! Pwscf input file created with ciftopw.py ! Compound: P2CS2(OF)2 &control calculation = 'bands' prefix = 'P2CS2xOFx2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.1471586572919996 celldm(2) = 1.2885812072184193 celldm(3) = 1.9768201617921592 celldm(4) = 0.1974862477739060 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 18 ntyp = 5 ecutwfc = 50.00000000 ecutrho = 327.00000000 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 F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF C 12.0107 C.rel-pbe-n-rrkjus_psl.1.0.0.UPF P 30.9738 P.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 176 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.03846154 1.0 0.00000000 0.00000000 0.07692308 1.0 0.00000000 0.00000000 0.11538462 1.0 0.00000000 0.00000000 0.15384615 1.0 0.00000000 0.00000000 0.19230769 1.0 0.00000000 0.00000000 0.23076923 1.0 0.00000000 0.00000000 0.26923077 1.0 0.00000000 0.00000000 0.30769231 1.0 0.00000000 0.00000000 0.34615385 1.0 0.00000000 0.00000000 0.38461538 1.0 0.00000000 0.00000000 0.42307692 1.0 0.00000000 0.00000000 0.46153846 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.02518413 0.50762991 1.0 0.00000000 0.05036826 0.51525981 1.0 0.00000000 0.07555240 0.52288972 1.0 0.00000000 0.10073653 0.53051963 1.0 0.00000000 0.12592066 0.53814953 1.0 0.00000000 0.15110479 0.54577944 1.0 0.00000000 0.17628892 0.55340935 1.0 0.00000000 0.20147306 0.56103925 1.0 0.00000000 0.22665719 0.56866916 1.0 0.00000000 0.25184132 0.57629906 1.0 0.00000000 0.27702545 0.58392897 1.0 0.00000000 0.30220958 0.59155888 1.0 0.00000000 0.32739372 0.59918878 1.0 0.00000000 0.35257785 0.60681869 1.0 0.00000000 0.37776198 0.61444860 1.0 0.00000000 0.40294611 0.62207850 1.0 0.00000000 0.42813024 0.62970841 1.0 0.00000000 0.45331438 0.63733832 1.0 0.00000000 0.45331438 0.63733832 1.0 0.00000000 0.46265150 0.60987065 1.0 0.00000000 0.47198863 0.58240299 1.0 0.00000000 0.48132575 0.55493533 1.0 0.00000000 0.49066288 0.52746766 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.02000000 0.50000000 0.50000000 1.0 0.04000000 0.50000000 0.50000000 1.0 0.06000000 0.50000000 0.50000000 1.0 0.08000000 0.50000000 0.50000000 1.0 0.10000000 0.50000000 0.50000000 1.0 0.12000000 0.50000000 0.50000000 1.0 0.14000000 0.50000000 0.50000000 1.0 0.16000000 0.50000000 0.50000000 1.0 0.18000000 0.50000000 0.50000000 1.0 0.20000000 0.50000000 0.50000000 1.0 0.22000000 0.50000000 0.50000000 1.0 0.24000000 0.50000000 0.50000000 1.0 0.26000000 0.50000000 0.50000000 1.0 0.28000000 0.50000000 0.50000000 1.0 0.30000000 0.50000000 0.50000000 1.0 0.32000000 0.50000000 0.50000000 1.0 0.34000000 0.50000000 0.50000000 1.0 0.36000000 0.50000000 0.50000000 1.0 0.38000000 0.50000000 0.50000000 1.0 0.40000000 0.50000000 0.50000000 1.0 0.42000000 0.50000000 0.50000000 1.0 0.44000000 0.50000000 0.50000000 1.0 0.46000000 0.50000000 0.50000000 1.0 0.48000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50933712 0.47253234 1.0 0.50000000 0.51867425 0.44506467 1.0 0.50000000 0.52801137 0.41759701 1.0 0.50000000 0.53734850 0.39012935 1.0 0.50000000 0.54668562 0.36266168 1.0 0.50000000 0.54668562 0.36266168 1.0 0.50000000 0.54149833 0.32236594 1.0 0.50000000 0.53631104 0.28207020 1.0 0.50000000 0.53112375 0.24177446 1.0 0.50000000 0.52593646 0.20147871 1.0 0.50000000 0.52074917 0.16118297 1.0 0.50000000 0.51556187 0.12088723 1.0 0.50000000 0.51037458 0.08059149 1.0 0.50000000 0.50518729 0.04029574 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.48000000 0.50000000 0.00000000 1.0 0.46000000 0.50000000 0.00000000 1.0 0.44000000 0.50000000 0.00000000 1.0 0.42000000 0.50000000 0.00000000 1.0 0.40000000 0.50000000 0.00000000 1.0 0.38000000 0.50000000 0.00000000 1.0 0.36000000 0.50000000 0.00000000 1.0 0.34000000 0.50000000 0.00000000 1.0 0.32000000 0.50000000 0.00000000 1.0 0.30000000 0.50000000 0.00000000 1.0 0.28000000 0.50000000 0.00000000 1.0 0.26000000 0.50000000 0.00000000 1.0 0.24000000 0.50000000 0.00000000 1.0 0.22000000 0.50000000 0.00000000 1.0 0.20000000 0.50000000 0.00000000 1.0 0.18000000 0.50000000 0.00000000 1.0 0.16000000 0.50000000 0.00000000 1.0 0.14000000 0.50000000 0.00000000 1.0 0.12000000 0.50000000 0.00000000 1.0 0.10000000 0.50000000 0.00000000 1.0 0.08000000 0.50000000 0.00000000 1.0 0.06000000 0.50000000 0.00000000 1.0 0.04000000 0.50000000 0.00000000 1.0 0.02000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50518729 0.04029574 1.0 0.00000000 0.51037458 0.08059149 1.0 0.00000000 0.51556187 0.12088723 1.0 0.00000000 0.52074917 0.16118297 1.0 0.00000000 0.52593646 0.20147871 1.0 0.00000000 0.53112375 0.24177446 1.0 0.00000000 0.53631104 0.28207020 1.0 0.00000000 0.54149833 0.32236594 1.0 0.00000000 0.54668562 0.36266168 1.0 0.50000000 0.45331438 0.63733832 1.0 0.50000000 0.42813024 0.62970841 1.0 0.50000000 0.40294611 0.62207850 1.0 0.50000000 0.37776198 0.61444860 1.0 0.50000000 0.35257785 0.60681869 1.0 0.50000000 0.32739372 0.59918878 1.0 0.50000000 0.30220958 0.59155888 1.0 0.50000000 0.27702545 0.58392897 1.0 0.50000000 0.25184132 0.57629906 1.0 0.50000000 0.22665719 0.56866916 1.0 0.50000000 0.20147306 0.56103925 1.0 0.50000000 0.17628892 0.55340935 1.0 0.50000000 0.15110479 0.54577944 1.0 0.50000000 0.12592066 0.53814953 1.0 0.50000000 0.10073653 0.53051963 1.0 0.50000000 0.07555240 0.52288972 1.0 0.50000000 0.05036826 0.51525981 1.0 0.50000000 0.02518413 0.50762991 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.46153846 1.0 0.50000000 0.00000000 0.42307692 1.0 0.50000000 0.00000000 0.38461538 1.0 0.50000000 0.00000000 0.34615385 1.0 0.50000000 0.00000000 0.30769231 1.0 0.50000000 0.00000000 0.26923077 1.0 0.50000000 0.00000000 0.23076923 1.0 0.50000000 0.00000000 0.19230769 1.0 0.50000000 0.00000000 0.15384615 1.0 0.50000000 0.00000000 0.11538462 1.0 0.50000000 0.00000000 0.07692308 1.0 0.50000000 0.00000000 0.03846154 1.0 0.50000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.02000000 0.00000000 0.50000000 1.0 0.04000000 0.00000000 0.50000000 1.0 0.06000000 0.00000000 0.50000000 1.0 0.08000000 0.00000000 0.50000000 1.0 0.10000000 0.00000000 0.50000000 1.0 0.12000000 0.00000000 0.50000000 1.0 0.14000000 0.00000000 0.50000000 1.0 0.16000000 0.00000000 0.50000000 1.0 0.18000000 0.00000000 0.50000000 1.0 0.20000000 0.00000000 0.50000000 1.0 0.22000000 0.00000000 0.50000000 1.0 0.24000000 0.00000000 0.50000000 1.0 0.26000000 0.00000000 0.50000000 1.0 0.28000000 0.00000000 0.50000000 1.0 0.30000000 0.00000000 0.50000000 1.0 0.32000000 0.00000000 0.50000000 1.0 0.34000000 0.00000000 0.50000000 1.0 0.36000000 0.00000000 0.50000000 1.0 0.38000000 0.00000000 0.50000000 1.0 0.40000000 0.00000000 0.50000000 1.0 0.42000000 0.00000000 0.50000000 1.0 0.44000000 0.00000000 0.50000000 1.0 0.46000000 0.00000000 0.50000000 1.0 0.48000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0