist" using crysden but not the opposite. <br>For exemple what are the high symmetric directions of this Klist (this was generated with QE plotphon package in the examples):<br> 251<br> 0.00000 0.00000 0.00000 1.00<br> -0.00667 0.01155 0.00000 1.00<br> -0.01333 0.02309 0.00000 1.00<br> -0.02000 0.03464 0.00000 1.00<br> -0.02667 0.04619 0.00000 1.00<br> -0.03333 0.05774 0.00000 1.00<br> -0.04000 0.06928 0.00000 1.00<br> -0.04667 0.08083 0.00000 1.00<br> -0.05333 0.09238 0.00000 1.00<br> -0.06000 0.10392 0.00000 1.00<br> -0.06667 0.11547 0.00000 1.00<br> -0.07333 0.12702 0.00000 1.00<br> -0.08000 0.13856 0.00000 1.00<br> -0.08667 0.15011 0.00000 1.00<br> -0.09333 0.16166 0.00000 1.00<br> -0.10000 0.17321 0.00000 1.00<br> -0.10667 0.18475 0.00000 1.00<br> -0.11333 0.19630 0.00000 1.00<br> -0.12000 0.20785 0.00000 1.00<br> -0.12667 0.21939 0.00000 1.00<br> -0.13333 0.23094 0.00000 1.00<br> -0.14000 0.24249 0.00000 1.00<br> -0.14667 0.25403 0.00000 1.00<br> -0.15333 0.26558 0.00000 1.00<br> -0.16000 0.27713 0.00000 1.00<br> -0.16667 0.28868 0.00000 1.00<br> -0.17333 0.30022 0.00000 1.00<br> -0.18000 0.31177 0.00000 1.00<br> -0.18667 0.32332 0.00000 1.00<br> -0.19333 0.33486 0.00000 1.00<br> -0.20000 0.34641 0.00000 1.00<br> -0.20667 0.35796 0.00000 1.00<br> -0.21333 0.36950 0.00000 1.00<br> -0.22000 0.38105 0.00000 1.00<br> -0.22667 0.39260 0.00000 1.00<br>-0.23333 0.40415 0.00000 1.00<br> -0.24000 0.41569 0.00000 1.00<br> -0.24667 0.42724 0.00000 1.00<br> -0.25333 0.43879 0.00000 1.00<br> -0.26000 0.45033 0.00000 1.00<br> -0.26667 0.46188 0.00000 1.00<br> -0.27333 0.47343 0.00000 1.00<br> -0.28000 0.48497 0.00000 1.00<br> -0.28667 0.49652 0.00000 1.00<br> -0.29333 0.50807 0.00000 1.00<br> -0.30000 0.51962 0.00000 1.00<br> -0.30667 0.53116 0.00000 1.00<br> -0.31333 0.54271 0.00000 1.00<br> -0.32000 0.55426 0.00000 1.00<br> -0.32667 0.56580 0.00000 1.00<br> -0.33333 0.57735 0.00000 1.00<br> -0.32667 0.57735 0.00000 1.00<br> -0.32000 0.57735 0.00000 1.00<br> -0.31333 0.57735 0.00000 1.00<br> -0.30667 0.57735 0.00000 1.00<br> -0.30000 0.57735 0.00000 1.00<br> -0.29333 0.57735 0.00000 1.00<br> -0.28667 0.57735 0.00000 1.00<br> -0.28000 0.57735 0.00000 1.00<br> -0.27333 0.57735 0.00000 1.00<br> -0.26667 0.57735 0.00000 1.00<br> -0.26000 0.57735 0.00000 1.00<br> -0.25333 0.57735 0.00000 1.00<br> -0.24667 0.57735 0.00000 1.00<br> -0.24000 0.57735 0.00000 1.00<br> -0.23333 0.57735 0.00000 1.00<br> -0.22667 0.57735 0.00000 1.00<br> -0.22000 0.57735 0.00000 1.00<br> -0.21333 0.57735 0.00000 1.00<br>.........................................................<br><br>I'll be very gratefull if you help me!!!!!!!!!! <br><br><br><br><br><br>Regards<br><br>Nh Ben<br></div>
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