! Pwscf input file created with ciftopw.py ! Compound: Ge4Te7As2 &control calculation = 'bands' prefix = 'Ge4Te7As2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 45.6806991912889231 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.9855741942175671 celldm(5) = 0.9855741942175671 celldm(6) = 0.9855741942175671 nat = 13 ntyp = 3 ecutwfc = 32.00000000 ecutrho = 152.00000000 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 As 74.9216 As.rel-pbe-n-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 268 0.00000000 0.00000000 0.00000000 1.0 0.01111111 0.00000000 0.00000000 1.0 0.02222222 0.00000000 0.00000000 1.0 0.03333333 0.00000000 0.00000000 1.0 0.04444444 0.00000000 0.00000000 1.0 0.05555556 0.00000000 0.00000000 1.0 0.06666667 0.00000000 0.00000000 1.0 0.07777778 0.00000000 0.00000000 1.0 0.08888889 0.00000000 0.00000000 1.0 0.10000000 0.00000000 0.00000000 1.0 0.11111111 0.00000000 0.00000000 1.0 0.12222222 0.00000000 0.00000000 1.0 0.13333333 0.00000000 0.00000000 1.0 0.14444444 0.00000000 0.00000000 1.0 0.15555556 0.00000000 0.00000000 1.0 0.16666667 0.00000000 0.00000000 1.0 0.17777778 0.00000000 0.00000000 1.0 0.18888889 0.00000000 0.00000000 1.0 0.20000000 0.00000000 0.00000000 1.0 0.21111111 0.00000000 0.00000000 1.0 0.22222222 0.00000000 0.00000000 1.0 0.23333333 0.00000000 0.00000000 1.0 0.24444444 0.00000000 0.00000000 1.0 0.25555556 0.00000000 0.00000000 1.0 0.26666667 0.00000000 0.00000000 1.0 0.27777778 0.00000000 0.00000000 1.0 0.28888889 0.00000000 0.00000000 1.0 0.30000000 0.00000000 0.00000000 1.0 0.31111111 0.00000000 0.00000000 1.0 0.32222222 0.00000000 0.00000000 1.0 0.33333333 0.00000000 0.00000000 1.0 0.34444444 0.00000000 0.00000000 1.0 0.35555556 0.00000000 0.00000000 1.0 0.36666667 0.00000000 0.00000000 1.0 0.37777778 0.00000000 0.00000000 1.0 0.38888889 0.00000000 0.00000000 1.0 0.40000000 0.00000000 0.00000000 1.0 0.41111111 0.00000000 0.00000000 1.0 0.42222222 0.00000000 0.00000000 1.0 0.43333333 0.00000000 0.00000000 1.0 0.44444444 0.00000000 0.00000000 1.0 0.45555556 0.00000000 0.00000000 1.0 0.46666667 0.00000000 0.00000000 1.0 0.47777778 0.00000000 0.00000000 1.0 0.48888889 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00647250 -0.00647250 1.0 0.50000000 0.01294501 -0.01294501 1.0 0.50000000 0.01941751 -0.01941751 1.0 0.50000000 0.02589002 -0.02589002 1.0 0.50000000 0.03236252 -0.03236252 1.0 0.50000000 0.03883502 -0.03883502 1.0 0.50000000 0.04530753 -0.04530753 1.0 0.50000000 0.05178003 -0.05178003 1.0 0.50000000 0.05825253 -0.05825253 1.0 0.50000000 0.06472504 -0.06472504 1.0 0.50000000 0.07119754 -0.07119754 1.0 0.50000000 0.07767005 -0.07767005 1.0 0.50000000 0.08414255 -0.08414255 1.0 0.50000000 0.09061505 -0.09061505 1.0 0.50000000 0.09708756 -0.09708756 1.0 0.50000000 0.10356006 -0.10356006 1.0 0.50000000 0.11003256 -0.11003256 1.0 0.50000000 0.11650507 -0.11650507 1.0 0.50000000 0.12297757 -0.12297757 1.0 0.50000000 0.12945008 -0.12945008 1.0 0.50000000 0.13592258 -0.13592258 1.0 0.50000000 0.14239508 -0.14239508 1.0 0.50000000 0.14886759 -0.14886759 1.0 0.50000000 0.15534009 -0.15534009 1.0 0.50000000 0.16181259 -0.16181259 1.0 0.50000000 0.16828510 -0.16828510 1.0 0.83171490 0.50000000 0.16828510 1.0 0.82521069 0.50000000 0.17478931 1.0 0.81870647 0.50000000 0.18129353 1.0 0.81220226 0.50000000 0.18779774 1.0 0.80569805 0.50000000 0.19430195 1.0 0.79919383 0.50000000 0.20080617 1.0 0.79268962 0.50000000 0.20731038 1.0 0.78618540 0.50000000 0.21381460 1.0 0.77968119 0.50000000 0.22031881 1.0 0.77317698 0.50000000 0.22682302 1.0 0.76667276 0.50000000 0.23332724 1.0 0.76016855 0.50000000 0.23983145 1.0 0.75366434 0.50000000 0.24633566 1.0 0.74716012 0.50000000 0.25283988 1.0 0.74065591 0.50000000 0.25934409 1.0 0.73415169 0.50000000 0.26584831 1.0 0.72764748 0.50000000 0.27235252 1.0 0.72114327 0.50000000 0.27885673 1.0 0.71463905 0.50000000 0.28536095 1.0 0.70813484 0.50000000 0.29186516 1.0 0.70163063 0.50000000 0.29836937 1.0 0.69512641 0.50000000 0.30487359 1.0 0.68862220 0.50000000 0.31137780 1.0 0.68211798 0.50000000 0.31788202 1.0 0.67561377 0.50000000 0.32438623 1.0 0.66910956 0.50000000 0.33089044 1.0 0.66260534 0.50000000 0.33739466 1.0 0.65610113 0.50000000 0.34389887 1.0 0.64959692 0.50000000 0.35040308 1.0 0.64309270 0.50000000 0.35690730 1.0 0.63658849 0.50000000 0.36341151 1.0 0.63008427 0.50000000 0.36991573 1.0 0.62358006 0.50000000 0.37641994 1.0 0.61707585 0.50000000 0.38292415 1.0 0.61057163 0.50000000 0.38942837 1.0 0.60406742 0.50000000 0.39593258 1.0 0.59756321 0.50000000 0.40243679 1.0 0.59105899 0.50000000 0.40894101 1.0 0.58455478 0.50000000 0.41544522 1.0 0.57805056 0.50000000 0.42194944 1.0 0.57154635 0.50000000 0.42845365 1.0 0.56504214 0.50000000 0.43495786 1.0 0.55853792 0.50000000 0.44146208 1.0 0.55203371 0.50000000 0.44796629 1.0 0.54552950 0.50000000 0.45447050 1.0 0.53902528 0.50000000 0.46097472 1.0 0.53252107 0.50000000 0.46747893 1.0 0.52601685 0.50000000 0.47398315 1.0 0.51951264 0.50000000 0.48048736 1.0 0.51300843 0.50000000 0.48699157 1.0 0.50650421 0.50000000 0.49349579 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.42857143 0.42857143 0.42857143 1.0 0.35714286 0.35714286 0.35714286 1.0 0.28571429 0.28571429 0.28571429 1.0 0.21428571 0.21428571 0.21428571 1.0 0.14285714 0.14285714 0.14285714 1.0 0.07142857 0.07142857 0.07142857 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00642582 0.00000000 -0.00642582 1.0 0.01285164 0.00000000 -0.01285164 1.0 0.01927745 0.00000000 -0.01927745 1.0 0.02570327 0.00000000 -0.02570327 1.0 0.03212909 0.00000000 -0.03212909 1.0 0.03855491 0.00000000 -0.03855491 1.0 0.04498073 0.00000000 -0.04498073 1.0 0.05140655 0.00000000 -0.05140655 1.0 0.05783236 0.00000000 -0.05783236 1.0 0.06425818 0.00000000 -0.06425818 1.0 0.07068400 0.00000000 -0.07068400 1.0 0.07710982 0.00000000 -0.07710982 1.0 0.08353564 0.00000000 -0.08353564 1.0 0.08996146 0.00000000 -0.08996146 1.0 0.09638727 0.00000000 -0.09638727 1.0 0.10281309 0.00000000 -0.10281309 1.0 0.10923891 0.00000000 -0.10923891 1.0 0.11566473 0.00000000 -0.11566473 1.0 0.12209055 0.00000000 -0.12209055 1.0 0.12851637 0.00000000 -0.12851637 1.0 0.13494218 0.00000000 -0.13494218 1.0 0.14136800 0.00000000 -0.14136800 1.0 0.14779382 0.00000000 -0.14779382 1.0 0.15421964 0.00000000 -0.15421964 1.0 0.16064546 0.00000000 -0.16064546 1.0 0.16707127 0.00000000 -0.16707127 1.0 0.17349709 0.00000000 -0.17349709 1.0 0.17992291 0.00000000 -0.17992291 1.0 0.18634873 0.00000000 -0.18634873 1.0 0.19277455 0.00000000 -0.19277455 1.0 0.19920037 0.00000000 -0.19920037 1.0 0.20562618 0.00000000 -0.20562618 1.0 0.21205200 0.00000000 -0.21205200 1.0 0.21847782 0.00000000 -0.21847782 1.0 0.22490364 0.00000000 -0.22490364 1.0 0.23132946 0.00000000 -0.23132946 1.0 0.23775528 0.00000000 -0.23775528 1.0 0.24418109 0.00000000 -0.24418109 1.0 0.25060691 0.00000000 -0.25060691 1.0 0.25703273 0.00000000 -0.25703273 1.0 0.26345855 0.00000000 -0.26345855 1.0 0.26988437 0.00000000 -0.26988437 1.0 0.27631019 0.00000000 -0.27631019 1.0 0.28273600 0.00000000 -0.28273600 1.0 0.28916182 0.00000000 -0.28916182 1.0 0.29558764 0.00000000 -0.29558764 1.0 0.30201346 0.00000000 -0.30201346 1.0 0.30843928 0.00000000 -0.30843928 1.0 0.31486509 0.00000000 -0.31486509 1.0 0.32129091 0.00000000 -0.32129091 1.0 0.32771673 0.00000000 -0.32771673 1.0 0.33414255 0.00000000 -0.33414255 1.0 0.66585745 0.33414255 0.00000000 1.0 0.65947832 0.34052168 0.00000000 1.0 0.65309919 0.34690081 0.00000000 1.0 0.64672005 0.35327995 0.00000000 1.0 0.64034092 0.35965908 0.00000000 1.0 0.63396179 0.36603821 0.00000000 1.0 0.62758265 0.37241735 0.00000000 1.0 0.62120352 0.37879648 0.00000000 1.0 0.61482439 0.38517561 0.00000000 1.0 0.60844526 0.39155474 0.00000000 1.0 0.60206612 0.39793388 0.00000000 1.0 0.59568699 0.40431301 0.00000000 1.0 0.58930786 0.41069214 0.00000000 1.0 0.58292873 0.41707127 0.00000000 1.0 0.57654959 0.42345041 0.00000000 1.0 0.57017046 0.42982954 0.00000000 1.0 0.56379133 0.43620867 0.00000000 1.0 0.55741219 0.44258781 0.00000000 1.0 0.55103306 0.44896694 0.00000000 1.0 0.54465393 0.45534607 0.00000000 1.0 0.53827480 0.46172520 0.00000000 1.0 0.53189566 0.46810434 0.00000000 1.0 0.52551653 0.47448347 0.00000000 1.0 0.51913740 0.48086260 0.00000000 1.0 0.51275827 0.48724173 0.00000000 1.0 0.50637913 0.49362087 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.55528582 0.55528582 0.05609503 1.0 0.61057163 0.61057163 0.11219007 1.0 0.66585745 0.66585745 0.16828510 1.0 0.66585745 0.66585745 0.16828510 1.0 0.66208796 0.66208796 0.17582407 1.0 0.65831848 0.65831848 0.18336305 1.0 0.65454899 0.65454899 0.19090202 1.0 0.65077950 0.65077950 0.19844100 1.0 0.64701001 0.64701001 0.20597997 1.0 0.64324053 0.64324053 0.21351895 1.0 0.63947104 0.63947104 0.22105792 1.0 0.63570155 0.63570155 0.22859690 1.0 0.63193206 0.63193206 0.23613587 1.0 0.62816258 0.62816258 0.24367485 1.0 0.62439309 0.62439309 0.25121382 1.0 0.62062360 0.62062360 0.25875280 1.0 0.61685411 0.61685411 0.26629177 1.0 0.61308463 0.61308463 0.27383075 1.0 0.60931514 0.60931514 0.28136972 1.0 0.60554565 0.60554565 0.28890870 1.0 0.60177616 0.60177616 0.29644767 1.0 0.59800668 0.59800668 0.30398665 1.0 0.59423719 0.59423719 0.31152562 1.0 0.59046770 0.59046770 0.31906460 1.0 0.58669821 0.58669821 0.32660357 1.0 0.58292873 0.58292873 0.33414255 1.0 0.57915924 0.57915924 0.34168152 1.0 0.57538975 0.57538975 0.34922050 1.0 0.57162026 0.57162026 0.35675947 1.0 0.56785078 0.56785078 0.36429845 1.0 0.56408129 0.56408129 0.37183742 1.0 0.56031180 0.56031180 0.37937640 1.0 0.55654231 0.55654231 0.38691537 1.0 0.55277283 0.55277283 0.39445435 1.0 0.54900334 0.54900334 0.40199332 1.0 0.54523385 0.54523385 0.40953230 1.0 0.54146436 0.54146436 0.41707127 1.0 0.53769488 0.53769488 0.42461025 1.0 0.53392539 0.53392539 0.43214922 1.0 0.53015590 0.53015590 0.43968820 1.0 0.52638641 0.52638641 0.44722717 1.0 0.52261693 0.52261693 0.45476615 1.0 0.51884744 0.51884744 0.46230512 1.0 0.51507795 0.51507795 0.46984410 1.0 0.51130846 0.51130846 0.47738307 1.0 0.50753898 0.50753898 0.48492205 1.0 0.50376949 0.50376949 0.49246102 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.56634298 0.06682851 0.06682851 1.0 0.63268596 0.13365702 0.13365702 1.0 0.69902894 0.20048553 0.20048553 1.0 0.76537192 0.26731404 0.26731404 1.0 0.83171490 0.33414255 0.33414255 1.0