! Pwscf input file created with ciftopw.py ! Compound: NiSO4 &control calculation = 'bands' prefix = 'NiSO4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.8671749429106459 celldm(2) = 1.0000000000000002 celldm(3) = 1.3507214412023913 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.3965317001265873 nat = 12 ntyp = 3 ecutwfc = 47.00000000 ecutrho = 324.00000000 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 S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ni 58.6934 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 366 0.00000000 0.00000000 0.00000000 1.0 0.00813704 0.00813704 0.00000000 1.0 0.01627408 0.01627408 0.00000000 1.0 0.02441112 0.02441112 0.00000000 1.0 0.03254817 0.03254817 0.00000000 1.0 0.04068521 0.04068521 0.00000000 1.0 0.04882225 0.04882225 0.00000000 1.0 0.05695929 0.05695929 0.00000000 1.0 0.06509633 0.06509633 0.00000000 1.0 0.07323337 0.07323337 0.00000000 1.0 0.08137041 0.08137041 0.00000000 1.0 0.08950746 0.08950746 0.00000000 1.0 0.09764450 0.09764450 0.00000000 1.0 0.10578154 0.10578154 0.00000000 1.0 0.11391858 0.11391858 0.00000000 1.0 0.12205562 0.12205562 0.00000000 1.0 0.13019266 0.13019266 0.00000000 1.0 0.13832971 0.13832971 0.00000000 1.0 0.14646675 0.14646675 0.00000000 1.0 0.15460379 0.15460379 0.00000000 1.0 0.16274083 0.16274083 0.00000000 1.0 0.17087787 0.17087787 0.00000000 1.0 0.17901491 0.17901491 0.00000000 1.0 0.18715195 0.18715195 0.00000000 1.0 0.19528900 0.19528900 0.00000000 1.0 0.20342604 0.20342604 0.00000000 1.0 0.21156308 0.21156308 0.00000000 1.0 0.21970012 0.21970012 0.00000000 1.0 0.22783716 0.22783716 0.00000000 1.0 0.23597420 0.23597420 0.00000000 1.0 0.24411124 0.24411124 0.00000000 1.0 0.25224829 0.25224829 0.00000000 1.0 0.26038533 0.26038533 0.00000000 1.0 0.26852237 0.26852237 0.00000000 1.0 0.27665941 0.27665941 0.00000000 1.0 0.28479645 0.28479645 0.00000000 1.0 0.29293349 0.29293349 0.00000000 1.0 0.30107053 0.30107053 0.00000000 1.0 0.30920758 0.30920758 0.00000000 1.0 0.31734462 0.31734462 0.00000000 1.0 0.32548166 0.32548166 0.00000000 1.0 0.33361870 0.33361870 0.00000000 1.0 0.34175574 0.34175574 0.00000000 1.0 0.34989278 0.34989278 0.00000000 1.0 0.35802982 0.35802982 0.00000000 1.0 0.35802982 0.35802982 0.00000000 1.0 0.34311192 0.36394525 0.00000000 1.0 0.32819401 0.36986067 0.00000000 1.0 0.31327610 0.37577610 0.00000000 1.0 0.29835819 0.38169152 0.00000000 1.0 0.28344028 0.38760694 0.00000000 1.0 0.26852237 0.39352237 0.00000000 1.0 0.25360446 0.39943779 0.00000000 1.0 0.23868655 0.40535322 0.00000000 1.0 0.22376864 0.41126864 0.00000000 1.0 0.20885073 0.41718406 0.00000000 1.0 0.19393282 0.42309949 0.00000000 1.0 0.17901491 0.42901491 0.00000000 1.0 0.16409700 0.43493034 0.00000000 1.0 0.14917909 0.44084576 0.00000000 1.0 0.13426118 0.44676118 0.00000000 1.0 0.11934327 0.45267661 0.00000000 1.0 0.10442537 0.45859203 0.00000000 1.0 0.08950746 0.46450746 0.00000000 1.0 0.07458955 0.47042288 0.00000000 1.0 0.05967164 0.47633830 0.00000000 1.0 0.04475373 0.48225373 0.00000000 1.0 0.02983582 0.48816915 0.00000000 1.0 0.01491791 0.49408458 0.00000000 1.0 -0.00000000 0.50000000 0.00000000 1.0 -0.00000000 0.50000000 0.00000000 1.0 -0.00000000 0.50000000 0.02000000 1.0 -0.00000000 0.50000000 0.04000000 1.0 -0.00000000 0.50000000 0.06000000 1.0 -0.00000000 0.50000000 0.08000000 1.0 -0.00000000 0.50000000 0.10000000 1.0 -0.00000000 0.50000000 0.12000000 1.0 -0.00000000 0.50000000 0.14000000 1.0 -0.00000000 0.50000000 0.16000000 1.0 -0.00000000 0.50000000 0.18000000 1.0 -0.00000000 0.50000000 0.20000000 1.0 -0.00000000 0.50000000 0.22000000 1.0 -0.00000000 0.50000000 0.24000000 1.0 -0.00000000 0.50000000 0.26000000 1.0 -0.00000000 0.50000000 0.28000000 1.0 -0.00000000 0.50000000 0.30000000 1.0 -0.00000000 0.50000000 0.32000000 1.0 -0.00000000 0.50000000 0.34000000 1.0 -0.00000000 0.50000000 0.36000000 1.0 -0.00000000 0.50000000 0.38000000 1.0 -0.00000000 0.50000000 0.40000000 1.0 -0.00000000 0.50000000 0.42000000 1.0 -0.00000000 0.50000000 0.44000000 1.0 -0.00000000 0.50000000 0.46000000 1.0 -0.00000000 0.50000000 0.48000000 1.0 -0.00000000 0.50000000 0.50000000 1.0 -0.00000000 0.50000000 0.50000000 1.0 0.01491791 0.49408458 0.50000000 1.0 0.02983582 0.48816915 0.50000000 1.0 0.04475373 0.48225373 0.50000000 1.0 0.05967164 0.47633830 0.50000000 1.0 0.07458955 0.47042288 0.50000000 1.0 0.08950746 0.46450746 0.50000000 1.0 0.10442537 0.45859203 0.50000000 1.0 0.11934327 0.45267661 0.50000000 1.0 0.13426118 0.44676118 0.50000000 1.0 0.14917909 0.44084576 0.50000000 1.0 0.16409700 0.43493034 0.50000000 1.0 0.17901491 0.42901491 0.50000000 1.0 0.19393282 0.42309949 0.50000000 1.0 0.20885073 0.41718406 0.50000000 1.0 0.22376864 0.41126864 0.50000000 1.0 0.23868655 0.40535322 0.50000000 1.0 0.25360446 0.39943779 0.50000000 1.0 0.26852237 0.39352237 0.50000000 1.0 0.28344028 0.38760694 0.50000000 1.0 0.29835819 0.38169152 0.50000000 1.0 0.31327610 0.37577610 0.50000000 1.0 0.32819401 0.36986067 0.50000000 1.0 0.34311192 0.36394525 0.50000000 1.0 0.35802982 0.35802982 0.50000000 1.0 0.35802982 0.35802982 0.50000000 1.0 0.34989278 0.34989278 0.50000000 1.0 0.34175574 0.34175574 0.50000000 1.0 0.33361870 0.33361870 0.50000000 1.0 0.32548166 0.32548166 0.50000000 1.0 0.31734462 0.31734462 0.50000000 1.0 0.30920758 0.30920758 0.50000000 1.0 0.30107053 0.30107053 0.50000000 1.0 0.29293349 0.29293349 0.50000000 1.0 0.28479645 0.28479645 0.50000000 1.0 0.27665941 0.27665941 0.50000000 1.0 0.26852237 0.26852237 0.50000000 1.0 0.26038533 0.26038533 0.50000000 1.0 0.25224829 0.25224829 0.50000000 1.0 0.24411124 0.24411124 0.50000000 1.0 0.23597420 0.23597420 0.50000000 1.0 0.22783716 0.22783716 0.50000000 1.0 0.21970012 0.21970012 0.50000000 1.0 0.21156308 0.21156308 0.50000000 1.0 0.20342604 0.20342604 0.50000000 1.0 0.19528900 0.19528900 0.50000000 1.0 0.18715195 0.18715195 0.50000000 1.0 0.17901491 0.17901491 0.50000000 1.0 0.17087787 0.17087787 0.50000000 1.0 0.16274083 0.16274083 0.50000000 1.0 0.15460379 0.15460379 0.50000000 1.0 0.14646675 0.14646675 0.50000000 1.0 0.13832971 0.13832971 0.50000000 1.0 0.13019266 0.13019266 0.50000000 1.0 0.12205562 0.12205562 0.50000000 1.0 0.11391858 0.11391858 0.50000000 1.0 0.10578154 0.10578154 0.50000000 1.0 0.09764450 0.09764450 0.50000000 1.0 0.08950746 0.08950746 0.50000000 1.0 0.08137041 0.08137041 0.50000000 1.0 0.07323337 0.07323337 0.50000000 1.0 0.06509633 0.06509633 0.50000000 1.0 0.05695929 0.05695929 0.50000000 1.0 0.04882225 0.04882225 0.50000000 1.0 0.04068521 0.04068521 0.50000000 1.0 0.03254817 0.03254817 0.50000000 1.0 0.02441112 0.02441112 0.50000000 1.0 0.01627408 0.01627408 0.50000000 1.0 0.00813704 0.00813704 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.00000000 0.00000000 0.50000000 1.0 -0.00000000 0.00000000 0.48000000 1.0 0.00000000 -0.00000000 0.46000000 1.0 -0.00000000 -0.00000000 0.44000000 1.0 -0.00000000 -0.00000000 0.42000000 1.0 -0.00000000 -0.00000000 0.40000000 1.0 -0.00000000 -0.00000000 0.38000000 1.0 0.00000000 -0.00000000 0.36000000 1.0 -0.00000000 -0.00000000 0.34000000 1.0 0.00000000 -0.00000000 0.32000000 1.0 0.00000000 0.00000000 0.30000000 1.0 -0.00000000 -0.00000000 0.28000000 1.0 -0.00000000 0.00000000 0.26000000 1.0 -0.00000000 0.00000000 0.24000000 1.0 0.00000000 -0.00000000 0.22000000 1.0 -0.00000000 -0.00000000 0.20000000 1.0 0.00000000 -0.00000000 0.18000000 1.0 -0.00000000 -0.00000000 0.16000000 1.0 0.00000000 -0.00000000 0.14000000 1.0 -0.00000000 0.00000000 0.12000000 1.0 0.00000000 -0.00000000 0.10000000 1.0 0.00000000 0.00000000 0.08000000 1.0 0.00000000 -0.00000000 0.06000000 1.0 0.00000000 -0.00000000 0.04000000 1.0 0.00000000 0.00000000 0.02000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.01219512 0.01219512 0.00000000 1.0 -0.02439024 0.02439024 0.00000000 1.0 -0.03658537 0.03658537 0.00000000 1.0 -0.04878049 0.04878049 0.00000000 1.0 -0.06097561 0.06097561 0.00000000 1.0 -0.07317073 0.07317073 0.00000000 1.0 -0.08536585 0.08536585 0.00000000 1.0 -0.09756098 0.09756098 0.00000000 1.0 -0.10975610 0.10975610 0.00000000 1.0 -0.12195122 0.12195122 0.00000000 1.0 -0.13414634 0.13414634 0.00000000 1.0 -0.14634146 0.14634146 0.00000000 1.0 -0.15853659 0.15853659 0.00000000 1.0 -0.17073171 0.17073171 0.00000000 1.0 -0.18292683 0.18292683 0.00000000 1.0 -0.19512195 0.19512195 0.00000000 1.0 -0.20731707 0.20731707 0.00000000 1.0 -0.21951220 0.21951220 0.00000000 1.0 -0.23170732 0.23170732 0.00000000 1.0 -0.24390244 0.24390244 0.00000000 1.0 -0.25609756 0.25609756 0.00000000 1.0 -0.26829268 0.26829268 0.00000000 1.0 -0.28048780 0.28048780 0.00000000 1.0 -0.29268293 0.29268293 0.00000000 1.0 -0.30487805 0.30487805 0.00000000 1.0 -0.31707317 0.31707317 0.00000000 1.0 -0.32926829 0.32926829 0.00000000 1.0 -0.34146341 0.34146341 0.00000000 1.0 -0.35365854 0.35365854 0.00000000 1.0 -0.36585366 0.36585366 0.00000000 1.0 -0.37804878 0.37804878 0.00000000 1.0 -0.39024390 0.39024390 0.00000000 1.0 -0.40243902 0.40243902 0.00000000 1.0 -0.41463415 0.41463415 0.00000000 1.0 -0.42682927 0.42682927 0.00000000 1.0 -0.43902439 0.43902439 0.00000000 1.0 -0.45121951 0.45121951 0.00000000 1.0 -0.46341463 0.46341463 0.00000000 1.0 -0.47560976 0.47560976 0.00000000 1.0 -0.48780488 0.48780488 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.49211277 0.50788723 0.00000000 1.0 -0.48422554 0.51577446 0.00000000 1.0 -0.47633830 0.52366170 0.00000000 1.0 -0.46845107 0.53154893 0.00000000 1.0 -0.46056384 0.53943616 0.00000000 1.0 -0.45267661 0.54732339 0.00000000 1.0 -0.44478938 0.55521062 0.00000000 1.0 -0.43690214 0.56309786 0.00000000 1.0 -0.42901491 0.57098509 0.00000000 1.0 -0.42112768 0.57887232 0.00000000 1.0 -0.41324045 0.58675955 0.00000000 1.0 -0.40535322 0.59464678 0.00000000 1.0 -0.39746598 0.60253402 0.00000000 1.0 -0.38957875 0.61042125 0.00000000 1.0 -0.38169152 0.61830848 0.00000000 1.0 -0.37380429 0.62619571 0.00000000 1.0 -0.36591706 0.63408294 0.00000000 1.0 -0.35802982 0.64197018 0.00000000 1.0 -0.35802982 0.64197018 0.00000000 1.0 -0.35802982 0.64197018 0.02000000 1.0 -0.35802982 0.64197018 0.04000000 1.0 -0.35802982 0.64197018 0.06000000 1.0 -0.35802982 0.64197018 0.08000000 1.0 -0.35802982 0.64197018 0.10000000 1.0 -0.35802982 0.64197018 0.12000000 1.0 -0.35802982 0.64197018 0.14000000 1.0 -0.35802982 0.64197018 0.16000000 1.0 -0.35802982 0.64197018 0.18000000 1.0 -0.35802982 0.64197018 0.20000000 1.0 -0.35802982 0.64197018 0.22000000 1.0 -0.35802982 0.64197018 0.24000000 1.0 -0.35802982 0.64197018 0.26000000 1.0 -0.35802982 0.64197018 0.28000000 1.0 -0.35802982 0.64197018 0.30000000 1.0 -0.35802982 0.64197018 0.32000000 1.0 -0.35802982 0.64197018 0.34000000 1.0 -0.35802982 0.64197018 0.36000000 1.0 -0.35802982 0.64197018 0.38000000 1.0 -0.35802982 0.64197018 0.40000000 1.0 -0.35802982 0.64197018 0.42000000 1.0 -0.35802982 0.64197018 0.44000000 1.0 -0.35802982 0.64197018 0.46000000 1.0 -0.35802982 0.64197018 0.48000000 1.0 -0.35802982 0.64197018 0.50000000 1.0 -0.35802982 0.64197018 0.50000000 1.0 -0.36591706 0.63408294 0.50000000 1.0 -0.37380429 0.62619571 0.50000000 1.0 -0.38169152 0.61830848 0.50000000 1.0 -0.38957875 0.61042125 0.50000000 1.0 -0.39746598 0.60253402 0.50000000 1.0 -0.40535322 0.59464678 0.50000000 1.0 -0.41324045 0.58675955 0.50000000 1.0 -0.42112768 0.57887232 0.50000000 1.0 -0.42901491 0.57098509 0.50000000 1.0 -0.43690214 0.56309786 0.50000000 1.0 -0.44478938 0.55521062 0.50000000 1.0 -0.45267661 0.54732339 0.50000000 1.0 -0.46056384 0.53943616 0.50000000 1.0 -0.46845107 0.53154893 0.50000000 1.0 -0.47633830 0.52366170 0.50000000 1.0 -0.48422554 0.51577446 0.50000000 1.0 -0.49211277 0.50788723 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.48000000 1.0 -0.50000000 0.50000000 0.46000000 1.0 -0.50000000 0.50000000 0.44000000 1.0 -0.50000000 0.50000000 0.42000000 1.0 -0.50000000 0.50000000 0.40000000 1.0 -0.50000000 0.50000000 0.38000000 1.0 -0.50000000 0.50000000 0.36000000 1.0 -0.50000000 0.50000000 0.34000000 1.0 -0.50000000 0.50000000 0.32000000 1.0 -0.50000000 0.50000000 0.30000000 1.0 -0.50000000 0.50000000 0.28000000 1.0 -0.50000000 0.50000000 0.26000000 1.0 -0.50000000 0.50000000 0.24000000 1.0 -0.50000000 0.50000000 0.22000000 1.0 -0.50000000 0.50000000 0.20000000 1.0 -0.50000000 0.50000000 0.18000000 1.0 -0.50000000 0.50000000 0.16000000 1.0 -0.50000000 0.50000000 0.14000000 1.0 -0.50000000 0.50000000 0.12000000 1.0 -0.50000000 0.50000000 0.10000000 1.0 -0.50000000 0.50000000 0.08000000 1.0 -0.50000000 0.50000000 0.06000000 1.0 -0.50000000 0.50000000 0.04000000 1.0 -0.50000000 0.50000000 0.02000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.00000000 0.00000000 0.50000000 1.0 -0.01219512 0.01219512 0.50000000 1.0 -0.02439024 0.02439024 0.50000000 1.0 -0.03658537 0.03658537 0.50000000 1.0 -0.04878049 0.04878049 0.50000000 1.0 -0.06097561 0.06097561 0.50000000 1.0 -0.07317073 0.07317073 0.50000000 1.0 -0.08536585 0.08536585 0.50000000 1.0 -0.09756098 0.09756098 0.50000000 1.0 -0.10975610 0.10975610 0.50000000 1.0 -0.12195122 0.12195122 0.50000000 1.0 -0.13414634 0.13414634 0.50000000 1.0 -0.14634146 0.14634146 0.50000000 1.0 -0.15853659 0.15853659 0.50000000 1.0 -0.17073171 0.17073171 0.50000000 1.0 -0.18292683 0.18292683 0.50000000 1.0 -0.19512195 0.19512195 0.50000000 1.0 -0.20731707 0.20731707 0.50000000 1.0 -0.21951220 0.21951220 0.50000000 1.0 -0.23170732 0.23170732 0.50000000 1.0 -0.24390244 0.24390244 0.50000000 1.0 -0.25609756 0.25609756 0.50000000 1.0 -0.26829268 0.26829268 0.50000000 1.0 -0.28048780 0.28048780 0.50000000 1.0 -0.29268293 0.29268293 0.50000000 1.0 -0.30487805 0.30487805 0.50000000 1.0 -0.31707317 0.31707317 0.50000000 1.0 -0.32926829 0.32926829 0.50000000 1.0 -0.34146341 0.34146341 0.50000000 1.0 -0.35365854 0.35365854 0.50000000 1.0 -0.36585366 0.36585366 0.50000000 1.0 -0.37804878 0.37804878 0.50000000 1.0 -0.39024390 0.39024390 0.50000000 1.0 -0.40243902 0.40243902 0.50000000 1.0 -0.41463415 0.41463415 0.50000000 1.0 -0.42682927 0.42682927 0.50000000 1.0 -0.43902439 0.43902439 0.50000000 1.0 -0.45121951 0.45121951 0.50000000 1.0 -0.46341463 0.46341463 0.50000000 1.0 -0.47560976 0.47560976 0.50000000 1.0 -0.48780488 0.48780488 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0