! Pwscf input file created with ciftopw.py ! Compound: Ba2S3 &control calculation = 'bands' prefix = 'Ba2S3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 17.1412727891195118 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.7729883034285204 celldm(5) = -0.7729883034285204 celldm(6) = 0.5459766068570413 nat = 10 ntyp = 2 ecutwfc = 40.00000000 ecutrho = 193.00000000 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 Ba 137.3270 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 239 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.01351351 1.0 0.00000000 0.00000000 0.02702703 1.0 0.00000000 0.00000000 0.04054054 1.0 0.00000000 0.00000000 0.05405405 1.0 0.00000000 0.00000000 0.06756757 1.0 0.00000000 0.00000000 0.08108108 1.0 0.00000000 0.00000000 0.09459459 1.0 0.00000000 0.00000000 0.10810811 1.0 0.00000000 0.00000000 0.12162162 1.0 0.00000000 0.00000000 0.13513514 1.0 -0.00000000 0.00000000 0.14864865 1.0 0.00000000 0.00000000 0.16216216 1.0 -0.00000000 0.00000000 0.17567568 1.0 0.00000000 0.00000000 0.18918919 1.0 -0.00000000 0.00000000 0.20270270 1.0 0.00000000 0.00000000 0.21621622 1.0 -0.00000000 0.00000000 0.22972973 1.0 0.00000000 0.00000000 0.24324324 1.0 0.00000000 0.00000000 0.25675676 1.0 0.00000000 0.00000000 0.27027027 1.0 0.00000000 0.00000000 0.28378378 1.0 -0.00000000 0.00000000 0.29729730 1.0 0.00000000 0.00000000 0.31081081 1.0 0.00000000 0.00000000 0.32432432 1.0 0.00000000 0.00000000 0.33783784 1.0 -0.00000000 0.00000000 0.35135135 1.0 0.00000000 0.00000000 0.36486486 1.0 0.00000000 0.00000000 0.37837838 1.0 -0.00000000 0.00000000 0.39189189 1.0 -0.00000000 0.00000000 0.40540541 1.0 0.00000000 0.00000000 0.41891892 1.0 0.00000000 0.00000000 0.43243243 1.0 0.00000000 0.00000000 0.44594595 1.0 -0.00000000 0.00000000 0.45945946 1.0 0.00000000 0.00000000 0.47297297 1.0 0.00000000 0.00000000 0.48648649 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.01223669 0.01223669 0.50000000 1.0 -0.02447339 0.02447339 0.50000000 1.0 -0.03671008 0.03671008 0.50000000 1.0 -0.04894677 0.04894677 0.50000000 1.0 -0.06118347 0.06118347 0.50000000 1.0 -0.07342016 0.07342016 0.50000000 1.0 -0.07342016 0.07342016 0.50000000 1.0 -0.08311516 0.08311516 0.49030500 1.0 -0.09281015 0.09281015 0.48061001 1.0 -0.10250515 0.10250515 0.47091501 1.0 -0.11220014 0.11220014 0.46122001 1.0 -0.12189514 0.12189514 0.45152502 1.0 -0.13159014 0.13159014 0.44183002 1.0 -0.14128513 0.14128513 0.43213503 1.0 -0.15098013 0.15098013 0.42244003 1.0 -0.16067513 0.16067513 0.41274503 1.0 -0.17037012 0.17037012 0.40305004 1.0 -0.18006512 0.18006512 0.39335504 1.0 -0.18976012 0.18976012 0.38366004 1.0 -0.19945511 0.19945511 0.37396505 1.0 -0.20915011 0.20915011 0.36427005 1.0 -0.21884510 0.21884510 0.35457505 1.0 -0.22854010 0.22854010 0.34488006 1.0 -0.23823510 0.23823510 0.33518506 1.0 -0.24793009 0.24793009 0.32549007 1.0 -0.25762509 0.25762509 0.31579507 1.0 -0.26732009 0.26732009 0.30610007 1.0 -0.27701508 0.27701508 0.29640508 1.0 -0.28671008 0.28671008 0.28671008 1.0 -0.28671008 0.28671008 0.28671008 1.0 -0.27715308 0.27715308 0.27715308 1.0 -0.26759607 0.26759607 0.26759607 1.0 -0.25803907 0.25803907 0.25803907 1.0 -0.24848207 0.24848207 0.24848207 1.0 -0.23892507 0.23892507 0.23892507 1.0 -0.22936806 0.22936806 0.22936806 1.0 -0.21981106 0.21981106 0.21981106 1.0 -0.21025406 0.21025406 0.21025406 1.0 -0.20069706 0.20069706 0.20069706 1.0 -0.19114005 0.19114005 0.19114005 1.0 -0.18158305 0.18158305 0.18158305 1.0 -0.17202605 0.17202605 0.17202605 1.0 -0.16246905 0.16246905 0.16246905 1.0 -0.15291204 0.15291204 0.15291204 1.0 -0.14335504 0.14335504 0.14335504 1.0 -0.13379804 0.13379804 0.13379804 1.0 -0.12424103 0.12424103 0.12424103 1.0 -0.11468403 0.11468403 0.11468403 1.0 -0.10512703 0.10512703 0.10512703 1.0 -0.09557003 0.09557003 0.09557003 1.0 -0.08601302 0.08601302 0.08601302 1.0 -0.07645602 0.07645602 0.07645602 1.0 -0.06689902 0.06689902 0.06689902 1.0 -0.05734202 0.05734202 0.05734202 1.0 -0.04778501 0.04778501 0.04778501 1.0 -0.03822801 0.03822801 0.03822801 1.0 -0.02867101 0.02867101 0.02867101 1.0 -0.01911401 0.01911401 0.01911401 1.0 -0.00955700 0.00955700 0.00955700 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.02500000 0.02500000 -0.02500000 1.0 0.05000000 0.05000000 -0.05000000 1.0 0.07500000 0.07500000 -0.07500000 1.0 0.10000000 0.10000000 -0.10000000 1.0 0.12500000 0.12500000 -0.12500000 1.0 0.15000000 0.15000000 -0.15000000 1.0 0.17500000 0.17500000 -0.17500000 1.0 0.20000000 0.20000000 -0.20000000 1.0 0.22500000 0.22500000 -0.22500000 1.0 0.25000000 0.25000000 -0.25000000 1.0 0.27500000 0.27500000 -0.27500000 1.0 0.30000000 0.30000000 -0.30000000 1.0 0.32500000 0.32500000 -0.32500000 1.0 0.35000000 0.35000000 -0.35000000 1.0 0.37500000 0.37500000 -0.37500000 1.0 0.40000000 0.40000000 -0.40000000 1.0 0.42500000 0.42500000 -0.42500000 1.0 0.45000000 0.45000000 -0.45000000 1.0 0.47500000 0.47500000 -0.47500000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.49030500 0.50969500 -0.49030500 1.0 0.48061001 0.51938999 -0.48061001 1.0 0.47091501 0.52908499 -0.47091501 1.0 0.46122001 0.53877999 -0.46122001 1.0 0.45152502 0.54847498 -0.45152502 1.0 0.44183002 0.55816998 -0.44183002 1.0 0.43213503 0.56786497 -0.43213503 1.0 0.42244003 0.57755997 -0.42244003 1.0 0.41274503 0.58725497 -0.41274503 1.0 0.40305004 0.59694996 -0.40305004 1.0 0.39335504 0.60664496 -0.39335504 1.0 0.38366004 0.61633996 -0.38366004 1.0 0.37396505 0.62603495 -0.37396505 1.0 0.36427005 0.63572995 -0.36427005 1.0 0.35457505 0.64542495 -0.35457505 1.0 0.34488006 0.65511994 -0.34488006 1.0 0.33518506 0.66481494 -0.33518506 1.0 0.32549007 0.67450993 -0.32549007 1.0 0.31579507 0.68420493 -0.31579507 1.0 0.30610007 0.69389993 -0.30610007 1.0 0.29640508 0.70359492 -0.29640508 1.0 0.28671008 0.71328992 -0.28671008 1.0 0.28671008 0.71328992 -0.28671008 1.0 0.26064553 0.69389993 -0.26064553 1.0 0.23458097 0.67450993 -0.23458097 1.0 0.20851642 0.65511994 -0.20851642 1.0 0.18245187 0.63572995 -0.18245187 1.0 0.15638732 0.61633996 -0.15638732 1.0 0.13032276 0.59694996 -0.13032276 1.0 0.10425821 0.57755997 -0.10425821 1.0 0.07819366 0.55816998 -0.07819366 1.0 0.05212911 0.53877999 -0.05212911 1.0 0.02606455 0.51938999 -0.02606455 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00961538 0.49038462 0.00961538 1.0 0.01923077 0.48076923 0.01923077 1.0 0.02884615 0.47115385 0.02884615 1.0 0.03846154 0.46153846 0.03846154 1.0 0.04807692 0.45192308 0.04807692 1.0 0.05769231 0.44230769 0.05769231 1.0 0.06730769 0.43269231 0.06730769 1.0 0.07692308 0.42307692 0.07692308 1.0 0.08653846 0.41346154 0.08653846 1.0 0.09615385 0.40384615 0.09615385 1.0 0.10576923 0.39423077 0.10576923 1.0 0.11538462 0.38461538 0.11538462 1.0 0.12500000 0.37500000 0.12500000 1.0 0.13461538 0.36538462 0.13461538 1.0 0.14423077 0.35576923 0.14423077 1.0 0.15384615 0.34615385 0.15384615 1.0 0.16346154 0.33653846 0.16346154 1.0 0.17307692 0.32692308 0.17307692 1.0 0.18269231 0.31730769 0.18269231 1.0 0.19230769 0.30769231 0.19230769 1.0 0.20192308 0.29807692 0.20192308 1.0 0.21153846 0.28846154 0.21153846 1.0 0.22115385 0.27884615 0.22115385 1.0 0.23076923 0.26923077 0.23076923 1.0 0.24038462 0.25961538 0.24038462 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.27083333 0.27083333 0.22304832 1.0 0.29166667 0.29166667 0.19609664 1.0 0.31250000 0.31250000 0.16914496 1.0 0.33333333 0.33333333 0.14219328 1.0 0.35416667 0.35416667 0.11524160 1.0 0.37500000 0.37500000 0.08828992 1.0 0.39583333 0.39583333 0.06133824 1.0 0.41666667 0.41666667 0.03438656 1.0 0.43750000 0.43750000 0.00743488 1.0 0.45833333 0.45833333 -0.01951680 1.0 0.47916667 0.47916667 -0.04646848 1.0 0.50000000 0.50000000 -0.07342016 1.0 0.50000000 0.50000000 -0.07342016 1.0 0.50000000 0.50000000 -0.08675078 1.0 0.50000000 0.50000000 -0.10008140 1.0 0.50000000 0.50000000 -0.11341202 1.0 0.50000000 0.50000000 -0.12674264 1.0 0.50000000 0.50000000 -0.14007326 1.0 0.50000000 0.50000000 -0.15340388 1.0 0.50000000 0.50000000 -0.16673450 1.0 0.50000000 0.50000000 -0.18006512 1.0 0.50000000 0.50000000 -0.19339574 1.0 0.50000000 0.50000000 -0.20672636 1.0 0.50000000 0.50000000 -0.22005698 1.0 0.50000000 0.50000000 -0.23338760 1.0 0.50000000 0.50000000 -0.24671822 1.0 0.50000000 0.50000000 -0.26004884 1.0 0.50000000 0.50000000 -0.27337946 1.0 0.50000000 0.50000000 -0.28671008 1.0 0.50000000 0.50000000 -0.30004070 1.0 0.50000000 0.50000000 -0.31337132 1.0 0.50000000 0.50000000 -0.32670194 1.0 0.50000000 0.50000000 -0.34003256 1.0 0.50000000 0.50000000 -0.35336318 1.0 0.50000000 0.50000000 -0.36669380 1.0 0.50000000 0.50000000 -0.38002442 1.0 0.50000000 0.50000000 -0.39335504 1.0 0.50000000 0.50000000 -0.40668566 1.0 0.50000000 0.50000000 -0.42001628 1.0 0.50000000 0.50000000 -0.43334690 1.0 0.50000000 0.50000000 -0.44667752 1.0 0.50000000 0.50000000 -0.46000814 1.0 0.50000000 0.50000000 -0.47333876 1.0 0.50000000 0.50000000 -0.48666938 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.02500000 0.02500000 0.47500000 1.0 0.05000000 0.05000000 0.45000000 1.0 0.07500000 0.07500000 0.42500000 1.0 0.10000000 0.10000000 0.40000000 1.0 0.12500000 0.12500000 0.37500000 1.0 0.15000000 0.15000000 0.35000000 1.0 0.17500000 0.17500000 0.32500000 1.0 0.20000000 0.20000000 0.30000000 1.0 0.22500000 0.22500000 0.27500000 1.0 0.25000000 0.25000000 0.25000000 1.0