! Pwscf input file created with ciftopw.py ! Compound: SrSO4 &control calculation = 'bands' prefix = 'SrSO4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.5541021390554395 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = 0.5000000000000001 celldm(5) = 0.5000000000000001 celldm(6) = 0.5000000000000001 nat = 6 ntyp = 3 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 Sr 87.6200 Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 296 0.00000000 0.00000000 0.00000000 1.0 0.01136364 -0.00000000 0.01136364 1.0 0.02272727 -0.00000000 0.02272727 1.0 0.03409091 0.00000000 0.03409091 1.0 0.04545455 -0.00000000 0.04545455 1.0 0.05681818 0.00000000 0.05681818 1.0 0.06818182 0.00000000 0.06818182 1.0 0.07954545 -0.00000000 0.07954545 1.0 0.09090909 -0.00000000 0.09090909 1.0 0.10227273 0.00000000 0.10227273 1.0 0.11363636 0.00000000 0.11363636 1.0 0.12500000 0.00000000 0.12500000 1.0 0.13636364 0.00000000 0.13636364 1.0 0.14772727 -0.00000000 0.14772727 1.0 0.15909091 -0.00000000 0.15909091 1.0 0.17045455 -0.00000000 0.17045455 1.0 0.18181818 -0.00000000 0.18181818 1.0 0.19318182 0.00000000 0.19318182 1.0 0.20454545 0.00000000 0.20454545 1.0 0.21590909 0.00000000 0.21590909 1.0 0.22727273 0.00000000 0.22727273 1.0 0.23863636 0.00000000 0.23863636 1.0 0.25000000 0.00000000 0.25000000 1.0 0.26136364 -0.00000000 0.26136364 1.0 0.27272727 0.00000000 0.27272727 1.0 0.28409091 -0.00000000 0.28409091 1.0 0.29545455 -0.00000000 0.29545455 1.0 0.30681818 0.00000000 0.30681818 1.0 0.31818182 -0.00000000 0.31818182 1.0 0.32954545 -0.00000000 0.32954545 1.0 0.34090909 -0.00000000 0.34090909 1.0 0.35227273 0.00000000 0.35227273 1.0 0.36363636 -0.00000000 0.36363636 1.0 0.37500000 0.00000000 0.37500000 1.0 0.38636364 0.00000000 0.38636364 1.0 0.39772727 -0.00000000 0.39772727 1.0 0.40909091 0.00000000 0.40909091 1.0 0.42045455 -0.00000000 0.42045455 1.0 0.43181818 0.00000000 0.43181818 1.0 0.44318182 -0.00000000 0.44318182 1.0 0.45454545 0.00000000 0.45454545 1.0 0.46590909 0.00000000 0.46590909 1.0 0.47727273 0.00000000 0.47727273 1.0 0.48863636 0.00000000 0.48863636 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.01136364 0.51136364 1.0 0.50000000 0.02272727 0.52272727 1.0 0.50000000 0.03409091 0.53409091 1.0 0.50000000 0.04545455 0.54545455 1.0 0.50000000 0.05681818 0.55681818 1.0 0.50000000 0.06818182 0.56818182 1.0 0.50000000 0.07954545 0.57954545 1.0 0.50000000 0.09090909 0.59090909 1.0 0.50000000 0.10227273 0.60227273 1.0 0.50000000 0.11363636 0.61363636 1.0 0.50000000 0.12500000 0.62500000 1.0 0.50000000 0.13636364 0.63636364 1.0 0.50000000 0.14772727 0.64772727 1.0 0.50000000 0.15909091 0.65909091 1.0 0.50000000 0.17045455 0.67045455 1.0 0.50000000 0.18181818 0.68181818 1.0 0.50000000 0.19318182 0.69318182 1.0 0.50000000 0.20454545 0.70454545 1.0 0.50000000 0.21590909 0.71590909 1.0 0.50000000 0.22727273 0.72727273 1.0 0.50000000 0.23863636 0.73863636 1.0 0.50000000 0.25000000 0.75000000 1.0 0.50000000 0.25000000 0.75000000 1.0 0.49218750 0.25781250 0.75000000 1.0 0.48437500 0.26562500 0.75000000 1.0 0.47656250 0.27343750 0.75000000 1.0 0.46875000 0.28125000 0.75000000 1.0 0.46093750 0.28906250 0.75000000 1.0 0.45312500 0.29687500 0.75000000 1.0 0.44531250 0.30468750 0.75000000 1.0 0.43750000 0.31250000 0.75000000 1.0 0.42968750 0.32031250 0.75000000 1.0 0.42187500 0.32812500 0.75000000 1.0 0.41406250 0.33593750 0.75000000 1.0 0.40625000 0.34375000 0.75000000 1.0 0.39843750 0.35156250 0.75000000 1.0 0.39062500 0.35937500 0.75000000 1.0 0.38281250 0.36718750 0.75000000 1.0 0.37500000 0.37500000 0.75000000 1.0 0.37500000 0.37500000 0.75000000 1.0 0.36702128 0.36702128 0.73404255 1.0 0.35904255 0.35904255 0.71808511 1.0 0.35106383 0.35106383 0.70212766 1.0 0.34308511 0.34308511 0.68617021 1.0 0.33510638 0.33510638 0.67021277 1.0 0.32712766 0.32712766 0.65425532 1.0 0.31914894 0.31914894 0.63829787 1.0 0.31117021 0.31117021 0.62234043 1.0 0.30319149 0.30319149 0.60638298 1.0 0.29521277 0.29521277 0.59042553 1.0 0.28723404 0.28723404 0.57446809 1.0 0.27925532 0.27925532 0.55851064 1.0 0.27127660 0.27127660 0.54255319 1.0 0.26329787 0.26329787 0.52659574 1.0 0.25531915 0.25531915 0.51063830 1.0 0.24734043 0.24734043 0.49468085 1.0 0.23936170 0.23936170 0.47872340 1.0 0.23138298 0.23138298 0.46276596 1.0 0.22340426 0.22340426 0.44680851 1.0 0.21542553 0.21542553 0.43085106 1.0 0.20744681 0.20744681 0.41489362 1.0 0.19946809 0.19946809 0.39893617 1.0 0.19148936 0.19148936 0.38297872 1.0 0.18351064 0.18351064 0.36702128 1.0 0.17553191 0.17553191 0.35106383 1.0 0.16755319 0.16755319 0.33510638 1.0 0.15957447 0.15957447 0.31914894 1.0 0.15159574 0.15159574 0.30319149 1.0 0.14361702 0.14361702 0.28723404 1.0 0.13563830 0.13563830 0.27127660 1.0 0.12765957 0.12765957 0.25531915 1.0 0.11968085 0.11968085 0.23936170 1.0 0.11170213 0.11170213 0.22340426 1.0 0.10372340 0.10372340 0.20744681 1.0 0.09574468 0.09574468 0.19148936 1.0 0.08776596 0.08776596 0.17553191 1.0 0.07978723 0.07978723 0.15957447 1.0 0.07180851 0.07180851 0.14361702 1.0 0.06382979 0.06382979 0.12765957 1.0 0.05585106 0.05585106 0.11170213 1.0 0.04787234 0.04787234 0.09574468 1.0 0.03989362 0.03989362 0.07978723 1.0 0.03191489 0.03191489 0.06382979 1.0 0.02393617 0.02393617 0.04787234 1.0 0.01595745 0.01595745 0.03191489 1.0 0.00797872 0.00797872 0.01595745 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01282051 0.01282051 0.01282051 1.0 0.02564103 0.02564103 0.02564103 1.0 0.03846154 0.03846154 0.03846154 1.0 0.05128205 0.05128205 0.05128205 1.0 0.06410256 0.06410256 0.06410256 1.0 0.07692308 0.07692308 0.07692308 1.0 0.08974359 0.08974359 0.08974359 1.0 0.10256410 0.10256410 0.10256410 1.0 0.11538462 0.11538462 0.11538462 1.0 0.12820513 0.12820513 0.12820513 1.0 0.14102564 0.14102564 0.14102564 1.0 0.15384615 0.15384615 0.15384615 1.0 0.16666667 0.16666667 0.16666667 1.0 0.17948718 0.17948718 0.17948718 1.0 0.19230769 0.19230769 0.19230769 1.0 0.20512821 0.20512821 0.20512821 1.0 0.21794872 0.21794872 0.21794872 1.0 0.23076923 0.23076923 0.23076923 1.0 0.24358974 0.24358974 0.24358974 1.0 0.25641026 0.25641026 0.25641026 1.0 0.26923077 0.26923077 0.26923077 1.0 0.28205128 0.28205128 0.28205128 1.0 0.29487179 0.29487179 0.29487179 1.0 0.30769231 0.30769231 0.30769231 1.0 0.32051282 0.32051282 0.32051282 1.0 0.33333333 0.33333333 0.33333333 1.0 0.34615385 0.34615385 0.34615385 1.0 0.35897436 0.35897436 0.35897436 1.0 0.37179487 0.37179487 0.37179487 1.0 0.38461538 0.38461538 0.38461538 1.0 0.39743590 0.39743590 0.39743590 1.0 0.41025641 0.41025641 0.41025641 1.0 0.42307692 0.42307692 0.42307692 1.0 0.43589744 0.43589744 0.43589744 1.0 0.44871795 0.44871795 0.44871795 1.0 0.46153846 0.46153846 0.46153846 1.0 0.47435897 0.47435897 0.47435897 1.0 0.48717949 0.48717949 0.48717949 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50462963 0.49074074 0.50462963 1.0 0.50925926 0.48148148 0.50925926 1.0 0.51388889 0.47222222 0.51388889 1.0 0.51851852 0.46296296 0.51851852 1.0 0.52314815 0.45370370 0.52314815 1.0 0.52777778 0.44444444 0.52777778 1.0 0.53240741 0.43518519 0.53240741 1.0 0.53703704 0.42592593 0.53703704 1.0 0.54166667 0.41666667 0.54166667 1.0 0.54629630 0.40740741 0.54629630 1.0 0.55092593 0.39814815 0.55092593 1.0 0.55555556 0.38888889 0.55555556 1.0 0.56018519 0.37962963 0.56018519 1.0 0.56481481 0.37037037 0.56481481 1.0 0.56944444 0.36111111 0.56944444 1.0 0.57407407 0.35185185 0.57407407 1.0 0.57870370 0.34259259 0.57870370 1.0 0.58333333 0.33333333 0.58333333 1.0 0.58796296 0.32407407 0.58796296 1.0 0.59259259 0.31481481 0.59259259 1.0 0.59722222 0.30555556 0.59722222 1.0 0.60185185 0.29629630 0.60185185 1.0 0.60648148 0.28703704 0.60648148 1.0 0.61111111 0.27777778 0.61111111 1.0 0.61574074 0.26851852 0.61574074 1.0 0.62037037 0.25925926 0.62037037 1.0 0.62500000 0.25000000 0.62500000 1.0 0.62500000 0.25000000 0.62500000 1.0 0.61718750 0.25000000 0.63281250 1.0 0.60937500 0.25000000 0.64062500 1.0 0.60156250 0.25000000 0.64843750 1.0 0.59375000 0.25000000 0.65625000 1.0 0.58593750 0.25000000 0.66406250 1.0 0.57812500 0.25000000 0.67187500 1.0 0.57031250 0.25000000 0.67968750 1.0 0.56250000 0.25000000 0.68750000 1.0 0.55468750 0.25000000 0.69531250 1.0 0.54687500 0.25000000 0.70312500 1.0 0.53906250 0.25000000 0.71093750 1.0 0.53125000 0.25000000 0.71875000 1.0 0.52343750 0.25000000 0.72656250 1.0 0.51562500 0.25000000 0.73437500 1.0 0.50781250 0.25000000 0.74218750 1.0 0.50000000 0.25000000 0.75000000 1.0 0.50000000 0.25000000 0.75000000 1.0 0.50000000 0.25781250 0.74218750 1.0 0.50000000 0.26562500 0.73437500 1.0 0.50000000 0.27343750 0.72656250 1.0 0.50000000 0.28125000 0.71875000 1.0 0.50000000 0.28906250 0.71093750 1.0 0.50000000 0.29687500 0.70312500 1.0 0.50000000 0.30468750 0.69531250 1.0 0.50000000 0.31250000 0.68750000 1.0 0.50000000 0.32031250 0.67968750 1.0 0.50000000 0.32812500 0.67187500 1.0 0.50000000 0.33593750 0.66406250 1.0 0.50000000 0.34375000 0.65625000 1.0 0.50000000 0.35156250 0.64843750 1.0 0.50000000 0.35937500 0.64062500 1.0 0.50000000 0.36718750 0.63281250 1.0 0.50000000 0.37500000 0.62500000 1.0 0.50000000 0.38281250 0.61718750 1.0 0.50000000 0.39062500 0.60937500 1.0 0.50000000 0.39843750 0.60156250 1.0 0.50000000 0.40625000 0.59375000 1.0 0.50000000 0.41406250 0.58593750 1.0 0.50000000 0.42187500 0.57812500 1.0 0.50000000 0.42968750 0.57031250 1.0 0.50000000 0.43750000 0.56250000 1.0 0.50000000 0.44531250 0.55468750 1.0 0.50000000 0.45312500 0.54687500 1.0 0.50000000 0.46093750 0.53906250 1.0 0.50000000 0.46875000 0.53125000 1.0 0.50000000 0.47656250 0.52343750 1.0 0.50000000 0.48437500 0.51562500 1.0 0.50000000 0.49218750 0.50781250 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.49537037 0.49537037 0.50925926 1.0 0.49074074 0.49074074 0.51851852 1.0 0.48611111 0.48611111 0.52777778 1.0 0.48148148 0.48148148 0.53703704 1.0 0.47685185 0.47685185 0.54629630 1.0 0.47222222 0.47222222 0.55555556 1.0 0.46759259 0.46759259 0.56481481 1.0 0.46296296 0.46296296 0.57407407 1.0 0.45833333 0.45833333 0.58333333 1.0 0.45370370 0.45370370 0.59259259 1.0 0.44907407 0.44907407 0.60185185 1.0 0.44444444 0.44444444 0.61111111 1.0 0.43981481 0.43981481 0.62037037 1.0 0.43518519 0.43518519 0.62962963 1.0 0.43055556 0.43055556 0.63888889 1.0 0.42592593 0.42592593 0.64814815 1.0 0.42129630 0.42129630 0.65740741 1.0 0.41666667 0.41666667 0.66666667 1.0 0.41203704 0.41203704 0.67592593 1.0 0.40740741 0.40740741 0.68518519 1.0 0.40277778 0.40277778 0.69444444 1.0 0.39814815 0.39814815 0.70370370 1.0 0.39351852 0.39351852 0.71296296 1.0 0.38888889 0.38888889 0.72222222 1.0 0.38425926 0.38425926 0.73148148 1.0 0.37962963 0.37962963 0.74074074 1.0 0.37500000 0.37500000 0.75000000 1.0 0.62500000 0.25000000 0.62500000 1.0 0.61718750 0.23437500 0.61718750 1.0 0.60937500 0.21875000 0.60937500 1.0 0.60156250 0.20312500 0.60156250 1.0 0.59375000 0.18750000 0.59375000 1.0 0.58593750 0.17187500 0.58593750 1.0 0.57812500 0.15625000 0.57812500 1.0 0.57031250 0.14062500 0.57031250 1.0 0.56250000 0.12500000 0.56250000 1.0 0.55468750 0.10937500 0.55468750 1.0 0.54687500 0.09375000 0.54687500 1.0 0.53906250 0.07812500 0.53906250 1.0 0.53125000 0.06250000 0.53125000 1.0 0.52343750 0.04687500 0.52343750 1.0 0.51562500 0.03125000 0.51562500 1.0 0.50781250 0.01562500 0.50781250 1.0 0.50000000 0.00000000 0.50000000 1.0