! Pwscf input file created with ciftopw.py ! Compound: Bi2SO2 &control calculation = 'bands' prefix = 'Bi2SO2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.2565477977599997 celldm(2) = 1.0088541666666668 celldm(3) = 3.1031250000000004 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 10 ntyp = 3 ecutwfc = 47.00000000 ecutrho = 457.00000000 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 Bi 208.9804 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 396 0.00000000 0.00000000 0.00000000 1.0 0.01219512 0.00000000 0.00000000 1.0 0.02439024 0.00000000 0.00000000 1.0 0.03658537 0.00000000 0.00000000 1.0 0.04878049 0.00000000 0.00000000 1.0 0.06097561 0.00000000 0.00000000 1.0 0.07317073 0.00000000 0.00000000 1.0 0.08536585 0.00000000 0.00000000 1.0 0.09756098 0.00000000 0.00000000 1.0 0.10975610 0.00000000 0.00000000 1.0 0.12195122 0.00000000 0.00000000 1.0 0.13414634 -0.00000000 0.00000000 1.0 0.14634146 0.00000000 0.00000000 1.0 0.15853659 0.00000000 0.00000000 1.0 0.17073171 0.00000000 0.00000000 1.0 0.18292683 -0.00000000 0.00000000 1.0 0.19512195 0.00000000 0.00000000 1.0 0.20731707 -0.00000000 0.00000000 1.0 0.21951220 0.00000000 0.00000000 1.0 0.23170732 0.00000000 0.00000000 1.0 0.24390244 0.00000000 0.00000000 1.0 0.25609756 -0.00000000 0.00000000 1.0 0.26829268 -0.00000000 0.00000000 1.0 0.28048780 -0.00000000 0.00000000 1.0 0.29268293 0.00000000 0.00000000 1.0 0.30487805 0.00000000 0.00000000 1.0 0.31707317 0.00000000 0.00000000 1.0 0.32926829 0.00000000 0.00000000 1.0 0.34146341 0.00000000 0.00000000 1.0 0.35365854 -0.00000000 0.00000000 1.0 0.36585366 -0.00000000 0.00000000 1.0 0.37804878 0.00000000 0.00000000 1.0 0.39024390 0.00000000 0.00000000 1.0 0.40243902 -0.00000000 0.00000000 1.0 0.41463415 -0.00000000 0.00000000 1.0 0.42682927 -0.00000000 0.00000000 1.0 0.43902439 0.00000000 0.00000000 1.0 0.45121951 -0.00000000 0.00000000 1.0 0.46341463 0.00000000 0.00000000 1.0 0.47560976 -0.00000000 0.00000000 1.0 0.48780488 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.01219512 0.00000000 1.0 0.50000000 0.02439024 0.00000000 1.0 0.50000000 0.03658537 0.00000000 1.0 0.50000000 0.04878049 0.00000000 1.0 0.50000000 0.06097561 0.00000000 1.0 0.50000000 0.07317073 0.00000000 1.0 0.50000000 0.08536585 0.00000000 1.0 0.50000000 0.09756098 0.00000000 1.0 0.50000000 0.10975610 0.00000000 1.0 0.50000000 0.12195122 0.00000000 1.0 0.50000000 0.13414634 0.00000000 1.0 0.50000000 0.14634146 0.00000000 1.0 0.50000000 0.15853659 0.00000000 1.0 0.50000000 0.17073171 0.00000000 1.0 0.50000000 0.18292683 0.00000000 1.0 0.50000000 0.19512195 0.00000000 1.0 0.50000000 0.20731707 0.00000000 1.0 0.50000000 0.21951220 0.00000000 1.0 0.50000000 0.23170732 0.00000000 1.0 0.50000000 0.24390244 0.00000000 1.0 0.50000000 0.25609756 0.00000000 1.0 0.50000000 0.26829268 0.00000000 1.0 0.50000000 0.28048780 0.00000000 1.0 0.50000000 0.29268293 0.00000000 1.0 0.50000000 0.30487805 0.00000000 1.0 0.50000000 0.31707317 0.00000000 1.0 0.50000000 0.32926829 0.00000000 1.0 0.50000000 0.34146341 0.00000000 1.0 0.50000000 0.35365854 0.00000000 1.0 0.50000000 0.36585366 0.00000000 1.0 0.50000000 0.37804878 0.00000000 1.0 0.50000000 0.39024390 0.00000000 1.0 0.50000000 0.40243902 0.00000000 1.0 0.50000000 0.41463415 0.00000000 1.0 0.50000000 0.42682927 0.00000000 1.0 0.50000000 0.43902439 0.00000000 1.0 0.50000000 0.45121951 0.00000000 1.0 0.50000000 0.46341463 0.00000000 1.0 0.50000000 0.47560976 0.00000000 1.0 0.50000000 0.48780488 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.48780488 0.50000000 0.00000000 1.0 0.47560976 0.50000000 0.00000000 1.0 0.46341463 0.50000000 0.00000000 1.0 0.45121951 0.50000000 0.00000000 1.0 0.43902439 0.50000000 0.00000000 1.0 0.42682927 0.50000000 0.00000000 1.0 0.41463415 0.50000000 0.00000000 1.0 0.40243902 0.50000000 0.00000000 1.0 0.39024390 0.50000000 0.00000000 1.0 0.37804878 0.50000000 0.00000000 1.0 0.36585366 0.50000000 0.00000000 1.0 0.35365854 0.50000000 0.00000000 1.0 0.34146341 0.50000000 0.00000000 1.0 0.32926829 0.50000000 0.00000000 1.0 0.31707317 0.50000000 0.00000000 1.0 0.30487805 0.50000000 0.00000000 1.0 0.29268293 0.50000000 0.00000000 1.0 0.28048780 0.50000000 0.00000000 1.0 0.26829268 0.50000000 0.00000000 1.0 0.25609756 0.50000000 0.00000000 1.0 0.24390244 0.50000000 0.00000000 1.0 0.23170732 0.50000000 0.00000000 1.0 0.21951220 0.50000000 0.00000000 1.0 0.20731707 0.50000000 0.00000000 1.0 0.19512195 0.50000000 0.00000000 1.0 0.18292683 0.50000000 0.00000000 1.0 0.17073171 0.50000000 0.00000000 1.0 0.15853659 0.50000000 0.00000000 1.0 0.14634146 0.50000000 0.00000000 1.0 0.13414634 0.50000000 0.00000000 1.0 0.12195122 0.50000000 0.00000000 1.0 0.10975610 0.50000000 0.00000000 1.0 0.09756098 0.50000000 0.00000000 1.0 0.08536585 0.50000000 0.00000000 1.0 0.07317073 0.50000000 0.00000000 1.0 0.06097561 0.50000000 0.00000000 1.0 0.04878049 0.50000000 0.00000000 1.0 0.03658537 0.50000000 0.00000000 1.0 0.02439024 0.50000000 0.00000000 1.0 0.01219512 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.48780488 0.00000000 1.0 0.00000000 0.47560976 0.00000000 1.0 0.00000000 0.46341463 0.00000000 1.0 0.00000000 0.45121951 0.00000000 1.0 0.00000000 0.43902439 0.00000000 1.0 0.00000000 0.42682927 0.00000000 1.0 0.00000000 0.41463415 0.00000000 1.0 0.00000000 0.40243902 0.00000000 1.0 0.00000000 0.39024390 0.00000000 1.0 0.00000000 0.37804878 0.00000000 1.0 0.00000000 0.36585366 0.00000000 1.0 0.00000000 0.35365854 0.00000000 1.0 0.00000000 0.34146341 0.00000000 1.0 0.00000000 0.32926829 0.00000000 1.0 0.00000000 0.31707317 0.00000000 1.0 0.00000000 0.30487805 0.00000000 1.0 0.00000000 0.29268293 0.00000000 1.0 0.00000000 0.28048780 0.00000000 1.0 0.00000000 0.26829268 0.00000000 1.0 0.00000000 0.25609756 0.00000000 1.0 0.00000000 0.24390244 0.00000000 1.0 0.00000000 0.23170732 0.00000000 1.0 0.00000000 0.21951220 0.00000000 1.0 0.00000000 0.20731707 0.00000000 1.0 0.00000000 0.19512195 0.00000000 1.0 0.00000000 0.18292683 0.00000000 1.0 0.00000000 0.17073171 0.00000000 1.0 0.00000000 0.15853659 0.00000000 1.0 0.00000000 0.14634146 0.00000000 1.0 0.00000000 0.13414634 0.00000000 1.0 0.00000000 0.12195122 0.00000000 1.0 0.00000000 0.10975610 0.00000000 1.0 0.00000000 0.09756098 0.00000000 1.0 0.00000000 0.08536585 0.00000000 1.0 0.00000000 0.07317073 0.00000000 1.0 0.00000000 0.06097561 0.00000000 1.0 0.00000000 0.04878049 0.00000000 1.0 0.00000000 0.03658537 0.00000000 1.0 0.00000000 0.02439024 0.00000000 1.0 0.00000000 0.01219512 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.03571429 1.0 0.00000000 0.00000000 0.07142857 1.0 0.00000000 0.00000000 0.10714286 1.0 0.00000000 0.00000000 0.14285714 1.0 0.00000000 0.00000000 0.17857143 1.0 0.00000000 0.00000000 0.21428571 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.28571429 1.0 0.00000000 0.00000000 0.32142857 1.0 0.00000000 0.00000000 0.35714286 1.0 0.00000000 0.00000000 0.39285714 1.0 0.00000000 0.00000000 0.42857143 1.0 0.00000000 0.00000000 0.46428571 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01219512 0.00000000 0.50000000 1.0 0.02439024 0.00000000 0.50000000 1.0 0.03658537 0.00000000 0.50000000 1.0 0.04878049 0.00000000 0.50000000 1.0 0.06097561 0.00000000 0.50000000 1.0 0.07317073 0.00000000 0.50000000 1.0 0.08536585 0.00000000 0.50000000 1.0 0.09756098 0.00000000 0.50000000 1.0 0.10975610 -0.00000000 0.50000000 1.0 0.12195122 0.00000000 0.50000000 1.0 0.13414634 -0.00000000 0.50000000 1.0 0.14634146 0.00000000 0.50000000 1.0 0.15853659 0.00000000 0.50000000 1.0 0.17073171 0.00000000 0.50000000 1.0 0.18292683 0.00000000 0.50000000 1.0 0.19512195 0.00000000 0.50000000 1.0 0.20731707 -0.00000000 0.50000000 1.0 0.21951220 -0.00000000 0.50000000 1.0 0.23170732 0.00000000 0.50000000 1.0 0.24390244 0.00000000 0.50000000 1.0 0.25609756 -0.00000000 0.50000000 1.0 0.26829268 -0.00000000 0.50000000 1.0 0.28048780 -0.00000000 0.50000000 1.0 0.29268293 0.00000000 0.50000000 1.0 0.30487805 0.00000000 0.50000000 1.0 0.31707317 0.00000000 0.50000000 1.0 0.32926829 -0.00000000 0.50000000 1.0 0.34146341 0.00000000 0.50000000 1.0 0.35365854 -0.00000000 0.50000000 1.0 0.36585366 -0.00000000 0.50000000 1.0 0.37804878 -0.00000000 0.50000000 1.0 0.39024390 0.00000000 0.50000000 1.0 0.40243902 -0.00000000 0.50000000 1.0 0.41463415 -0.00000000 0.50000000 1.0 0.42682927 -0.00000000 0.50000000 1.0 0.43902439 -0.00000000 0.50000000 1.0 0.45121951 -0.00000000 0.50000000 1.0 0.46341463 0.00000000 0.50000000 1.0 0.47560976 -0.00000000 0.50000000 1.0 0.48780488 -0.00000000 0.50000000 1.0 0.50000000 -0.00000000 0.50000000 1.0 0.50000000 -0.00000000 0.50000000 1.0 0.50000000 0.01219512 0.50000000 1.0 0.50000000 0.02439024 0.50000000 1.0 0.50000000 0.03658537 0.50000000 1.0 0.50000000 0.04878049 0.50000000 1.0 0.50000000 0.06097561 0.50000000 1.0 0.50000000 0.07317073 0.50000000 1.0 0.50000000 0.08536585 0.50000000 1.0 0.50000000 0.09756098 0.50000000 1.0 0.50000000 0.10975610 0.50000000 1.0 0.50000000 0.12195122 0.50000000 1.0 0.50000000 0.13414634 0.50000000 1.0 0.50000000 0.14634146 0.50000000 1.0 0.50000000 0.15853659 0.50000000 1.0 0.50000000 0.17073171 0.50000000 1.0 0.50000000 0.18292683 0.50000000 1.0 0.50000000 0.19512195 0.50000000 1.0 0.50000000 0.20731707 0.50000000 1.0 0.50000000 0.21951220 0.50000000 1.0 0.50000000 0.23170732 0.50000000 1.0 0.50000000 0.24390244 0.50000000 1.0 0.50000000 0.25609756 0.50000000 1.0 0.50000000 0.26829268 0.50000000 1.0 0.50000000 0.28048780 0.50000000 1.0 0.50000000 0.29268293 0.50000000 1.0 0.50000000 0.30487805 0.50000000 1.0 0.50000000 0.31707317 0.50000000 1.0 0.50000000 0.32926829 0.50000000 1.0 0.50000000 0.34146341 0.50000000 1.0 0.50000000 0.35365854 0.50000000 1.0 0.50000000 0.36585366 0.50000000 1.0 0.50000000 0.37804878 0.50000000 1.0 0.50000000 0.39024390 0.50000000 1.0 0.50000000 0.40243902 0.50000000 1.0 0.50000000 0.41463415 0.50000000 1.0 0.50000000 0.42682927 0.50000000 1.0 0.50000000 0.43902439 0.50000000 1.0 0.50000000 0.45121951 0.50000000 1.0 0.50000000 0.46341463 0.50000000 1.0 0.50000000 0.47560976 0.50000000 1.0 0.50000000 0.48780488 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.48780488 0.50000000 0.50000000 1.0 0.47560976 0.50000000 0.50000000 1.0 0.46341463 0.50000000 0.50000000 1.0 0.45121951 0.50000000 0.50000000 1.0 0.43902439 0.50000000 0.50000000 1.0 0.42682927 0.50000000 0.50000000 1.0 0.41463415 0.50000000 0.50000000 1.0 0.40243902 0.50000000 0.50000000 1.0 0.39024390 0.50000000 0.50000000 1.0 0.37804878 0.50000000 0.50000000 1.0 0.36585366 0.50000000 0.50000000 1.0 0.35365854 0.50000000 0.50000000 1.0 0.34146341 0.50000000 0.50000000 1.0 0.32926829 0.50000000 0.50000000 1.0 0.31707317 0.50000000 0.50000000 1.0 0.30487805 0.50000000 0.50000000 1.0 0.29268293 0.50000000 0.50000000 1.0 0.28048780 0.50000000 0.50000000 1.0 0.26829268 0.50000000 0.50000000 1.0 0.25609756 0.50000000 0.50000000 1.0 0.24390244 0.50000000 0.50000000 1.0 0.23170732 0.50000000 0.50000000 1.0 0.21951220 0.50000000 0.50000000 1.0 0.20731707 0.50000000 0.50000000 1.0 0.19512195 0.50000000 0.50000000 1.0 0.18292683 0.50000000 0.50000000 1.0 0.17073171 0.50000000 0.50000000 1.0 0.15853659 0.50000000 0.50000000 1.0 0.14634146 0.50000000 0.50000000 1.0 0.13414634 0.50000000 0.50000000 1.0 0.12195122 0.50000000 0.50000000 1.0 0.10975610 0.50000000 0.50000000 1.0 0.09756098 0.50000000 0.50000000 1.0 0.08536585 0.50000000 0.50000000 1.0 0.07317073 0.50000000 0.50000000 1.0 0.06097561 0.50000000 0.50000000 1.0 0.04878049 0.50000000 0.50000000 1.0 0.03658537 0.50000000 0.50000000 1.0 0.02439024 0.50000000 0.50000000 1.0 0.01219512 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.48780488 0.50000000 1.0 0.00000000 0.47560976 0.50000000 1.0 0.00000000 0.46341463 0.50000000 1.0 0.00000000 0.45121951 0.50000000 1.0 0.00000000 0.43902439 0.50000000 1.0 0.00000000 0.42682927 0.50000000 1.0 0.00000000 0.41463415 0.50000000 1.0 0.00000000 0.40243902 0.50000000 1.0 0.00000000 0.39024390 0.50000000 1.0 0.00000000 0.37804878 0.50000000 1.0 0.00000000 0.36585366 0.50000000 1.0 0.00000000 0.35365854 0.50000000 1.0 0.00000000 0.34146341 0.50000000 1.0 0.00000000 0.32926829 0.50000000 1.0 0.00000000 0.31707317 0.50000000 1.0 0.00000000 0.30487805 0.50000000 1.0 0.00000000 0.29268293 0.50000000 1.0 0.00000000 0.28048780 0.50000000 1.0 0.00000000 0.26829268 0.50000000 1.0 0.00000000 0.25609756 0.50000000 1.0 0.00000000 0.24390244 0.50000000 1.0 0.00000000 0.23170732 0.50000000 1.0 0.00000000 0.21951220 0.50000000 1.0 0.00000000 0.20731707 0.50000000 1.0 0.00000000 0.19512195 0.50000000 1.0 0.00000000 0.18292683 0.50000000 1.0 0.00000000 0.17073171 0.50000000 1.0 0.00000000 0.15853659 0.50000000 1.0 0.00000000 0.14634146 0.50000000 1.0 0.00000000 0.13414634 0.50000000 1.0 0.00000000 0.12195122 0.50000000 1.0 0.00000000 0.10975610 0.50000000 1.0 0.00000000 0.09756098 0.50000000 1.0 0.00000000 0.08536585 0.50000000 1.0 0.00000000 0.07317073 0.50000000 1.0 0.00000000 0.06097561 0.50000000 1.0 0.00000000 0.04878049 0.50000000 1.0 0.00000000 0.03658537 0.50000000 1.0 0.00000000 0.02439024 0.50000000 1.0 0.00000000 0.01219512 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.03571429 1.0 0.00000000 0.50000000 0.07142857 1.0 0.00000000 0.50000000 0.10714286 1.0 0.00000000 0.50000000 0.14285714 1.0 0.00000000 0.50000000 0.17857143 1.0 0.00000000 0.50000000 0.21428571 1.0 0.00000000 0.50000000 0.25000000 1.0 0.00000000 0.50000000 0.28571429 1.0 0.00000000 0.50000000 0.32142857 1.0 0.00000000 0.50000000 0.35714286 1.0 0.00000000 0.50000000 0.39285714 1.0 0.00000000 0.50000000 0.42857143 1.0 0.00000000 0.50000000 0.46428571 1.0 0.00000000 0.50000000 0.50000000 1.0 0.50000000 -0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.46428571 1.0 0.50000000 -0.00000000 0.42857143 1.0 0.50000000 -0.00000000 0.39285714 1.0 0.50000000 -0.00000000 0.35714286 1.0 0.50000000 0.00000000 0.32142857 1.0 0.50000000 -0.00000000 0.28571429 1.0 0.50000000 -0.00000000 0.25000000 1.0 0.50000000 0.00000000 0.21428571 1.0 0.50000000 -0.00000000 0.17857143 1.0 0.50000000 0.00000000 0.14285714 1.0 0.50000000 -0.00000000 0.10714286 1.0 0.50000000 -0.00000000 0.07142857 1.0 0.50000000 0.00000000 0.03571429 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.03571429 1.0 0.50000000 0.50000000 0.07142857 1.0 0.50000000 0.50000000 0.10714286 1.0 0.50000000 0.50000000 0.14285714 1.0 0.50000000 0.50000000 0.17857143 1.0 0.50000000 0.50000000 0.21428571 1.0 0.50000000 0.50000000 0.25000000 1.0 0.50000000 0.50000000 0.28571429 1.0 0.50000000 0.50000000 0.32142857 1.0 0.50000000 0.50000000 0.35714286 1.0 0.50000000 0.50000000 0.39285714 1.0 0.50000000 0.50000000 0.42857143 1.0 0.50000000 0.50000000 0.46428571 1.0 0.50000000 0.50000000 0.50000000 1.0