! Pwscf input file created with ciftopw.py ! Compound: AlSCl3O2 &control calculation = 'bands' prefix = 'AlSCl3O2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.6936244199320001 celldm(2) = 1.1879444085326438 celldm(3) = 1.2630898513251456 celldm(4) = -0.0732730099256163 celldm(5) = -0.2859559704097416 celldm(6) = -0.3297071226744095 nat = 14 ntyp = 4 ecutwfc = 47.00000000 ecutrho = 324.00000000 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 Al 26.9815 Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 213 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.47916667 0.00000000 1.0 0.00000000 -0.45833333 0.00000000 1.0 0.00000000 -0.43750000 0.00000000 1.0 0.00000000 -0.41666667 0.00000000 1.0 0.00000000 -0.39583333 0.00000000 1.0 0.00000000 -0.37500000 0.00000000 1.0 0.00000000 -0.35416667 0.00000000 1.0 0.00000000 -0.33333333 0.00000000 1.0 0.00000000 -0.31250000 0.00000000 1.0 0.00000000 -0.29166667 0.00000000 1.0 0.00000000 -0.27083333 0.00000000 1.0 0.00000000 -0.25000000 0.00000000 1.0 0.00000000 -0.22916667 0.00000000 1.0 0.00000000 -0.20833333 0.00000000 1.0 0.00000000 -0.18750000 0.00000000 1.0 0.00000000 -0.16666667 0.00000000 1.0 0.00000000 -0.14583333 0.00000000 1.0 0.00000000 -0.12500000 0.00000000 1.0 0.00000000 -0.10416667 0.00000000 1.0 0.00000000 -0.08333333 0.00000000 1.0 0.00000000 -0.06250000 0.00000000 1.0 0.00000000 -0.04166667 0.00000000 1.0 0.00000000 -0.02083333 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 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 -0.50000000 -0.00000000 1.0 0.48333333 -0.48333333 -0.00000000 1.0 0.46666667 -0.46666667 0.00000000 1.0 0.45000000 -0.45000000 -0.00000000 1.0 0.43333333 -0.43333333 -0.00000000 1.0 0.41666667 -0.41666667 -0.00000000 1.0 0.40000000 -0.40000000 0.00000000 1.0 0.38333333 -0.38333333 -0.00000000 1.0 0.36666667 -0.36666667 -0.00000000 1.0 0.35000000 -0.35000000 0.00000000 1.0 0.33333333 -0.33333333 -0.00000000 1.0 0.31666667 -0.31666667 -0.00000000 1.0 0.30000000 -0.30000000 -0.00000000 1.0 0.28333333 -0.28333333 0.00000000 1.0 0.26666667 -0.26666667 -0.00000000 1.0 0.25000000 -0.25000000 -0.00000000 1.0 0.23333333 -0.23333333 -0.00000000 1.0 0.21666667 -0.21666667 0.00000000 1.0 0.20000000 -0.20000000 0.00000000 1.0 0.18333333 -0.18333333 -0.00000000 1.0 0.16666667 -0.16666667 -0.00000000 1.0 0.15000000 -0.15000000 0.00000000 1.0 0.13333333 -0.13333333 -0.00000000 1.0 0.11666667 -0.11666667 0.00000000 1.0 0.10000000 -0.10000000 -0.00000000 1.0 0.08333333 -0.08333333 0.00000000 1.0 0.06666667 -0.06666667 -0.00000000 1.0 0.05000000 -0.05000000 -0.00000000 1.0 0.03333333 -0.03333333 -0.00000000 1.0 0.01666667 -0.01666667 -0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.01666667 -0.00000000 0.01666667 1.0 -0.03333333 -0.00000000 0.03333333 1.0 -0.05000000 0.00000000 0.05000000 1.0 -0.06666667 -0.00000000 0.06666667 1.0 -0.08333333 -0.00000000 0.08333333 1.0 -0.10000000 0.00000000 0.10000000 1.0 -0.11666667 0.00000000 0.11666667 1.0 -0.13333333 -0.00000000 0.13333333 1.0 -0.15000000 0.00000000 0.15000000 1.0 -0.16666667 -0.00000000 0.16666667 1.0 -0.18333333 0.00000000 0.18333333 1.0 -0.20000000 0.00000000 0.20000000 1.0 -0.21666667 -0.00000000 0.21666667 1.0 -0.23333333 0.00000000 0.23333333 1.0 -0.25000000 0.00000000 0.25000000 1.0 -0.26666667 -0.00000000 0.26666667 1.0 -0.28333333 0.00000000 0.28333333 1.0 -0.30000000 0.00000000 0.30000000 1.0 -0.31666667 -0.00000000 0.31666667 1.0 -0.33333333 -0.00000000 0.33333333 1.0 -0.35000000 0.00000000 0.35000000 1.0 -0.36666667 0.00000000 0.36666667 1.0 -0.38333333 0.00000000 0.38333333 1.0 -0.40000000 0.00000000 0.40000000 1.0 -0.41666667 0.00000000 0.41666667 1.0 -0.43333333 -0.00000000 0.43333333 1.0 -0.45000000 -0.00000000 0.45000000 1.0 -0.46666667 0.00000000 0.46666667 1.0 -0.48333333 0.00000000 0.48333333 1.0 -0.50000000 0.00000000 0.50000000 1.0 -0.50000000 -0.50000000 0.50000000 1.0 -0.48809524 -0.48809524 0.48809524 1.0 -0.47619048 -0.47619048 0.47619048 1.0 -0.46428571 -0.46428571 0.46428571 1.0 -0.45238095 -0.45238095 0.45238095 1.0 -0.44047619 -0.44047619 0.44047619 1.0 -0.42857143 -0.42857143 0.42857143 1.0 -0.41666667 -0.41666667 0.41666667 1.0 -0.40476190 -0.40476190 0.40476190 1.0 -0.39285714 -0.39285714 0.39285714 1.0 -0.38095238 -0.38095238 0.38095238 1.0 -0.36904762 -0.36904762 0.36904762 1.0 -0.35714286 -0.35714286 0.35714286 1.0 -0.34523810 -0.34523810 0.34523810 1.0 -0.33333333 -0.33333333 0.33333333 1.0 -0.32142857 -0.32142857 0.32142857 1.0 -0.30952381 -0.30952381 0.30952381 1.0 -0.29761905 -0.29761905 0.29761905 1.0 -0.28571429 -0.28571429 0.28571429 1.0 -0.27380952 -0.27380952 0.27380952 1.0 -0.26190476 -0.26190476 0.26190476 1.0 -0.25000000 -0.25000000 0.25000000 1.0 -0.23809524 -0.23809524 0.23809524 1.0 -0.22619048 -0.22619048 0.22619048 1.0 -0.21428571 -0.21428571 0.21428571 1.0 -0.20238095 -0.20238095 0.20238095 1.0 -0.19047619 -0.19047619 0.19047619 1.0 -0.17857143 -0.17857143 0.17857143 1.0 -0.16666667 -0.16666667 0.16666667 1.0 -0.15476190 -0.15476190 0.15476190 1.0 -0.14285714 -0.14285714 0.14285714 1.0 -0.13095238 -0.13095238 0.13095238 1.0 -0.11904762 -0.11904762 0.11904762 1.0 -0.10714286 -0.10714286 0.10714286 1.0 -0.09523810 -0.09523810 0.09523810 1.0 -0.08333333 -0.08333333 0.08333333 1.0 -0.07142857 -0.07142857 0.07142857 1.0 -0.05952381 -0.05952381 0.05952381 1.0 -0.04761905 -0.04761905 0.04761905 1.0 -0.03571429 -0.03571429 0.03571429 1.0 -0.02380952 -0.02380952 0.02380952 1.0 -0.01190476 -0.01190476 0.01190476 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.02272727 1.0 0.00000000 0.00000000 0.04545455 1.0 0.00000000 0.00000000 0.06818182 1.0 0.00000000 0.00000000 0.09090909 1.0 0.00000000 0.00000000 0.11363636 1.0 0.00000000 0.00000000 0.13636364 1.0 0.00000000 0.00000000 0.15909091 1.0 0.00000000 0.00000000 0.18181818 1.0 0.00000000 0.00000000 0.20454545 1.0 0.00000000 0.00000000 0.22727273 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.27272727 1.0 0.00000000 0.00000000 0.29545455 1.0 0.00000000 0.00000000 0.31818182 1.0 0.00000000 0.00000000 0.34090909 1.0 0.00000000 0.00000000 0.36363636 1.0 0.00000000 0.00000000 0.38636364 1.0 0.00000000 0.00000000 0.40909091 1.0 0.00000000 0.00000000 0.43181818 1.0 0.00000000 0.00000000 0.45454545 1.0 0.00000000 0.00000000 0.47727273 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 -0.50000000 0.50000000 1.0 0.00000000 -0.48275862 0.48275862 1.0 0.00000000 -0.46551724 0.46551724 1.0 0.00000000 -0.44827586 0.44827586 1.0 0.00000000 -0.43103448 0.43103448 1.0 0.00000000 -0.41379310 0.41379310 1.0 0.00000000 -0.39655172 0.39655172 1.0 0.00000000 -0.37931034 0.37931034 1.0 0.00000000 -0.36206897 0.36206897 1.0 0.00000000 -0.34482759 0.34482759 1.0 0.00000000 -0.32758621 0.32758621 1.0 0.00000000 -0.31034483 0.31034483 1.0 0.00000000 -0.29310345 0.29310345 1.0 0.00000000 -0.27586207 0.27586207 1.0 0.00000000 -0.25862069 0.25862069 1.0 0.00000000 -0.24137931 0.24137931 1.0 0.00000000 -0.22413793 0.22413793 1.0 0.00000000 -0.20689655 0.20689655 1.0 0.00000000 -0.18965517 0.18965517 1.0 0.00000000 -0.17241379 0.17241379 1.0 0.00000000 -0.15517241 0.15517241 1.0 0.00000000 -0.13793103 0.13793103 1.0 0.00000000 -0.12068966 0.12068966 1.0 0.00000000 -0.10344828 0.10344828 1.0 0.00000000 -0.08620690 0.08620690 1.0 0.00000000 -0.06896552 0.06896552 1.0 0.00000000 -0.05172414 0.05172414 1.0 0.00000000 -0.03448276 0.03448276 1.0 0.00000000 -0.01724138 0.01724138 1.0 0.00000000 0.00000000 0.00000000 1.0