! Pwscf input file created with ciftopw.py ! Compound: SbOsS &control calculation = 'bands' prefix = 'SbOsS' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.6218148323500010 celldm(2) = 1.0097560975609756 celldm(3) = 1.0113821138211381 celldm(4) = 0.3697467572738296 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 12 ntyp = 3 ecutwfc = 55.00000000 ecutrho = 270.00000000 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 Sb 121.7600 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF Os 190.2300 Os.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 247 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.01785714 1.0 0.00000000 0.00000000 0.03571429 1.0 0.00000000 0.00000000 0.05357143 1.0 0.00000000 0.00000000 0.07142857 1.0 0.00000000 0.00000000 0.08928571 1.0 0.00000000 0.00000000 0.10714286 1.0 0.00000000 0.00000000 0.12500000 1.0 0.00000000 0.00000000 0.14285714 1.0 0.00000000 0.00000000 0.16071429 1.0 0.00000000 0.00000000 0.17857143 1.0 0.00000000 0.00000000 0.19642857 1.0 0.00000000 0.00000000 0.21428571 1.0 0.00000000 0.00000000 0.23214286 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.26785714 1.0 0.00000000 0.00000000 0.28571429 1.0 0.00000000 0.00000000 0.30357143 1.0 0.00000000 0.00000000 0.32142857 1.0 0.00000000 0.00000000 0.33928571 1.0 0.00000000 0.00000000 0.35714286 1.0 0.00000000 0.00000000 0.37500000 1.0 0.00000000 0.00000000 0.39285714 1.0 0.00000000 0.00000000 0.41071429 1.0 0.00000000 0.00000000 0.42857143 1.0 0.00000000 0.00000000 0.44642857 1.0 0.00000000 0.00000000 0.46428571 1.0 0.00000000 0.00000000 0.48214286 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.01923028 0.50712178 1.0 0.00000000 0.03846055 0.51424357 1.0 0.00000000 0.05769083 0.52136535 1.0 0.00000000 0.07692111 0.52848713 1.0 0.00000000 0.09615139 0.53560891 1.0 0.00000000 0.11538166 0.54273070 1.0 0.00000000 0.13461194 0.54985248 1.0 0.00000000 0.15384222 0.55697426 1.0 0.00000000 0.17307250 0.56409604 1.0 0.00000000 0.19230277 0.57121783 1.0 0.00000000 0.21153305 0.57833961 1.0 0.00000000 0.23076333 0.58546139 1.0 0.00000000 0.24999361 0.59258317 1.0 0.00000000 0.26922388 0.59970496 1.0 0.00000000 0.28845416 0.60682674 1.0 0.00000000 0.30768444 0.61394852 1.0 0.00000000 0.32691472 0.62107030 1.0 0.00000000 0.34614499 0.62819209 1.0 0.00000000 0.36537527 0.63531387 1.0 0.00000000 0.36537527 0.63531387 1.0 0.00000000 0.37573102 0.62490511 1.0 0.00000000 0.38608677 0.61449635 1.0 0.00000000 0.39644252 0.60408759 1.0 0.00000000 0.40679827 0.59367883 1.0 0.00000000 0.41715401 0.58327007 1.0 0.00000000 0.42750976 0.57286131 1.0 0.00000000 0.43786551 0.56245255 1.0 0.00000000 0.44822126 0.55204380 1.0 0.00000000 0.45857701 0.54163504 1.0 0.00000000 0.46893276 0.53122628 1.0 0.00000000 0.47928850 0.52081752 1.0 0.00000000 0.48964425 0.51040876 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.01923077 0.50000000 0.50000000 1.0 0.03846154 0.50000000 0.50000000 1.0 0.05769231 0.50000000 0.50000000 1.0 0.07692308 0.50000000 0.50000000 1.0 0.09615385 0.50000000 0.50000000 1.0 0.11538462 0.50000000 0.50000000 1.0 0.13461538 0.50000000 0.50000000 1.0 0.15384615 0.50000000 0.50000000 1.0 0.17307692 0.50000000 0.50000000 1.0 0.19230769 0.50000000 0.50000000 1.0 0.21153846 0.50000000 0.50000000 1.0 0.23076923 0.50000000 0.50000000 1.0 0.25000000 0.50000000 0.50000000 1.0 0.26923077 0.50000000 0.50000000 1.0 0.28846154 0.50000000 0.50000000 1.0 0.30769231 0.50000000 0.50000000 1.0 0.32692308 0.50000000 0.50000000 1.0 0.34615385 0.50000000 0.50000000 1.0 0.36538462 0.50000000 0.50000000 1.0 0.38461538 0.50000000 0.50000000 1.0 0.40384615 0.50000000 0.50000000 1.0 0.42307692 0.50000000 0.50000000 1.0 0.44230769 0.50000000 0.50000000 1.0 0.46153846 0.50000000 0.50000000 1.0 0.48076923 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.51035575 0.48959124 1.0 0.50000000 0.52071150 0.47918248 1.0 0.50000000 0.53106724 0.46877372 1.0 0.50000000 0.54142299 0.45836496 1.0 0.50000000 0.55177874 0.44795620 1.0 0.50000000 0.56213449 0.43754745 1.0 0.50000000 0.57249024 0.42713869 1.0 0.50000000 0.58284599 0.41672993 1.0 0.50000000 0.59320173 0.40632117 1.0 0.50000000 0.60355748 0.39591241 1.0 0.50000000 0.61391323 0.38550365 1.0 0.50000000 0.62426898 0.37509489 1.0 0.50000000 0.63462473 0.36468613 1.0 0.50000000 0.63462473 0.36468613 1.0 0.50000000 0.62753922 0.34549212 1.0 0.50000000 0.62045370 0.32629812 1.0 0.50000000 0.61336819 0.30710411 1.0 0.50000000 0.60628268 0.28791010 1.0 0.50000000 0.59919717 0.26871610 1.0 0.50000000 0.59211166 0.24952209 1.0 0.50000000 0.58502614 0.23032808 1.0 0.50000000 0.57794063 0.21113408 1.0 0.50000000 0.57085512 0.19194007 1.0 0.50000000 0.56376961 0.17274606 1.0 0.50000000 0.55668410 0.15355206 1.0 0.50000000 0.54959858 0.13435805 1.0 0.50000000 0.54251307 0.11516404 1.0 0.50000000 0.53542756 0.09597003 1.0 0.50000000 0.52834205 0.07677603 1.0 0.50000000 0.52125654 0.05758202 1.0 0.50000000 0.51417102 0.03838801 1.0 0.50000000 0.50708551 0.01919401 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.48076923 0.50000000 -0.00000000 1.0 0.46153846 0.50000000 -0.00000000 1.0 0.44230769 0.50000000 -0.00000000 1.0 0.42307692 0.50000000 -0.00000000 1.0 0.40384615 0.50000000 -0.00000000 1.0 0.38461538 0.50000000 -0.00000000 1.0 0.36538462 0.50000000 -0.00000000 1.0 0.34615385 0.50000000 -0.00000000 1.0 0.32692308 0.50000000 -0.00000000 1.0 0.30769231 0.50000000 -0.00000000 1.0 0.28846154 0.50000000 -0.00000000 1.0 0.26923077 0.50000000 -0.00000000 1.0 0.25000000 0.50000000 -0.00000000 1.0 0.23076923 0.50000000 -0.00000000 1.0 0.21153846 0.50000000 -0.00000000 1.0 0.19230769 0.50000000 -0.00000000 1.0 0.17307692 0.50000000 -0.00000000 1.0 0.15384615 0.50000000 -0.00000000 1.0 0.13461538 0.50000000 -0.00000000 1.0 0.11538462 0.50000000 -0.00000000 1.0 0.09615385 0.50000000 -0.00000000 1.0 0.07692308 0.50000000 -0.00000000 1.0 0.05769231 0.50000000 -0.00000000 1.0 0.03846154 0.50000000 -0.00000000 1.0 0.01923077 0.50000000 -0.00000000 1.0 0.00000000 0.50000000 -0.00000000 1.0 0.00000000 0.50000000 -0.00000000 1.0 0.00000000 0.50708551 0.01919401 1.0 0.00000000 0.51417102 0.03838801 1.0 0.00000000 0.52125654 0.05758202 1.0 0.00000000 0.52834205 0.07677603 1.0 0.00000000 0.53542756 0.09597003 1.0 0.00000000 0.54251307 0.11516404 1.0 0.00000000 0.54959858 0.13435805 1.0 0.00000000 0.55668410 0.15355206 1.0 0.00000000 0.56376961 0.17274606 1.0 0.00000000 0.57085512 0.19194007 1.0 0.00000000 0.57794063 0.21113408 1.0 0.00000000 0.58502614 0.23032808 1.0 0.00000000 0.59211166 0.24952209 1.0 0.00000000 0.59919717 0.26871610 1.0 0.00000000 0.60628268 0.28791010 1.0 0.00000000 0.61336819 0.30710411 1.0 0.00000000 0.62045370 0.32629812 1.0 0.00000000 0.62753922 0.34549212 1.0 0.00000000 0.63462473 0.36468613 1.0 0.50000000 0.36537527 0.63531387 1.0 0.50000000 0.34614499 0.62819209 1.0 0.50000000 0.32691472 0.62107030 1.0 0.50000000 0.30768444 0.61394852 1.0 0.50000000 0.28845416 0.60682674 1.0 0.50000000 0.26922388 0.59970496 1.0 0.50000000 0.24999361 0.59258317 1.0 0.50000000 0.23076333 0.58546139 1.0 0.50000000 0.21153305 0.57833961 1.0 0.50000000 0.19230277 0.57121783 1.0 0.50000000 0.17307250 0.56409604 1.0 0.50000000 0.15384222 0.55697426 1.0 0.50000000 0.13461194 0.54985248 1.0 0.50000000 0.11538166 0.54273070 1.0 0.50000000 0.09615139 0.53560891 1.0 0.50000000 0.07692111 0.52848713 1.0 0.50000000 0.05769083 0.52136535 1.0 0.50000000 0.03846055 0.51424357 1.0 0.50000000 0.01923028 0.50712178 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.48214286 1.0 0.50000000 0.00000000 0.46428571 1.0 0.50000000 0.00000000 0.44642857 1.0 0.50000000 0.00000000 0.42857143 1.0 0.50000000 0.00000000 0.41071429 1.0 0.50000000 0.00000000 0.39285714 1.0 0.50000000 0.00000000 0.37500000 1.0 0.50000000 0.00000000 0.35714286 1.0 0.50000000 0.00000000 0.33928571 1.0 0.50000000 0.00000000 0.32142857 1.0 0.50000000 0.00000000 0.30357143 1.0 0.50000000 0.00000000 0.28571429 1.0 0.50000000 0.00000000 0.26785714 1.0 0.50000000 0.00000000 0.25000000 1.0 0.50000000 0.00000000 0.23214286 1.0 0.50000000 0.00000000 0.21428571 1.0 0.50000000 0.00000000 0.19642857 1.0 0.50000000 0.00000000 0.17857143 1.0 0.50000000 0.00000000 0.16071429 1.0 0.50000000 0.00000000 0.14285714 1.0 0.50000000 0.00000000 0.12500000 1.0 0.50000000 0.00000000 0.10714286 1.0 0.50000000 0.00000000 0.08928571 1.0 0.50000000 0.00000000 0.07142857 1.0 0.50000000 0.00000000 0.05357143 1.0 0.50000000 0.00000000 0.03571429 1.0 0.50000000 0.00000000 0.01785714 1.0 0.50000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01923077 0.00000000 0.50000000 1.0 0.03846154 0.00000000 0.50000000 1.0 0.05769231 0.00000000 0.50000000 1.0 0.07692308 0.00000000 0.50000000 1.0 0.09615385 0.00000000 0.50000000 1.0 0.11538462 0.00000000 0.50000000 1.0 0.13461538 0.00000000 0.50000000 1.0 0.15384615 0.00000000 0.50000000 1.0 0.17307692 0.00000000 0.50000000 1.0 0.19230769 0.00000000 0.50000000 1.0 0.21153846 0.00000000 0.50000000 1.0 0.23076923 0.00000000 0.50000000 1.0 0.25000000 0.00000000 0.50000000 1.0 0.26923077 0.00000000 0.50000000 1.0 0.28846154 0.00000000 0.50000000 1.0 0.30769231 0.00000000 0.50000000 1.0 0.32692308 0.00000000 0.50000000 1.0 0.34615385 0.00000000 0.50000000 1.0 0.36538462 0.00000000 0.50000000 1.0 0.38461538 0.00000000 0.50000000 1.0 0.40384615 0.00000000 0.50000000 1.0 0.42307692 0.00000000 0.50000000 1.0 0.44230769 0.00000000 0.50000000 1.0 0.46153846 0.00000000 0.50000000 1.0 0.48076923 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0