! Pwscf input file created with ciftopw.py ! Compound: Ni3(PbSe)2 &control calculation = 'bands' prefix = 'Ni3xPbSex2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.8899239568102981 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = 0.5251746299612957 celldm(5) = 0.5251746299612957 celldm(6) = 0.5251746299612957 nat = 7 ntyp = 3 ecutwfc = 47.00000000 ecutrho = 236.00000000 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 Pb 207.2000 Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Ni 58.6934 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 254 0.00000000 0.00000000 0.00000000 1.0 0.01428571 -0.00000000 0.00000000 1.0 0.02857143 -0.00000000 0.00000000 1.0 0.04285714 0.00000000 0.00000000 1.0 0.05714286 -0.00000000 0.00000000 1.0 0.07142857 0.00000000 0.00000000 1.0 0.08571429 0.00000000 0.00000000 1.0 0.10000000 0.00000000 0.00000000 1.0 0.11428571 -0.00000000 0.00000000 1.0 0.12857143 -0.00000000 0.00000000 1.0 0.14285714 0.00000000 0.00000000 1.0 0.15714286 0.00000000 0.00000000 1.0 0.17142857 0.00000000 0.00000000 1.0 0.18571429 -0.00000000 0.00000000 1.0 0.20000000 0.00000000 0.00000000 1.0 0.21428571 -0.00000000 0.00000000 1.0 0.22857143 -0.00000000 0.00000000 1.0 0.24285714 -0.00000000 -0.00000000 1.0 0.25714286 -0.00000000 0.00000000 1.0 0.27142857 0.00000000 0.00000000 1.0 0.28571429 0.00000000 0.00000000 1.0 0.30000000 -0.00000000 0.00000000 1.0 0.31428571 0.00000000 0.00000000 1.0 0.32857143 0.00000000 -0.00000000 1.0 0.34285714 0.00000000 0.00000000 1.0 0.35714286 -0.00000000 0.00000000 1.0 0.37142857 -0.00000000 0.00000000 1.0 0.38571429 -0.00000000 -0.00000000 1.0 0.40000000 0.00000000 0.00000000 1.0 0.41428571 0.00000000 0.00000000 1.0 0.42857143 -0.00000000 0.00000000 1.0 0.44285714 -0.00000000 0.00000000 1.0 0.45714286 -0.00000000 0.00000000 1.0 0.47142857 -0.00000000 0.00000000 1.0 0.48571429 -0.00000000 -0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00870932 -0.00870932 1.0 0.50000000 0.01741864 -0.01741864 1.0 0.50000000 0.02612795 -0.02612795 1.0 0.50000000 0.03483727 -0.03483727 1.0 0.50000000 0.04354659 -0.04354659 1.0 0.50000000 0.05225591 -0.05225591 1.0 0.50000000 0.06096522 -0.06096522 1.0 0.50000000 0.06967454 -0.06967454 1.0 0.50000000 0.07838386 -0.07838386 1.0 0.50000000 0.08709318 -0.08709318 1.0 0.50000000 0.09580249 -0.09580249 1.0 0.50000000 0.10451181 -0.10451181 1.0 0.50000000 0.11322113 -0.11322113 1.0 0.50000000 0.12193045 -0.12193045 1.0 0.50000000 0.13063976 -0.13063976 1.0 0.50000000 0.13934908 -0.13934908 1.0 0.50000000 0.14805840 -0.14805840 1.0 0.50000000 0.15676772 -0.15676772 1.0 0.50000000 0.16547703 -0.16547703 1.0 0.50000000 0.17418635 -0.17418635 1.0 0.50000000 0.18289567 -0.18289567 1.0 0.50000000 0.19160499 -0.19160499 1.0 0.50000000 0.20031430 -0.20031430 1.0 0.50000000 0.20902362 -0.20902362 1.0 0.50000000 0.21773294 -0.21773294 1.0 0.50000000 0.22644226 -0.22644226 1.0 0.50000000 0.23515157 -0.23515157 1.0 0.50000000 0.24386089 -0.24386089 1.0 0.75613911 0.50000000 0.24386089 1.0 0.74730672 0.50000000 0.25269328 1.0 0.73847434 0.50000000 0.26152566 1.0 0.72964196 0.50000000 0.27035804 1.0 0.72080958 0.50000000 0.27919042 1.0 0.71197719 0.50000000 0.28802281 1.0 0.70314481 0.50000000 0.29685519 1.0 0.69431243 0.50000000 0.30568757 1.0 0.68548004 0.50000000 0.31451996 1.0 0.67664766 0.50000000 0.32335234 1.0 0.66781528 0.50000000 0.33218472 1.0 0.65898289 0.50000000 0.34101711 1.0 0.65015051 0.50000000 0.34984949 1.0 0.64131813 0.50000000 0.35868187 1.0 0.63248575 0.50000000 0.36751425 1.0 0.62365336 0.50000000 0.37634664 1.0 0.61482098 0.50000000 0.38517902 1.0 0.60598860 0.50000000 0.39401140 1.0 0.59715621 0.50000000 0.40284379 1.0 0.58832383 0.50000000 0.41167617 1.0 0.57949145 0.50000000 0.42050855 1.0 0.57065906 0.50000000 0.42934094 1.0 0.56182668 0.50000000 0.43817332 1.0 0.55299430 0.50000000 0.44700570 1.0 0.54416192 0.50000000 0.45583808 1.0 0.53532953 0.50000000 0.46467047 1.0 0.52649715 0.50000000 0.47350285 1.0 0.51766477 0.50000000 0.48233523 1.0 0.50883238 0.50000000 0.49116762 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.48484848 0.48484848 0.48484848 1.0 0.46969697 0.46969697 0.46969697 1.0 0.45454545 0.45454545 0.45454545 1.0 0.43939394 0.43939394 0.43939394 1.0 0.42424242 0.42424242 0.42424242 1.0 0.40909091 0.40909091 0.40909091 1.0 0.39393939 0.39393939 0.39393939 1.0 0.37878788 0.37878788 0.37878788 1.0 0.36363636 0.36363636 0.36363636 1.0 0.34848485 0.34848485 0.34848485 1.0 0.33333333 0.33333333 0.33333333 1.0 0.31818182 0.31818182 0.31818182 1.0 0.30303030 0.30303030 0.30303030 1.0 0.28787879 0.28787879 0.28787879 1.0 0.27272727 0.27272727 0.27272727 1.0 0.25757576 0.25757576 0.25757576 1.0 0.24242424 0.24242424 0.24242424 1.0 0.22727273 0.22727273 0.22727273 1.0 0.21212121 0.21212121 0.21212121 1.0 0.19696970 0.19696970 0.19696970 1.0 0.18181818 0.18181818 0.18181818 1.0 0.16666667 0.16666667 0.16666667 1.0 0.15151515 0.15151515 0.15151515 1.0 0.13636364 0.13636364 0.13636364 1.0 0.12121212 0.12121212 0.12121212 1.0 0.10606061 0.10606061 0.10606061 1.0 0.09090909 0.09090909 0.09090909 1.0 0.07575758 0.07575758 0.07575758 1.0 0.06060606 0.06060606 0.06060606 1.0 0.04545455 0.04545455 0.04545455 1.0 0.03030303 0.03030303 0.03030303 1.0 0.01515152 0.01515152 0.01515152 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00885549 0.00000000 -0.00885549 1.0 0.01771097 0.00000000 -0.01771097 1.0 0.02656646 0.00000000 -0.02656646 1.0 0.03542195 0.00000000 -0.03542195 1.0 0.04427743 0.00000000 -0.04427743 1.0 0.05313292 0.00000000 -0.05313292 1.0 0.06198841 0.00000000 -0.06198841 1.0 0.07084389 0.00000000 -0.07084389 1.0 0.07969938 0.00000000 -0.07969938 1.0 0.08855487 0.00000000 -0.08855487 1.0 0.09741035 0.00000000 -0.09741035 1.0 0.10626584 0.00000000 -0.10626584 1.0 0.11512133 0.00000000 -0.11512133 1.0 0.12397682 0.00000000 -0.12397682 1.0 0.13283230 0.00000000 -0.13283230 1.0 0.14168779 0.00000000 -0.14168779 1.0 0.15054328 0.00000000 -0.15054328 1.0 0.15939876 0.00000000 -0.15939876 1.0 0.16825425 0.00000000 -0.16825425 1.0 0.17710974 0.00000000 -0.17710974 1.0 0.18596522 0.00000000 -0.18596522 1.0 0.19482071 0.00000000 -0.19482071 1.0 0.20367620 0.00000000 -0.20367620 1.0 0.21253168 0.00000000 -0.21253168 1.0 0.22138717 0.00000000 -0.22138717 1.0 0.23024266 0.00000000 -0.23024266 1.0 0.23909814 0.00000000 -0.23909814 1.0 0.24795363 0.00000000 -0.24795363 1.0 0.25680912 -0.00000000 -0.25680912 1.0 0.26566460 0.00000000 -0.26566460 1.0 0.27452009 0.00000000 -0.27452009 1.0 0.28337558 0.00000000 -0.28337558 1.0 0.29223106 0.00000000 -0.29223106 1.0 0.30108655 0.00000000 -0.30108655 1.0 0.30994204 0.00000000 -0.30994204 1.0 0.31879753 0.00000000 -0.31879753 1.0 0.32765301 0.00000000 -0.32765301 1.0 0.33650850 0.00000000 -0.33650850 1.0 0.34536399 0.00000000 -0.34536399 1.0 0.35421947 0.00000000 -0.35421947 1.0 0.36307496 0.00000000 -0.36307496 1.0 0.37193045 0.00000000 -0.37193045 1.0 0.62806955 0.37193045 -0.00000000 1.0 0.61953158 0.38046842 -0.00000000 1.0 0.61099361 0.38900639 -0.00000000 1.0 0.60245564 0.39754436 -0.00000000 1.0 0.59391767 0.40608233 -0.00000000 1.0 0.58537970 0.41462030 -0.00000000 1.0 0.57684173 0.42315827 -0.00000000 1.0 0.56830376 0.43169624 -0.00000000 1.0 0.55976579 0.44023421 0.00000000 1.0 0.55122782 0.44877218 0.00000000 1.0 0.54268985 0.45731015 0.00000000 1.0 0.53415188 0.46584812 0.00000000 1.0 0.52561391 0.47438609 0.00000000 1.0 0.51707594 0.48292406 0.00000000 1.0 0.50853797 0.49146203 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50914783 0.50914783 0.01741864 1.0 0.51829565 0.51829565 0.03483727 1.0 0.52744348 0.52744348 0.05225591 1.0 0.53659130 0.53659130 0.06967454 1.0 0.54573913 0.54573913 0.08709318 1.0 0.55488695 0.55488695 0.10451181 1.0 0.56403478 0.56403478 0.12193045 1.0 0.57318260 0.57318260 0.13934908 1.0 0.58233043 0.58233043 0.15676772 1.0 0.59147825 0.59147825 0.17418635 1.0 0.60062608 0.60062608 0.19160499 1.0 0.60977390 0.60977390 0.20902362 1.0 0.61892173 0.61892173 0.22644226 1.0 0.62806955 0.62806955 0.24386089 1.0 0.62806955 0.62806955 0.24386089 1.0 0.62294677 0.62294677 0.25410646 1.0 0.61782399 0.61782399 0.26435202 1.0 0.61270121 0.61270121 0.27459759 1.0 0.60757843 0.60757843 0.28484315 1.0 0.60245564 0.60245564 0.29508871 1.0 0.59733286 0.59733286 0.30533428 1.0 0.59221008 0.59221008 0.31557984 1.0 0.58708730 0.58708730 0.32582541 1.0 0.58196451 0.58196451 0.33607097 1.0 0.57684173 0.57684173 0.34631654 1.0 0.57171895 0.57171895 0.35656210 1.0 0.56659617 0.56659617 0.36680766 1.0 0.56147339 0.56147339 0.37705323 1.0 0.55635060 0.55635060 0.38729879 1.0 0.55122782 0.55122782 0.39754436 1.0 0.54610504 0.54610504 0.40778992 1.0 0.54098226 0.54098226 0.41803549 1.0 0.53585948 0.53585948 0.42828105 1.0 0.53073669 0.53073669 0.43852661 1.0 0.52561391 0.52561391 0.44877218 1.0 0.52049113 0.52049113 0.45901774 1.0 0.51536835 0.51536835 0.46926331 1.0 0.51024556 0.51024556 0.47950887 1.0 0.50512278 0.50512278 0.48975444 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.51067246 0.01549710 0.01549710 1.0 0.52134493 0.03099420 0.03099420 1.0 0.53201739 0.04649131 0.04649131 1.0 0.54268985 0.06198841 0.06198841 1.0 0.55336231 0.07748551 0.07748551 1.0 0.56403478 0.09298261 0.09298261 1.0 0.57470724 0.10847971 0.10847971 1.0 0.58537970 0.12397682 0.12397682 1.0 0.59605217 0.13947392 0.13947392 1.0 0.60672463 0.15497102 0.15497102 1.0 0.61739709 0.17046812 0.17046812 1.0 0.62806955 0.18596522 0.18596522 1.0 0.63874202 0.20146232 0.20146232 1.0 0.64941448 0.21695943 0.21695943 1.0 0.66008694 0.23245653 0.23245653 1.0 0.67075941 0.24795363 0.24795363 1.0 0.68143187 0.26345073 0.26345073 1.0 0.69210433 0.27894783 0.27894783 1.0 0.70277679 0.29444494 0.29444494 1.0 0.71344926 0.30994204 0.30994204 1.0 0.72412172 0.32543914 0.32543914 1.0 0.73479418 0.34093624 0.34093624 1.0 0.74546664 0.35643334 0.35643334 1.0 0.75613911 0.37193045 0.37193045 1.0