Hello. I have a problem to calculate dE/dk at the same symmetry point. my system is fcc copper. fcc have 48-fold symmetry at k point But, postw90 outputs are not same. So I confused and I want to solve this problem.
This data means E dE/dk_x dE/dk_y dE/dk_z E dE/dk_x dE/dk_y dE/dk_z forward 4 column's significant figure is 3, backward 4 column's significant figure is 4. from geninterp.dat 17.21000000 -3.786164399 6.078820501 -0.7626409614 17.21080000 -3.789592487 6.083156864 -0.7648635660 17.21000000 0.7273008447 6.068293068 3.719587496 17.21080000 0.7294637780 6.072703532 3.722785249 17.21000000 -3.748381185 -6.123078555 -0.7703471694 17.21080000 -3.751677452 -6.127476183 -0.7724915546 17.21000000 0.7175775072 -6.064233573 3.652398477 17.21080000 0.7197954243 -6.068840887 3.655581812 17.21000000 3.811182158 -0.6385692707 6.088260019 17.21080000 3.814251996 -0.6407910803 6.092483829 17.21000000 3.597051686 0.6683043095 6.002478520 17.21080000 3.600400700 0.6707058544 6.006418088 17.21000000 -6.138364360 -0.6771169550 -3.626092370 17.21080000 -6.143249850 -0.6794731789 -3.629057707 17.21000000 -6.151460240 0.6078740148 -3.792474387 17.21080000 -6.156059418 0.6099465920 -3.795835474 17.21000000 -6.072405268 3.648587918 -0.6660696332 17.21080000 -6.076999033 3.651831475 -0.6681730662 17.21000000 0.7281026479 -3.697330981 6.097254125 17.21080000 0.7303427799 -3.700562254 6.101404339 17.21000000 -3.631330596 6.152152921 0.7966378365 17.21080000 -3.634391284 6.156947365 0.7991440442 17.21000000 0.7718192572 3.836382910 6.197878740 17.21080000 0.7741191058 3.839709201 6.202070733 17.21000000 -0.6873279960 6.040980040 3.670112215 17.21080000 -0.6894776544 6.045456855 3.673247313 17.21000000 -6.138549125 -3.743104643 -0.6701611815 17.21080000 -6.143436141 -3.746466400 -0.6723173095 17.21000000 -3.682044180 -5.998719361 0.7081022441 17.21080000 -3.685358791 -6.003266205 0.7106910533 17.21000000 -0.6460891075 -6.056710039 3.627152913 17.21080000 -0.6485004514 -6.061295135 3.630377225 17.21000000 -0.7851612914 -3.648266695 6.084079582 17.21080000 -0.7871480153 -3.651417263 6.088216139 17.21000000 -6.061397424 3.712628476 0.7298585672 17.21080000 -6.065897679 3.715925175 0.7321889417 17.21000000 -0.6666860298 3.668399816 6.129111730 17.21080000 -0.6691144016 3.671768204 6.133427148 17.21000000 -6.097796198 -3.742811952 0.6695060339 17.21080000 -6.102223241 -3.746033727 0.6717536690 17.21000000 -6.058561761 -0.7747365763 3.761038746 17.21080000 -6.063151836 -0.7770135909 3.764365323 17.21000000 -3.756517887 -0.7789550478 6.038534671 17.21080000 -3.759594815 -0.7808325561 6.042891242 17.21000000 -6.033462336 0.7668438237 3.677834829 17.21080000 -6.037966383 0.7691350463 3.681209517 17.21000000 -3.672801804 0.6635574886 6.010640290 17.21080000 -3.675951570 0.6656525731 6.015041681 17.21000000 3.684826343 -0.6506558762 -6.036671178 17.21080000 3.687976471 -0.6527511374 -6.041072879 17.21000000 6.037604907 -0.7612910158 -3.679438394 17.21080000 6.042108819 -0.7635817916 -3.682813677 17.21000000 3.771280836 0.7786767149 -6.056928814 17.21080000 3.774357183 0.7805549832 -6.061285879 17.21000000 6.065283993 0.7743015357 -3.766112684 17.21080000 6.069874186 0.7765777803 -3.769439157 17.21000000 6.088232593 3.745672342 -0.6789861637 17.21080000 6.092658491 3.748893593 -0.6812332159 17.21000000 0.6651192770 -3.667258139 -6.122860916 17.21080000 0.6675477059 -3.670626452 -6.127176078 17.21000000 6.048771685 -3.699705564 -0.7343051158 17.21080000 6.053271899 -3.703000381 -0.7366362914 17.21000000 0.7907896307 3.658158951 -6.085914147 17.21080000 0.7927767546 3.661309753 -6.090051151 17.21000000 0.6457372982 6.053948801 -3.630279887 17.21080000 0.6481492407 6.058533459 -3.633503798 17.21000000 3.688936871 6.021118916 -0.6969907232 17.21080000 3.692252314 6.025665983 -0.6995797259 17.21000000 6.131473149 3.741240331 0.6729037143 17.21080000 6.136360361 3.744601286 0.6750600659 17.21000000 0.6906078050 -6.037176775 -3.661057326 17.21080000 0.6927580310 -6.041654822 -3.664192922 17.21000000 -0.7805226263 -3.841038111 -6.189423721 17.21080000 -0.7828224393 -3.844364343 -6.193615744 17.21000000 3.620591728 -6.128048943 -0.8064320149 17.21080000 3.623652036 -6.132842122 -0.8089381123 17.21000000 -0.7354504439 3.705370189 -6.095880095 17.21080000 -0.7376906920 3.708601198 -6.100030159 17.21000000 6.064486335 -3.638077995 0.6657666226 17.21080000 6.069079635 -3.641321102 0.6678693236 17.21000000 6.148576296 -0.6010419513 3.786954017 17.21080000 6.153176160 -0.6031140742 3.790315036 17.21000000 6.127906808 0.6845991876 3.621644797 17.21080000 6.132792057 0.6869544232 3.624611710 17.21000000 -3.610218944 -0.6498767890 -6.035173824 17.21080000 -3.613567665 -0.6522785152 -6.039112002 17.21000000 -3.825888854 0.6337710408 -6.112759931 17.21080000 -3.828956993 0.6359931157 -6.116983718 17.21000000 -0.7259917253 6.065043162 -3.663793239 17.21080000 -0.7282099908 6.069650478 -3.666976363 17.21000000 3.755982595 6.152708564 0.7523204251 17.21080000 3.759278381 6.157106844 0.7544643181 17.21000000 -0.7202780460 -6.071489308 -3.711349340 17.21080000 -0.7224407768 -6.075899731 -3.714547465 17.21000000 3.778412799 -6.064758597 0.7664650984 17.21080000 3.781841271 -6.069094620 0.7686887097 please help. sincere. -- Jin Soo Lee CNPL Department of Physics, Kyung Hee University
_______________________________________________ Wannier mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/wannier
