! Pwscf input file created with ciftopw.py ! Compound: Hf3Te2 &control calculation = 'bands' prefix = 'Hf3Te2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 17.6156799421958432 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.9219204391242137 celldm(5) = -0.9219204391242137 celldm(6) = 0.8438408782484275 nat = 5 ntyp = 2 ecutwfc = 48.00000000 ecutrho = 266.00000000 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 Hf 178.4900 Hf.rel-pbe-spn-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 349 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00819672 1.0 0.00000000 0.00000000 0.01639344 1.0 0.00000000 0.00000000 0.02459016 1.0 0.00000000 0.00000000 0.03278689 1.0 0.00000000 0.00000000 0.04098361 1.0 0.00000000 0.00000000 0.04918033 1.0 0.00000000 0.00000000 0.05737705 1.0 0.00000000 0.00000000 0.06557377 1.0 0.00000000 0.00000000 0.07377049 1.0 0.00000000 0.00000000 0.08196721 1.0 0.00000000 0.00000000 0.09016393 1.0 0.00000000 0.00000000 0.09836066 1.0 0.00000000 0.00000000 0.10655738 1.0 0.00000000 0.00000000 0.11475410 1.0 0.00000000 0.00000000 0.12295082 1.0 0.00000000 0.00000000 0.13114754 1.0 0.00000000 0.00000000 0.13934426 1.0 0.00000000 0.00000000 0.14754098 1.0 0.00000000 0.00000000 0.15573770 1.0 0.00000000 0.00000000 0.16393443 1.0 0.00000000 0.00000000 0.17213115 1.0 0.00000000 0.00000000 0.18032787 1.0 0.00000000 0.00000000 0.18852459 1.0 0.00000000 0.00000000 0.19672131 1.0 0.00000000 0.00000000 0.20491803 1.0 0.00000000 0.00000000 0.21311475 1.0 0.00000000 0.00000000 0.22131148 1.0 0.00000000 0.00000000 0.22950820 1.0 0.00000000 0.00000000 0.23770492 1.0 0.00000000 0.00000000 0.24590164 1.0 0.00000000 0.00000000 0.25409836 1.0 0.00000000 0.00000000 0.26229508 1.0 0.00000000 0.00000000 0.27049180 1.0 0.00000000 0.00000000 0.27868852 1.0 0.00000000 0.00000000 0.28688525 1.0 0.00000000 0.00000000 0.29508197 1.0 0.00000000 0.00000000 0.30327869 1.0 0.00000000 0.00000000 0.31147541 1.0 0.00000000 0.00000000 0.31967213 1.0 0.00000000 0.00000000 0.32786885 1.0 0.00000000 0.00000000 0.33606557 1.0 0.00000000 0.00000000 0.34426230 1.0 0.00000000 0.00000000 0.35245902 1.0 0.00000000 0.00000000 0.36065574 1.0 0.00000000 0.00000000 0.36885246 1.0 0.00000000 0.00000000 0.37704918 1.0 0.00000000 0.00000000 0.38524590 1.0 0.00000000 0.00000000 0.39344262 1.0 0.00000000 0.00000000 0.40163934 1.0 0.00000000 0.00000000 0.40983607 1.0 0.00000000 0.00000000 0.41803279 1.0 0.00000000 0.00000000 0.42622951 1.0 0.00000000 0.00000000 0.43442623 1.0 0.00000000 0.00000000 0.44262295 1.0 0.00000000 0.00000000 0.45081967 1.0 0.00000000 0.00000000 0.45901639 1.0 0.00000000 0.00000000 0.46721311 1.0 0.00000000 0.00000000 0.47540984 1.0 0.00000000 0.00000000 0.48360656 1.0 0.00000000 0.00000000 0.49180328 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.00705769 0.00705769 0.50000000 1.0 -0.01411538 0.01411538 0.50000000 1.0 -0.02117307 0.02117307 0.50000000 1.0 -0.02117307 0.02117307 0.50000000 1.0 -0.02701243 0.02701243 0.49416065 1.0 -0.03285178 0.03285178 0.48832129 1.0 -0.03869113 0.03869113 0.48248194 1.0 -0.04453049 0.04453049 0.47664259 1.0 -0.05036984 0.05036984 0.47080324 1.0 -0.05620919 0.05620919 0.46496388 1.0 -0.06204854 0.06204854 0.45912453 1.0 -0.06788790 0.06788790 0.45328518 1.0 -0.07372725 0.07372725 0.44744583 1.0 -0.07956660 0.07956660 0.44160647 1.0 -0.08540595 0.08540595 0.43576712 1.0 -0.09124531 0.09124531 0.42992777 1.0 -0.09708466 0.09708466 0.42408841 1.0 -0.10292401 0.10292401 0.41824906 1.0 -0.10876337 0.10876337 0.41240971 1.0 -0.11460272 0.11460272 0.40657036 1.0 -0.12044207 0.12044207 0.40073100 1.0 -0.12628142 0.12628142 0.39489165 1.0 -0.13212078 0.13212078 0.38905230 1.0 -0.13796013 0.13796013 0.38321295 1.0 -0.14379948 0.14379948 0.37737359 1.0 -0.14963884 0.14963884 0.37153424 1.0 -0.15547819 0.15547819 0.36569489 1.0 -0.16131754 0.16131754 0.35985553 1.0 -0.16715689 0.16715689 0.35401618 1.0 -0.17299625 0.17299625 0.34817683 1.0 -0.17883560 0.17883560 0.34233748 1.0 -0.18467495 0.18467495 0.33649812 1.0 -0.19051430 0.19051430 0.33065877 1.0 -0.19635366 0.19635366 0.32481942 1.0 -0.20219301 0.20219301 0.31898006 1.0 -0.20803236 0.20803236 0.31314071 1.0 -0.21387172 0.21387172 0.30730136 1.0 -0.21971107 0.21971107 0.30146201 1.0 -0.22555042 0.22555042 0.29562265 1.0 -0.23138977 0.23138977 0.28978330 1.0 -0.23722913 0.23722913 0.28394395 1.0 -0.24306848 0.24306848 0.27810460 1.0 -0.24890783 0.24890783 0.27226524 1.0 -0.25474718 0.25474718 0.26642589 1.0 -0.26058654 0.26058654 0.26058654 1.0 -0.26058654 0.26058654 0.26058654 1.0 -0.25479573 0.25479573 0.25479573 1.0 -0.24900491 0.24900491 0.24900491 1.0 -0.24321410 0.24321410 0.24321410 1.0 -0.23742329 0.23742329 0.23742329 1.0 -0.23163248 0.23163248 0.23163248 1.0 -0.22584167 0.22584167 0.22584167 1.0 -0.22005085 0.22005085 0.22005085 1.0 -0.21426004 0.21426004 0.21426004 1.0 -0.20846923 0.20846923 0.20846923 1.0 -0.20267842 0.20267842 0.20267842 1.0 -0.19688761 0.19688761 0.19688761 1.0 -0.19109679 0.19109679 0.19109679 1.0 -0.18530598 0.18530598 0.18530598 1.0 -0.17951517 0.17951517 0.17951517 1.0 -0.17372436 0.17372436 0.17372436 1.0 -0.16793355 0.16793355 0.16793355 1.0 -0.16214273 0.16214273 0.16214273 1.0 -0.15635192 0.15635192 0.15635192 1.0 -0.15056111 0.15056111 0.15056111 1.0 -0.14477030 0.14477030 0.14477030 1.0 -0.13897949 0.13897949 0.13897949 1.0 -0.13318867 0.13318867 0.13318867 1.0 -0.12739786 0.12739786 0.12739786 1.0 -0.12160705 0.12160705 0.12160705 1.0 -0.11581624 0.11581624 0.11581624 1.0 -0.11002543 0.11002543 0.11002543 1.0 -0.10423461 0.10423461 0.10423461 1.0 -0.09844380 0.09844380 0.09844380 1.0 -0.09265299 0.09265299 0.09265299 1.0 -0.08686218 0.08686218 0.08686218 1.0 -0.08107137 0.08107137 0.08107137 1.0 -0.07528056 0.07528056 0.07528056 1.0 -0.06948974 0.06948974 0.06948974 1.0 -0.06369893 0.06369893 0.06369893 1.0 -0.05790812 0.05790812 0.05790812 1.0 -0.05211731 0.05211731 0.05211731 1.0 -0.04632650 0.04632650 0.04632650 1.0 -0.04053568 0.04053568 0.04053568 1.0 -0.03474487 0.03474487 0.03474487 1.0 -0.02895406 0.02895406 0.02895406 1.0 -0.02316325 0.02316325 0.02316325 1.0 -0.01737244 0.01737244 0.01737244 1.0 -0.01158162 0.01158162 0.01158162 1.0 -0.00579081 0.00579081 0.00579081 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.02777778 0.02777778 -0.02777778 1.0 0.05555556 0.05555556 -0.05555556 1.0 0.08333333 0.08333333 -0.08333333 1.0 0.11111111 0.11111111 -0.11111111 1.0 0.13888889 0.13888889 -0.13888889 1.0 0.16666667 0.16666667 -0.16666667 1.0 0.19444444 0.19444444 -0.19444444 1.0 0.22222222 0.22222222 -0.22222222 1.0 0.25000000 0.25000000 -0.25000000 1.0 0.27777778 0.27777778 -0.27777778 1.0 0.30555556 0.30555556 -0.30555556 1.0 0.33333333 0.33333333 -0.33333333 1.0 0.36111111 0.36111111 -0.36111111 1.0 0.38888889 0.38888889 -0.38888889 1.0 0.41666667 0.41666667 -0.41666667 1.0 0.44444444 0.44444444 -0.44444444 1.0 0.47222222 0.47222222 -0.47222222 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.49416065 0.50583935 -0.49416065 1.0 0.48832129 0.51167871 -0.48832129 1.0 0.48248194 0.51751806 -0.48248194 1.0 0.47664259 0.52335741 -0.47664259 1.0 0.47080324 0.52919676 -0.47080324 1.0 0.46496388 0.53503612 -0.46496388 1.0 0.45912453 0.54087547 -0.45912453 1.0 0.45328518 0.54671482 -0.45328518 1.0 0.44744583 0.55255417 -0.44744583 1.0 0.44160647 0.55839353 -0.44160647 1.0 0.43576712 0.56423288 -0.43576712 1.0 0.42992777 0.57007223 -0.42992777 1.0 0.42408841 0.57591159 -0.42408841 1.0 0.41824906 0.58175094 -0.41824906 1.0 0.41240971 0.58759029 -0.41240971 1.0 0.40657036 0.59342964 -0.40657036 1.0 0.40073100 0.59926900 -0.40073100 1.0 0.39489165 0.60510835 -0.39489165 1.0 0.38905230 0.61094770 -0.38905230 1.0 0.38321295 0.61678705 -0.38321295 1.0 0.37737359 0.62262641 -0.37737359 1.0 0.37153424 0.62846576 -0.37153424 1.0 0.36569489 0.63430511 -0.36569489 1.0 0.35985553 0.64014447 -0.35985553 1.0 0.35401618 0.64598382 -0.35401618 1.0 0.34817683 0.65182317 -0.34817683 1.0 0.34233748 0.65766252 -0.34233748 1.0 0.33649812 0.66350188 -0.33649812 1.0 0.33065877 0.66934123 -0.33065877 1.0 0.32481942 0.67518058 -0.32481942 1.0 0.31898006 0.68101994 -0.31898006 1.0 0.31314071 0.68685929 -0.31314071 1.0 0.30730136 0.69269864 -0.30730136 1.0 0.30146201 0.69853799 -0.30146201 1.0 0.29562265 0.70437735 -0.29562265 1.0 0.28978330 0.71021670 -0.28978330 1.0 0.28394395 0.71605605 -0.28394395 1.0 0.27810460 0.72189540 -0.27810460 1.0 0.27226524 0.72773476 -0.27226524 1.0 0.26642589 0.73357411 -0.26642589 1.0 0.26058654 0.73941346 -0.26058654 1.0 0.26058654 0.73941346 -0.26058654 1.0 0.23163248 0.71281197 -0.23163248 1.0 0.20267842 0.68621047 -0.20267842 1.0 0.17372436 0.65960898 -0.17372436 1.0 0.14477030 0.63300748 -0.14477030 1.0 0.11581624 0.60640598 -0.11581624 1.0 0.08686218 0.57980449 -0.08686218 1.0 0.05790812 0.55320299 -0.05790812 1.0 0.02895406 0.52660150 -0.02895406 1.0 0.00000000 0.50000000 -0.00000000 1.0 0.00000000 0.50000000 -0.00000000 1.0 0.00581395 0.49418605 0.00581395 1.0 0.01162791 0.48837209 0.01162791 1.0 0.01744186 0.48255814 0.01744186 1.0 0.02325581 0.47674419 0.02325581 1.0 0.02906977 0.47093023 0.02906977 1.0 0.03488372 0.46511628 0.03488372 1.0 0.04069767 0.45930233 0.04069767 1.0 0.04651163 0.45348837 0.04651163 1.0 0.05232558 0.44767442 0.05232558 1.0 0.05813953 0.44186047 0.05813953 1.0 0.06395349 0.43604651 0.06395349 1.0 0.06976744 0.43023256 0.06976744 1.0 0.07558140 0.42441860 0.07558140 1.0 0.08139535 0.41860465 0.08139535 1.0 0.08720930 0.41279070 0.08720930 1.0 0.09302326 0.40697674 0.09302326 1.0 0.09883721 0.40116279 0.09883721 1.0 0.10465116 0.39534884 0.10465116 1.0 0.11046512 0.38953488 0.11046512 1.0 0.11627907 0.38372093 0.11627907 1.0 0.12209302 0.37790698 0.12209302 1.0 0.12790698 0.37209302 0.12790698 1.0 0.13372093 0.36627907 0.13372093 1.0 0.13953488 0.36046512 0.13953488 1.0 0.14534884 0.35465116 0.14534884 1.0 0.15116279 0.34883721 0.15116279 1.0 0.15697674 0.34302326 0.15697674 1.0 0.16279070 0.33720930 0.16279070 1.0 0.16860465 0.33139535 0.16860465 1.0 0.17441860 0.32558140 0.17441860 1.0 0.18023256 0.31976744 0.18023256 1.0 0.18604651 0.31395349 0.18604651 1.0 0.19186047 0.30813953 0.19186047 1.0 0.19767442 0.30232558 0.19767442 1.0 0.20348837 0.29651163 0.20348837 1.0 0.20930233 0.29069767 0.20930233 1.0 0.21511628 0.28488372 0.21511628 1.0 0.22093023 0.27906977 0.22093023 1.0 0.22674419 0.27325581 0.22674419 1.0 0.23255814 0.26744186 0.23255814 1.0 0.23837209 0.26162791 0.23837209 1.0 0.24418605 0.25581395 0.24418605 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.27500000 0.27500000 0.22288269 1.0 0.30000000 0.30000000 0.19576539 1.0 0.32500000 0.32500000 0.16864808 1.0 0.35000000 0.35000000 0.14153077 1.0 0.37500000 0.37500000 0.11441346 1.0 0.40000000 0.40000000 0.08729616 1.0 0.42500000 0.42500000 0.06017885 1.0 0.45000000 0.45000000 0.03306154 1.0 0.47500000 0.47500000 0.00594423 1.0 0.50000000 0.50000000 -0.02117307 1.0 0.50000000 0.50000000 -0.02117307 1.0 0.50000000 0.50000000 -0.02942871 1.0 0.50000000 0.50000000 -0.03768435 1.0 0.50000000 0.50000000 -0.04593998 1.0 0.50000000 0.50000000 -0.05419562 1.0 0.50000000 0.50000000 -0.06245126 1.0 0.50000000 0.50000000 -0.07070689 1.0 0.50000000 0.50000000 -0.07896253 1.0 0.50000000 0.50000000 -0.08721817 1.0 0.50000000 0.50000000 -0.09547380 1.0 0.50000000 0.50000000 -0.10372944 1.0 0.50000000 0.50000000 -0.11198508 1.0 0.50000000 0.50000000 -0.12024071 1.0 0.50000000 0.50000000 -0.12849635 1.0 0.50000000 0.50000000 -0.13675199 1.0 0.50000000 0.50000000 -0.14500762 1.0 0.50000000 0.50000000 -0.15326326 1.0 0.50000000 0.50000000 -0.16151890 1.0 0.50000000 0.50000000 -0.16977453 1.0 0.50000000 0.50000000 -0.17803017 1.0 0.50000000 0.50000000 -0.18628581 1.0 0.50000000 0.50000000 -0.19454144 1.0 0.50000000 0.50000000 -0.20279708 1.0 0.50000000 0.50000000 -0.21105272 1.0 0.50000000 0.50000000 -0.21930835 1.0 0.50000000 0.50000000 -0.22756399 1.0 0.50000000 0.50000000 -0.23581963 1.0 0.50000000 0.50000000 -0.24407526 1.0 0.50000000 0.50000000 -0.25233090 1.0 0.50000000 0.50000000 -0.26058654 1.0 0.50000000 0.50000000 -0.26884217 1.0 0.50000000 0.50000000 -0.27709781 1.0 0.50000000 0.50000000 -0.28535345 1.0 0.50000000 0.50000000 -0.29360908 1.0 0.50000000 0.50000000 -0.30186472 1.0 0.50000000 0.50000000 -0.31012036 1.0 0.50000000 0.50000000 -0.31837599 1.0 0.50000000 0.50000000 -0.32663163 1.0 0.50000000 0.50000000 -0.33488727 1.0 0.50000000 0.50000000 -0.34314290 1.0 0.50000000 0.50000000 -0.35139854 1.0 0.50000000 0.50000000 -0.35965418 1.0 0.50000000 0.50000000 -0.36790981 1.0 0.50000000 0.50000000 -0.37616545 1.0 0.50000000 0.50000000 -0.38442109 1.0 0.50000000 0.50000000 -0.39267672 1.0 0.50000000 0.50000000 -0.40093236 1.0 0.50000000 0.50000000 -0.40918800 1.0 0.50000000 0.50000000 -0.41744363 1.0 0.50000000 0.50000000 -0.42569927 1.0 0.50000000 0.50000000 -0.43395491 1.0 0.50000000 0.50000000 -0.44221054 1.0 0.50000000 0.50000000 -0.45046618 1.0 0.50000000 0.50000000 -0.45872182 1.0 0.50000000 0.50000000 -0.46697745 1.0 0.50000000 0.50000000 -0.47523309 1.0 0.50000000 0.50000000 -0.48348873 1.0 0.50000000 0.50000000 -0.49174436 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.02777778 0.02777778 0.47222222 1.0 0.05555556 0.05555556 0.44444444 1.0 0.08333333 0.08333333 0.41666667 1.0 0.11111111 0.11111111 0.38888889 1.0 0.13888889 0.13888889 0.36111111 1.0 0.16666667 0.16666667 0.33333333 1.0 0.19444444 0.19444444 0.30555556 1.0 0.22222222 0.22222222 0.27777778 1.0 0.25000000 0.25000000 0.25000000 1.0