! Pwscf input file created with ciftopw.py ! Compound: Ba2InSbSe5 &control calculation = 'bands' prefix = 'Ba2InSbSe5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 18.3779629171571379 celldm(2) = 1.0000000000000002 celldm(3) = 1.3402295266158959 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.9020241035341138 nat = 18 ntyp = 4 ecutwfc = 41.00000000 ecutrho = 242.00000000 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 Ba 137.3270 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF In 114.8180 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF Sb 121.7600 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 264 0.00000000 0.00000000 0.00000000 1.0 0.00674046 0.00674046 0.00000000 1.0 0.01348092 0.01348092 0.00000000 1.0 0.02022137 0.02022137 0.00000000 1.0 0.02696183 0.02696183 0.00000000 1.0 0.03370229 0.03370229 0.00000000 1.0 0.04044275 0.04044275 0.00000000 1.0 0.04718320 0.04718320 0.00000000 1.0 0.05392366 0.05392366 0.00000000 1.0 0.06066412 0.06066412 0.00000000 1.0 0.06740458 0.06740458 0.00000000 1.0 0.07414503 0.07414503 0.00000000 1.0 0.08088549 0.08088549 0.00000000 1.0 0.08762595 0.08762595 0.00000000 1.0 0.09436641 0.09436641 0.00000000 1.0 0.10110686 0.10110686 0.00000000 1.0 0.10784732 0.10784732 0.00000000 1.0 0.11458778 0.11458778 0.00000000 1.0 0.12132824 0.12132824 0.00000000 1.0 0.12806869 0.12806869 0.00000000 1.0 0.13480915 0.13480915 0.00000000 1.0 0.14154961 0.14154961 0.00000000 1.0 0.14829007 0.14829007 0.00000000 1.0 0.15503052 0.15503052 0.00000000 1.0 0.16177098 0.16177098 0.00000000 1.0 0.16851144 0.16851144 0.00000000 1.0 0.17525190 0.17525190 0.00000000 1.0 0.18199236 0.18199236 0.00000000 1.0 0.18873281 0.18873281 0.00000000 1.0 0.19547327 0.19547327 0.00000000 1.0 0.20221373 0.20221373 0.00000000 1.0 0.20895419 0.20895419 0.00000000 1.0 0.21569464 0.21569464 0.00000000 1.0 0.22243510 0.22243510 0.00000000 1.0 0.22917556 0.22917556 0.00000000 1.0 0.23591602 0.23591602 0.00000000 1.0 0.24265647 0.24265647 0.00000000 1.0 0.24939693 0.24939693 0.00000000 1.0 0.25613739 0.25613739 0.00000000 1.0 0.26287785 0.26287785 0.00000000 1.0 0.26287785 0.26287785 0.00000000 1.0 0.23366920 0.28922475 0.00000000 1.0 0.20446055 0.31557166 0.00000000 1.0 0.17525190 0.34191856 0.00000000 1.0 0.14604325 0.36826547 0.00000000 1.0 0.11683460 0.39461238 0.00000000 1.0 0.08762595 0.42095928 0.00000000 1.0 0.05841730 0.44730619 0.00000000 1.0 0.02920865 0.47365309 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.03846154 1.0 0.00000000 0.50000000 0.07692308 1.0 0.00000000 0.50000000 0.11538462 1.0 0.00000000 0.50000000 0.15384615 1.0 0.00000000 0.50000000 0.19230769 1.0 0.00000000 0.50000000 0.23076923 1.0 0.00000000 0.50000000 0.26923077 1.0 0.00000000 0.50000000 0.30769231 1.0 0.00000000 0.50000000 0.34615385 1.0 0.00000000 0.50000000 0.38461538 1.0 0.00000000 0.50000000 0.42307692 1.0 0.00000000 0.50000000 0.46153846 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.02920865 0.47365309 0.50000000 1.0 0.05841730 0.44730619 0.50000000 1.0 0.08762595 0.42095928 0.50000000 1.0 0.11683460 0.39461238 0.50000000 1.0 0.14604325 0.36826547 0.50000000 1.0 0.17525190 0.34191856 0.50000000 1.0 0.20446055 0.31557166 0.50000000 1.0 0.23366920 0.28922475 0.50000000 1.0 0.26287785 0.26287785 0.50000000 1.0 0.26287785 0.26287785 0.50000000 1.0 0.25613739 0.25613739 0.50000000 1.0 0.24939693 0.24939693 0.50000000 1.0 0.24265647 0.24265647 0.50000000 1.0 0.23591602 0.23591602 0.50000000 1.0 0.22917556 0.22917556 0.50000000 1.0 0.22243510 0.22243510 0.50000000 1.0 0.21569464 0.21569464 0.50000000 1.0 0.20895419 0.20895419 0.50000000 1.0 0.20221373 0.20221373 0.50000000 1.0 0.19547327 0.19547327 0.50000000 1.0 0.18873281 0.18873281 0.50000000 1.0 0.18199236 0.18199236 0.50000000 1.0 0.17525190 0.17525190 0.50000000 1.0 0.16851144 0.16851144 0.50000000 1.0 0.16177098 0.16177098 0.50000000 1.0 0.15503052 0.15503052 0.50000000 1.0 0.14829007 0.14829007 0.50000000 1.0 0.14154961 0.14154961 0.50000000 1.0 0.13480915 0.13480915 0.50000000 1.0 0.12806869 0.12806869 0.50000000 1.0 0.12132824 0.12132824 0.50000000 1.0 0.11458778 0.11458778 0.50000000 1.0 0.10784732 0.10784732 0.50000000 1.0 0.10110686 0.10110686 0.50000000 1.0 0.09436641 0.09436641 0.50000000 1.0 0.08762595 0.08762595 0.50000000 1.0 0.08088549 0.08088549 0.50000000 1.0 0.07414503 0.07414503 0.50000000 1.0 0.06740458 0.06740458 0.50000000 1.0 0.06066412 0.06066412 0.50000000 1.0 0.05392366 0.05392366 0.50000000 1.0 0.04718320 0.04718320 0.50000000 1.0 0.04044275 0.04044275 0.50000000 1.0 0.03370229 0.03370229 0.50000000 1.0 0.02696183 0.02696183 0.50000000 1.0 0.02022137 0.02022137 0.50000000 1.0 0.01348092 0.01348092 0.50000000 1.0 0.00674046 0.00674046 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.46153846 1.0 -0.00000000 0.00000000 0.42307692 1.0 0.00000000 0.00000000 0.38461538 1.0 0.00000000 0.00000000 0.34615385 1.0 0.00000000 0.00000000 0.30769231 1.0 0.00000000 0.00000000 0.26923077 1.0 0.00000000 0.00000000 0.23076923 1.0 0.00000000 0.00000000 0.19230769 1.0 0.00000000 0.00000000 0.15384615 1.0 0.00000000 -0.00000000 0.11538462 1.0 -0.00000000 0.00000000 0.07692308 1.0 0.00000000 -0.00000000 0.03846154 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.02941176 0.02941176 0.00000000 1.0 -0.05882353 0.05882353 0.00000000 1.0 -0.08823529 0.08823529 0.00000000 1.0 -0.11764706 0.11764706 0.00000000 1.0 -0.14705882 0.14705882 0.00000000 1.0 -0.17647059 0.17647059 0.00000000 1.0 -0.20588235 0.20588235 0.00000000 1.0 -0.23529412 0.23529412 0.00000000 1.0 -0.26470588 0.26470588 0.00000000 1.0 -0.29411765 0.29411765 0.00000000 1.0 -0.32352941 0.32352941 0.00000000 1.0 -0.35294118 0.35294118 0.00000000 1.0 -0.38235294 0.38235294 0.00000000 1.0 -0.41176471 0.41176471 0.00000000 1.0 -0.44117647 0.44117647 0.00000000 1.0 -0.47058824 0.47058824 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.49322508 0.50677492 0.00000000 1.0 -0.48645016 0.51354984 0.00000000 1.0 -0.47967524 0.52032476 0.00000000 1.0 -0.47290033 0.52709967 0.00000000 1.0 -0.46612541 0.53387459 0.00000000 1.0 -0.45935049 0.54064951 0.00000000 1.0 -0.45257557 0.54742443 0.00000000 1.0 -0.44580065 0.55419935 0.00000000 1.0 -0.43902573 0.56097427 0.00000000 1.0 -0.43225081 0.56774919 0.00000000 1.0 -0.42547589 0.57452411 0.00000000 1.0 -0.41870098 0.58129902 0.00000000 1.0 -0.41192606 0.58807394 0.00000000 1.0 -0.40515114 0.59484886 0.00000000 1.0 -0.39837622 0.60162378 0.00000000 1.0 -0.39160130 0.60839870 0.00000000 1.0 -0.38482638 0.61517362 0.00000000 1.0 -0.37805146 0.62194854 0.00000000 1.0 -0.37127655 0.62872345 0.00000000 1.0 -0.36450163 0.63549837 0.00000000 1.0 -0.35772671 0.64227329 0.00000000 1.0 -0.35095179 0.64904821 0.00000000 1.0 -0.34417687 0.65582313 0.00000000 1.0 -0.33740195 0.66259805 0.00000000 1.0 -0.33062703 0.66937297 0.00000000 1.0 -0.32385211 0.67614789 0.00000000 1.0 -0.31707720 0.68292280 0.00000000 1.0 -0.31030228 0.68969772 0.00000000 1.0 -0.30352736 0.69647264 0.00000000 1.0 -0.29675244 0.70324756 0.00000000 1.0 -0.28997752 0.71002248 0.00000000 1.0 -0.28320260 0.71679740 0.00000000 1.0 -0.27642768 0.72357232 0.00000000 1.0 -0.26965277 0.73034723 0.00000000 1.0 -0.26287785 0.73712215 0.00000000 1.0 -0.26287785 0.73712215 0.00000000 1.0 -0.26287785 0.73712215 0.03846154 1.0 -0.26287785 0.73712215 0.07692308 1.0 -0.26287785 0.73712215 0.11538462 1.0 -0.26287785 0.73712215 0.15384615 1.0 -0.26287785 0.73712215 0.19230769 1.0 -0.26287785 0.73712215 0.23076923 1.0 -0.26287785 0.73712215 0.26923077 1.0 -0.26287785 0.73712215 0.30769231 1.0 -0.26287785 0.73712215 0.34615385 1.0 -0.26287785 0.73712215 0.38461538 1.0 -0.26287785 0.73712215 0.42307692 1.0 -0.26287785 0.73712215 0.46153846 1.0 -0.26287785 0.73712215 0.50000000 1.0 -0.26287785 0.73712215 0.50000000 1.0 -0.26965277 0.73034723 0.50000000 1.0 -0.27642768 0.72357232 0.50000000 1.0 -0.28320260 0.71679740 0.50000000 1.0 -0.28997752 0.71002248 0.50000000 1.0 -0.29675244 0.70324756 0.50000000 1.0 -0.30352736 0.69647264 0.50000000 1.0 -0.31030228 0.68969772 0.50000000 1.0 -0.31707720 0.68292280 0.50000000 1.0 -0.32385211 0.67614789 0.50000000 1.0 -0.33062703 0.66937297 0.50000000 1.0 -0.33740195 0.66259805 0.50000000 1.0 -0.34417687 0.65582313 0.50000000 1.0 -0.35095179 0.64904821 0.50000000 1.0 -0.35772671 0.64227329 0.50000000 1.0 -0.36450163 0.63549837 0.50000000 1.0 -0.37127655 0.62872345 0.50000000 1.0 -0.37805146 0.62194854 0.50000000 1.0 -0.38482638 0.61517362 0.50000000 1.0 -0.39160130 0.60839870 0.50000000 1.0 -0.39837622 0.60162378 0.50000000 1.0 -0.40515114 0.59484886 0.50000000 1.0 -0.41192606 0.58807394 0.50000000 1.0 -0.41870098 0.58129902 0.50000000 1.0 -0.42547589 0.57452411 0.50000000 1.0 -0.43225081 0.56774919 0.50000000 1.0 -0.43902573 0.56097427 0.50000000 1.0 -0.44580065 0.55419935 0.50000000 1.0 -0.45257557 0.54742443 0.50000000 1.0 -0.45935049 0.54064951 0.50000000 1.0 -0.46612541 0.53387459 0.50000000 1.0 -0.47290033 0.52709967 0.50000000 1.0 -0.47967524 0.52032476 0.50000000 1.0 -0.48645016 0.51354984 0.50000000 1.0 -0.49322508 0.50677492 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.46153846 1.0 -0.50000000 0.50000000 0.42307692 1.0 -0.50000000 0.50000000 0.38461538 1.0 -0.50000000 0.50000000 0.34615385 1.0 -0.50000000 0.50000000 0.30769231 1.0 -0.50000000 0.50000000 0.26923077 1.0 -0.50000000 0.50000000 0.23076923 1.0 -0.50000000 0.50000000 0.19230769 1.0 -0.50000000 0.50000000 0.15384615 1.0 -0.50000000 0.50000000 0.11538462 1.0 -0.50000000 0.50000000 0.07692308 1.0 -0.50000000 0.50000000 0.03846154 1.0 -0.50000000 0.50000000 0.00000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.02941176 0.02941176 0.50000000 1.0 -0.05882353 0.05882353 0.50000000 1.0 -0.08823529 0.08823529 0.50000000 1.0 -0.11764706 0.11764706 0.50000000 1.0 -0.14705882 0.14705882 0.50000000 1.0 -0.17647059 0.17647059 0.50000000 1.0 -0.20588235 0.20588235 0.50000000 1.0 -0.23529412 0.23529412 0.50000000 1.0 -0.26470588 0.26470588 0.50000000 1.0 -0.29411765 0.29411765 0.50000000 1.0 -0.32352941 0.32352941 0.50000000 1.0 -0.35294118 0.35294118 0.50000000 1.0 -0.38235294 0.38235294 0.50000000 1.0 -0.41176471 0.41176471 0.50000000 1.0 -0.44117647 0.44117647 0.50000000 1.0 -0.47058824 0.47058824 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0