! Pwscf input file created with ciftopw.py ! Compound: Ge(BiTe2)2 &control calculation = 'bands' prefix = 'GexBiTe2x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 25.1300811783212126 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = 0.9482074336489580 celldm(5) = 0.9482074336489580 celldm(6) = 0.9482074336489580 nat = 7 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 457.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-05 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Ge 72.6400 Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF Bi 208.9804 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Te 127.6000 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 271 0.00000000 0.00000000 0.00000000 1.0 0.01162791 0.00000000 0.00000000 1.0 0.02325581 0.00000000 0.00000000 1.0 0.03488372 -0.00000000 0.00000000 1.0 0.04651163 0.00000000 0.00000000 1.0 0.05813953 0.00000000 0.00000000 1.0 0.06976744 -0.00000000 0.00000000 1.0 0.08139535 0.00000000 0.00000000 1.0 0.09302326 0.00000000 0.00000000 1.0 0.10465116 0.00000000 0.00000000 1.0 0.11627907 0.00000000 0.00000000 1.0 0.12790698 0.00000000 0.00000000 1.0 0.13953488 -0.00000000 0.00000000 1.0 0.15116279 0.00000000 0.00000000 1.0 0.16279070 0.00000000 0.00000000 1.0 0.17441860 0.00000000 0.00000000 1.0 0.18604651 0.00000000 0.00000000 1.0 0.19767442 0.00000000 0.00000000 1.0 0.20930233 0.00000000 0.00000000 1.0 0.22093023 0.00000000 0.00000000 1.0 0.23255814 0.00000000 0.00000000 1.0 0.24418605 -0.00000000 0.00000000 1.0 0.25581395 0.00000000 0.00000000 1.0 0.26744186 0.00000000 0.00000000 1.0 0.27906977 -0.00000000 0.00000000 1.0 0.29069767 0.00000000 0.00000000 1.0 0.30232558 0.00000000 0.00000000 1.0 0.31395349 -0.00000000 0.00000000 1.0 0.32558140 0.00000000 0.00000000 1.0 0.33720930 -0.00000000 0.00000000 1.0 0.34883721 0.00000000 0.00000000 1.0 0.36046512 0.00000000 0.00000000 1.0 0.37209302 0.00000000 0.00000000 1.0 0.38372093 -0.00000000 0.00000000 1.0 0.39534884 0.00000000 0.00000000 1.0 0.40697674 -0.00000000 0.00000000 1.0 0.41860465 0.00000000 0.00000000 1.0 0.43023256 0.00000000 0.00000000 1.0 0.44186047 0.00000000 0.00000000 1.0 0.45348837 0.00000000 0.00000000 1.0 0.46511628 0.00000000 0.00000000 1.0 0.47674419 0.00000000 0.00000000 1.0 0.48837209 -0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00663951 -0.00663951 1.0 0.50000000 0.01327902 -0.01327902 1.0 0.50000000 0.01991852 -0.01991852 1.0 0.50000000 0.02655803 -0.02655803 1.0 0.50000000 0.03319754 -0.03319754 1.0 0.50000000 0.03983705 -0.03983705 1.0 0.50000000 0.04647655 -0.04647655 1.0 0.50000000 0.05311606 -0.05311606 1.0 0.50000000 0.05975557 -0.05975557 1.0 0.50000000 0.06639508 -0.06639508 1.0 0.50000000 0.07303459 -0.07303459 1.0 0.50000000 0.07967409 -0.07967409 1.0 0.50000000 0.08631360 -0.08631360 1.0 0.50000000 0.09295311 -0.09295311 1.0 0.50000000 0.09959262 -0.09959262 1.0 0.50000000 0.10623213 -0.10623213 1.0 0.50000000 0.11287163 -0.11287163 1.0 0.50000000 0.11951114 -0.11951114 1.0 0.50000000 0.12615065 -0.12615065 1.0 0.50000000 0.13279016 -0.13279016 1.0 0.50000000 0.13942966 -0.13942966 1.0 0.50000000 0.14606917 -0.14606917 1.0 0.50000000 0.15270868 -0.15270868 1.0 0.50000000 0.15934819 -0.15934819 1.0 0.50000000 0.16598770 -0.16598770 1.0 0.50000000 0.17262720 -0.17262720 1.0 0.82737280 0.50000000 0.17262720 1.0 0.82069172 0.50000000 0.17930828 1.0 0.81401064 0.50000000 0.18598936 1.0 0.80732956 0.50000000 0.19267044 1.0 0.80064849 0.50000000 0.19935151 1.0 0.79396741 0.50000000 0.20603259 1.0 0.78728633 0.50000000 0.21271367 1.0 0.78060525 0.50000000 0.21939475 1.0 0.77392418 0.50000000 0.22607582 1.0 0.76724310 0.50000000 0.23275690 1.0 0.76056202 0.50000000 0.23943798 1.0 0.75388094 0.50000000 0.24611906 1.0 0.74719987 0.50000000 0.25280013 1.0 0.74051879 0.50000000 0.25948121 1.0 0.73383771 0.50000000 0.26616229 1.0 0.72715663 0.50000000 0.27284337 1.0 0.72047556 0.50000000 0.27952444 1.0 0.71379448 0.50000000 0.28620552 1.0 0.70711340 0.50000000 0.29288660 1.0 0.70043232 0.50000000 0.29956768 1.0 0.69375125 0.50000000 0.30624875 1.0 0.68707017 0.50000000 0.31292983 1.0 0.68038909 0.50000000 0.31961091 1.0 0.67370801 0.50000000 0.32629199 1.0 0.66702694 0.50000000 0.33297306 1.0 0.66034586 0.50000000 0.33965414 1.0 0.65366478 0.50000000 0.34633522 1.0 0.64698370 0.50000000 0.35301630 1.0 0.64030263 0.50000000 0.35969737 1.0 0.63362155 0.50000000 0.36637845 1.0 0.62694047 0.50000000 0.37305953 1.0 0.62025939 0.50000000 0.37974061 1.0 0.61357832 0.50000000 0.38642168 1.0 0.60689724 0.50000000 0.39310276 1.0 0.60021616 0.50000000 0.39978384 1.0 0.59353508 0.50000000 0.40646492 1.0 0.58685401 0.50000000 0.41314599 1.0 0.58017293 0.50000000 0.41982707 1.0 0.57349185 0.50000000 0.42650815 1.0 0.56681077 0.50000000 0.43318923 1.0 0.56012970 0.50000000 0.43987030 1.0 0.55344862 0.50000000 0.44655138 1.0 0.54676754 0.50000000 0.45323246 1.0 0.54008646 0.50000000 0.45991354 1.0 0.53340539 0.50000000 0.46659461 1.0 0.52672431 0.50000000 0.47327569 1.0 0.52004323 0.50000000 0.47995677 1.0 0.51336215 0.50000000 0.48663785 1.0 0.50668108 0.50000000 0.49331892 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.46153846 0.46153846 0.46153846 1.0 0.42307692 0.42307692 0.42307692 1.0 0.38461538 0.38461538 0.38461538 1.0 0.34615385 0.34615385 0.34615385 1.0 0.30769231 0.30769231 0.30769231 1.0 0.26923077 0.26923077 0.26923077 1.0 0.23076923 0.23076923 0.23076923 1.0 0.19230769 0.19230769 0.19230769 1.0 0.15384615 0.15384615 0.15384615 1.0 0.11538462 0.11538462 0.11538462 1.0 0.07692308 0.07692308 0.07692308 1.0 0.03846154 0.03846154 0.03846154 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00672627 0.00000000 -0.00672627 1.0 0.01345254 0.00000000 -0.01345254 1.0 0.02017882 0.00000000 -0.02017882 1.0 0.02690509 0.00000000 -0.02690509 1.0 0.03363136 -0.00000000 -0.03363136 1.0 0.04035763 0.00000000 -0.04035763 1.0 0.04708390 -0.00000000 -0.04708390 1.0 0.05381018 0.00000000 -0.05381018 1.0 0.06053645 -0.00000000 -0.06053645 1.0 0.06726272 -0.00000000 -0.06726272 1.0 0.07398899 0.00000000 -0.07398899 1.0 0.08071526 0.00000000 -0.08071526 1.0 0.08744154 0.00000000 -0.08744154 1.0 0.09416781 -0.00000000 -0.09416781 1.0 0.10089408 0.00000000 -0.10089408 1.0 0.10762035 0.00000000 -0.10762035 1.0 0.11434662 0.00000000 -0.11434662 1.0 0.12107290 -0.00000000 -0.12107290 1.0 0.12779917 0.00000000 -0.12779917 1.0 0.13452544 -0.00000000 -0.13452544 1.0 0.14125171 0.00000000 -0.14125171 1.0 0.14797798 0.00000000 -0.14797798 1.0 0.15470426 0.00000000 -0.15470426 1.0 0.16143053 0.00000000 -0.16143053 1.0 0.16815680 0.00000000 -0.16815680 1.0 0.17488307 0.00000000 -0.17488307 1.0 0.18160935 -0.00000000 -0.18160935 1.0 0.18833562 -0.00000000 -0.18833562 1.0 0.19506189 0.00000000 -0.19506189 1.0 0.20178816 0.00000000 -0.20178816 1.0 0.20851443 0.00000000 -0.20851443 1.0 0.21524071 0.00000000 -0.21524071 1.0 0.22196698 0.00000000 -0.22196698 1.0 0.22869325 0.00000000 -0.22869325 1.0 0.23541952 0.00000000 -0.23541952 1.0 0.24214579 -0.00000000 -0.24214579 1.0 0.24887207 -0.00000000 -0.24887207 1.0 0.25559834 0.00000000 -0.25559834 1.0 0.26232461 0.00000000 -0.26232461 1.0 0.26905088 -0.00000000 -0.26905088 1.0 0.27577715 -0.00000000 -0.27577715 1.0 0.28250343 0.00000000 -0.28250343 1.0 0.28922970 0.00000000 -0.28922970 1.0 0.29595597 0.00000000 -0.29595597 1.0 0.30268224 0.00000000 -0.30268224 1.0 0.30940851 0.00000000 -0.30940851 1.0 0.31613479 0.00000000 -0.31613479 1.0 0.32286106 0.00000000 -0.32286106 1.0 0.32958733 0.00000000 -0.32958733 1.0 0.33631360 0.00000000 -0.33631360 1.0 0.66368640 0.33631360 0.00000000 1.0 0.65713894 0.34286106 0.00000000 1.0 0.65059149 0.34940851 0.00000000 1.0 0.64404403 0.35595597 0.00000000 1.0 0.63749657 0.36250343 0.00000000 1.0 0.63094912 0.36905088 0.00000000 1.0 0.62440166 0.37559834 0.00000000 1.0 0.61785421 0.38214579 0.00000000 1.0 0.61130675 0.38869325 0.00000000 1.0 0.60475929 0.39524071 0.00000000 1.0 0.59821184 0.40178816 0.00000000 1.0 0.59166438 0.40833562 0.00000000 1.0 0.58511693 0.41488307 0.00000000 1.0 0.57856947 0.42143053 0.00000000 1.0 0.57202202 0.42797798 0.00000000 1.0 0.56547456 0.43452544 0.00000000 1.0 0.55892710 0.44107290 0.00000000 1.0 0.55237965 0.44762035 0.00000000 1.0 0.54583219 0.45416781 0.00000000 1.0 0.53928474 0.46071526 0.00000000 1.0 0.53273728 0.46726272 0.00000000 1.0 0.52618982 0.47381018 0.00000000 1.0 0.51964237 0.48035763 0.00000000 1.0 0.51309491 0.48690509 0.00000000 1.0 0.50654746 0.49345254 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.53273728 0.53273728 0.03452544 1.0 0.56547456 0.56547456 0.06905088 1.0 0.59821184 0.59821184 0.10357632 1.0 0.63094912 0.63094912 0.13810176 1.0 0.66368640 0.66368640 0.17262720 1.0 0.66368640 0.66368640 0.17262720 1.0 0.65978910 0.65978910 0.18042179 1.0 0.65589181 0.65589181 0.18821638 1.0 0.65199451 0.65199451 0.19601098 1.0 0.64809722 0.64809722 0.20380557 1.0 0.64419992 0.64419992 0.21160016 1.0 0.64030263 0.64030263 0.21939475 1.0 0.63640533 0.63640533 0.22718934 1.0 0.63250804 0.63250804 0.23498393 1.0 0.62861074 0.62861074 0.24277852 1.0 0.62471345 0.62471345 0.25057311 1.0 0.62081615 0.62081615 0.25836770 1.0 0.61691886 0.61691886 0.26616229 1.0 0.61302156 0.61302156 0.27395688 1.0 0.60912427 0.60912427 0.28175147 1.0 0.60522697 0.60522697 0.28954606 1.0 0.60132967 0.60132967 0.29734065 1.0 0.59743238 0.59743238 0.30513524 1.0 0.59353508 0.59353508 0.31292983 1.0 0.58963779 0.58963779 0.32072442 1.0 0.58574049 0.58574049 0.32851901 1.0 0.58184320 0.58184320 0.33631360 1.0 0.57794590 0.57794590 0.34410819 1.0 0.57404861 0.57404861 0.35190278 1.0 0.57015131 0.57015131 0.35969737 1.0 0.56625402 0.56625402 0.36749196 1.0 0.56235672 0.56235672 0.37528655 1.0 0.55845943 0.55845943 0.38308114 1.0 0.55456213 0.55456213 0.39087573 1.0 0.55066484 0.55066484 0.39867033 1.0 0.54676754 0.54676754 0.40646492 1.0 0.54287025 0.54287025 0.41425951 1.0 0.53897295 0.53897295 0.42205410 1.0 0.53507566 0.53507566 0.42984869 1.0 0.53117836 0.53117836 0.43764328 1.0 0.52728107 0.52728107 0.44543787 1.0 0.52338377 0.52338377 0.45323246 1.0 0.51948648 0.51948648 0.46102705 1.0 0.51558918 0.51558918 0.46882164 1.0 0.51169189 0.51169189 0.47661623 1.0 0.50779459 0.50779459 0.48441082 1.0 0.50389730 0.50389730 0.49220541 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.53637476 0.03736818 0.03736818 1.0 0.57274951 0.07473636 0.07473636 1.0 0.60912427 0.11210453 0.11210453 1.0 0.64549902 0.14947271 0.14947271 1.0 0.68187378 0.18684089 0.18684089 1.0 0.71824853 0.22420907 0.22420907 1.0 0.75462329 0.26157725 0.26157725 1.0 0.79099804 0.29894542 0.29894542 1.0 0.82737280 0.33631360 0.33631360 1.0