! Pwscf input file created with ciftopw.py ! Compound: BaS &control calculation = 'bands' prefix = 'BaS' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.2612121202699988 celldm(2) = 1.3130755064456723 celldm(3) = 1.6298342541436466 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 8 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 292 0.00000000 0.00000000 0.00000000 1.0 0.01724138 0.00000000 0.00000000 1.0 0.03448276 0.00000000 0.00000000 1.0 0.05172414 -0.00000000 0.00000000 1.0 0.06896552 0.00000000 0.00000000 1.0 0.08620690 0.00000000 0.00000000 1.0 0.10344828 -0.00000000 0.00000000 1.0 0.12068966 0.00000000 0.00000000 1.0 0.13793103 0.00000000 0.00000000 1.0 0.15517241 0.00000000 0.00000000 1.0 0.17241379 0.00000000 0.00000000 1.0 0.18965517 0.00000000 0.00000000 1.0 0.20689655 -0.00000000 0.00000000 1.0 0.22413793 0.00000000 0.00000000 1.0 0.24137931 0.00000000 0.00000000 1.0 0.25862069 0.00000000 0.00000000 1.0 0.27586207 0.00000000 0.00000000 1.0 0.29310345 0.00000000 0.00000000 1.0 0.31034483 0.00000000 0.00000000 1.0 0.32758621 0.00000000 0.00000000 1.0 0.34482759 0.00000000 0.00000000 1.0 0.36206897 0.00000000 0.00000000 1.0 0.37931034 0.00000000 0.00000000 1.0 0.39655172 0.00000000 0.00000000 1.0 0.41379310 -0.00000000 0.00000000 1.0 0.43103448 0.00000000 0.00000000 1.0 0.44827586 0.00000000 0.00000000 1.0 0.46551724 0.00000000 0.00000000 1.0 0.48275862 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.02173913 0.00000000 1.0 0.50000000 0.04347826 0.00000000 1.0 0.50000000 0.06521739 0.00000000 1.0 0.50000000 0.08695652 0.00000000 1.0 0.50000000 0.10869565 0.00000000 1.0 0.50000000 0.13043478 0.00000000 1.0 0.50000000 0.15217391 0.00000000 1.0 0.50000000 0.17391304 0.00000000 1.0 0.50000000 0.19565217 0.00000000 1.0 0.50000000 0.21739130 0.00000000 1.0 0.50000000 0.23913043 0.00000000 1.0 0.50000000 0.26086957 0.00000000 1.0 0.50000000 0.28260870 0.00000000 1.0 0.50000000 0.30434783 0.00000000 1.0 0.50000000 0.32608696 0.00000000 1.0 0.50000000 0.34782609 0.00000000 1.0 0.50000000 0.36956522 0.00000000 1.0 0.50000000 0.39130435 0.00000000 1.0 0.50000000 0.41304348 0.00000000 1.0 0.50000000 0.43478261 0.00000000 1.0 0.50000000 0.45652174 0.00000000 1.0 0.50000000 0.47826087 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.48275862 0.50000000 0.00000000 1.0 0.46551724 0.50000000 0.00000000 1.0 0.44827586 0.50000000 0.00000000 1.0 0.43103448 0.50000000 0.00000000 1.0 0.41379310 0.50000000 0.00000000 1.0 0.39655172 0.50000000 0.00000000 1.0 0.37931034 0.50000000 0.00000000 1.0 0.36206897 0.50000000 0.00000000 1.0 0.34482759 0.50000000 0.00000000 1.0 0.32758621 0.50000000 0.00000000 1.0 0.31034483 0.50000000 0.00000000 1.0 0.29310345 0.50000000 0.00000000 1.0 0.27586207 0.50000000 0.00000000 1.0 0.25862069 0.50000000 0.00000000 1.0 0.24137931 0.50000000 0.00000000 1.0 0.22413793 0.50000000 0.00000000 1.0 0.20689655 0.50000000 0.00000000 1.0 0.18965517 0.50000000 0.00000000 1.0 0.17241379 0.50000000 0.00000000 1.0 0.15517241 0.50000000 0.00000000 1.0 0.13793103 0.50000000 0.00000000 1.0 0.12068966 0.50000000 0.00000000 1.0 0.10344828 0.50000000 0.00000000 1.0 0.08620690 0.50000000 0.00000000 1.0 0.06896552 0.50000000 0.00000000 1.0 0.05172414 0.50000000 0.00000000 1.0 0.03448276 0.50000000 0.00000000 1.0 0.01724138 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.47826087 0.00000000 1.0 0.00000000 0.45652174 0.00000000 1.0 0.00000000 0.43478261 0.00000000 1.0 0.00000000 0.41304348 0.00000000 1.0 0.00000000 0.39130435 0.00000000 1.0 0.00000000 0.36956522 0.00000000 1.0 0.00000000 0.34782609 0.00000000 1.0 0.00000000 0.32608696 0.00000000 1.0 0.00000000 0.30434783 0.00000000 1.0 0.00000000 0.28260870 0.00000000 1.0 0.00000000 0.26086957 0.00000000 1.0 0.00000000 0.23913043 0.00000000 1.0 0.00000000 0.21739130 0.00000000 1.0 0.00000000 0.19565217 0.00000000 1.0 0.00000000 0.17391304 0.00000000 1.0 0.00000000 0.15217391 0.00000000 1.0 0.00000000 0.13043478 0.00000000 1.0 0.00000000 0.10869565 0.00000000 1.0 0.00000000 0.08695652 0.00000000 1.0 0.00000000 0.06521739 0.00000000 1.0 0.00000000 0.04347826 0.00000000 1.0 0.00000000 0.02173913 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 -0.00000000 0.02777778 1.0 0.00000000 -0.00000000 0.05555556 1.0 0.00000000 -0.00000000 0.08333333 1.0 0.00000000 -0.00000000 0.11111111 1.0 0.00000000 -0.00000000 0.13888889 1.0 0.00000000 -0.00000000 0.16666667 1.0 0.00000000 0.00000000 0.19444444 1.0 0.00000000 -0.00000000 0.22222222 1.0 0.00000000 -0.00000000 0.25000000 1.0 0.00000000 -0.00000000 0.27777778 1.0 0.00000000 0.00000000 0.30555556 1.0 0.00000000 -0.00000000 0.33333333 1.0 -0.00000000 -0.00000000 0.36111111 1.0 0.00000000 0.00000000 0.38888889 1.0 0.00000000 -0.00000000 0.41666667 1.0 0.00000000 -0.00000000 0.44444444 1.0 -0.00000000 -0.00000000 0.47222222 1.0 0.00000000 -0.00000000 0.50000000 1.0 0.00000000 -0.00000000 0.50000000 1.0 0.01724138 -0.00000000 0.50000000 1.0 0.03448276 0.00000000 0.50000000 1.0 0.05172414 -0.00000000 0.50000000 1.0 0.06896552 -0.00000000 0.50000000 1.0 0.08620690 -0.00000000 0.50000000 1.0 0.10344828 -0.00000000 0.50000000 1.0 0.12068966 -0.00000000 0.50000000 1.0 0.13793103 -0.00000000 0.50000000 1.0 0.15517241 -0.00000000 0.50000000 1.0 0.17241379 0.00000000 0.50000000 1.0 0.18965517 -0.00000000 0.50000000 1.0 0.20689655 -0.00000000 0.50000000 1.0 0.22413793 -0.00000000 0.50000000 1.0 0.24137931 0.00000000 0.50000000 1.0 0.25862069 0.00000000 0.50000000 1.0 0.27586207 0.00000000 0.50000000 1.0 0.29310345 0.00000000 0.50000000 1.0 0.31034483 0.00000000 0.50000000 1.0 0.32758621 0.00000000 0.50000000 1.0 0.34482759 0.00000000 0.50000000 1.0 0.36206897 0.00000000 0.50000000 1.0 0.37931034 0.00000000 0.50000000 1.0 0.39655172 -0.00000000 0.50000000 1.0 0.41379310 -0.00000000 0.50000000 1.0 0.43103448 -0.00000000 0.50000000 1.0 0.44827586 0.00000000 0.50000000 1.0 0.46551724 -0.00000000 0.50000000 1.0 0.48275862 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.02173913 0.50000000 1.0 0.50000000 0.04347826 0.50000000 1.0 0.50000000 0.06521739 0.50000000 1.0 0.50000000 0.08695652 0.50000000 1.0 0.50000000 0.10869565 0.50000000 1.0 0.50000000 0.13043478 0.50000000 1.0 0.50000000 0.15217391 0.50000000 1.0 0.50000000 0.17391304 0.50000000 1.0 0.50000000 0.19565217 0.50000000 1.0 0.50000000 0.21739130 0.50000000 1.0 0.50000000 0.23913043 0.50000000 1.0 0.50000000 0.26086957 0.50000000 1.0 0.50000000 0.28260870 0.50000000 1.0 0.50000000 0.30434783 0.50000000 1.0 0.50000000 0.32608696 0.50000000 1.0 0.50000000 0.34782609 0.50000000 1.0 0.50000000 0.36956522 0.50000000 1.0 0.50000000 0.39130435 0.50000000 1.0 0.50000000 0.41304348 0.50000000 1.0 0.50000000 0.43478261 0.50000000 1.0 0.50000000 0.45652174 0.50000000 1.0 0.50000000 0.47826087 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.48275862 0.50000000 0.50000000 1.0 0.46551724 0.50000000 0.50000000 1.0 0.44827586 0.50000000 0.50000000 1.0 0.43103448 0.50000000 0.50000000 1.0 0.41379310 0.50000000 0.50000000 1.0 0.39655172 0.50000000 0.50000000 1.0 0.37931034 0.50000000 0.50000000 1.0 0.36206897 0.50000000 0.50000000 1.0 0.34482759 0.50000000 0.50000000 1.0 0.32758621 0.50000000 0.50000000 1.0 0.31034483 0.50000000 0.50000000 1.0 0.29310345 0.50000000 0.50000000 1.0 0.27586207 0.50000000 0.50000000 1.0 0.25862069 0.50000000 0.50000000 1.0 0.24137931 0.50000000 0.50000000 1.0 0.22413793 0.50000000 0.50000000 1.0 0.20689655 0.50000000 0.50000000 1.0 0.18965517 0.50000000 0.50000000 1.0 0.17241379 0.50000000 0.50000000 1.0 0.15517241 0.50000000 0.50000000 1.0 0.13793103 0.50000000 0.50000000 1.0 0.12068966 0.50000000 0.50000000 1.0 0.10344828 0.50000000 0.50000000 1.0 0.08620690 0.50000000 0.50000000 1.0 0.06896552 0.50000000 0.50000000 1.0 0.05172414 0.50000000 0.50000000 1.0 0.03448276 0.50000000 0.50000000 1.0 0.01724138 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.47826087 0.50000000 1.0 0.00000000 0.45652174 0.50000000 1.0 0.00000000 0.43478261 0.50000000 1.0 0.00000000 0.41304348 0.50000000 1.0 0.00000000 0.39130435 0.50000000 1.0 0.00000000 0.36956522 0.50000000 1.0 0.00000000 0.34782609 0.50000000 1.0 0.00000000 0.32608696 0.50000000 1.0 0.00000000 0.30434783 0.50000000 1.0 0.00000000 0.28260870 0.50000000 1.0 0.00000000 0.26086957 0.50000000 1.0 0.00000000 0.23913043 0.50000000 1.0 0.00000000 0.21739130 0.50000000 1.0 0.00000000 0.19565217 0.50000000 1.0 0.00000000 0.17391304 0.50000000 1.0 0.00000000 0.15217391 0.50000000 1.0 0.00000000 0.13043478 0.50000000 1.0 0.00000000 0.10869565 0.50000000 1.0 0.00000000 0.08695652 0.50000000 1.0 0.00000000 0.06521739 0.50000000 1.0 0.00000000 0.04347826 0.50000000 1.0 0.00000000 0.02173913 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.02777778 1.0 0.00000000 0.50000000 0.05555556 1.0 0.00000000 0.50000000 0.08333333 1.0 0.00000000 0.50000000 0.11111111 1.0 0.00000000 0.50000000 0.13888889 1.0 0.00000000 0.50000000 0.16666667 1.0 0.00000000 0.50000000 0.19444444 1.0 0.00000000 0.50000000 0.22222222 1.0 0.00000000 0.50000000 0.25000000 1.0 0.00000000 0.50000000 0.27777778 1.0 0.00000000 0.50000000 0.30555556 1.0 0.00000000 0.50000000 0.33333333 1.0 -0.00000000 0.50000000 0.36111111 1.0 0.00000000 0.50000000 0.38888889 1.0 0.00000000 0.50000000 0.41666667 1.0 0.00000000 0.50000000 0.44444444 1.0 -0.00000000 0.50000000 0.47222222 1.0 0.00000000 0.50000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.47222222 1.0 0.50000000 -0.00000000 0.44444444 1.0 0.50000000 0.00000000 0.41666667 1.0 0.50000000 0.00000000 0.38888889 1.0 0.50000000 0.00000000 0.36111111 1.0 0.50000000 -0.00000000 0.33333333 1.0 0.50000000 0.00000000 0.30555556 1.0 0.50000000 0.00000000 0.27777778 1.0 0.50000000 0.00000000 0.25000000 1.0 0.50000000 0.00000000 0.22222222 1.0 0.50000000 0.00000000 0.19444444 1.0 0.50000000 -0.00000000 0.16666667 1.0 0.50000000 0.00000000 0.13888889 1.0 0.50000000 0.00000000 0.11111111 1.0 0.50000000 0.00000000 0.08333333 1.0 0.50000000 0.00000000 0.05555556 1.0 0.50000000 0.00000000 0.02777778 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.02777778 1.0 0.50000000 0.50000000 0.05555556 1.0 0.50000000 0.50000000 0.08333333 1.0 0.50000000 0.50000000 0.11111111 1.0 0.50000000 0.50000000 0.13888889 1.0 0.50000000 0.50000000 0.16666667 1.0 0.50000000 0.50000000 0.19444444 1.0 0.50000000 0.50000000 0.22222222 1.0 0.50000000 0.50000000 0.25000000 1.0 0.50000000 0.50000000 0.27777778 1.0 0.50000000 0.50000000 0.30555556 1.0 0.50000000 0.50000000 0.33333333 1.0 0.50000000 0.50000000 0.36111111 1.0 0.50000000 0.50000000 0.38888889 1.0 0.50000000 0.50000000 0.41666667 1.0 0.50000000 0.50000000 0.44444444 1.0 0.50000000 0.50000000 0.47222222 1.0 0.50000000 0.50000000 0.50000000 1.0