[Wannier] I have a question for postw90 dE/dk problem.
이진수[학생](대학원 물리학과)
gnosia1104 at khu.ac.kr
Thu Mar 25 12:32:14 CET 2021
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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20210325/6289248a/attachment.html>
More information about the Wannier
mailing list