! Pwscf input file created with ciftopw.py ! Compound: S4I2O15 &control calculation = 'bands' prefix = 'S4I2O15' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.1654030126276993 celldm(2) = 1.2448645734575130 celldm(3) = 1.6729500120833567 celldm(4) = -0.1086413278229678 celldm(5) = -0.0831386765884446 celldm(6) = -0.3277126281955836 nat = 21 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 I 126.9045 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 226 0.00000000 -0.50000000 -0.00000000 1.0 0.00000000 -0.48076923 0.00000000 1.0 0.00000000 -0.46153846 0.00000000 1.0 0.00000000 -0.44230769 -0.00000000 1.0 0.00000000 -0.42307692 0.00000000 1.0 0.00000000 -0.40384615 0.00000000 1.0 0.00000000 -0.38461538 -0.00000000 1.0 0.00000000 -0.36538462 -0.00000000 1.0 0.00000000 -0.34615385 0.00000000 1.0 0.00000000 -0.32692308 -0.00000000 1.0 0.00000000 -0.30769231 0.00000000 1.0 0.00000000 -0.28846154 0.00000000 1.0 0.00000000 -0.26923077 -0.00000000 1.0 0.00000000 -0.25000000 -0.00000000 1.0 0.00000000 -0.23076923 -0.00000000 1.0 0.00000000 -0.21153846 0.00000000 1.0 0.00000000 -0.19230769 -0.00000000 1.0 0.00000000 -0.17307692 0.00000000 1.0 0.00000000 -0.15384615 0.00000000 1.0 0.00000000 -0.13461538 0.00000000 1.0 0.00000000 -0.11538462 -0.00000000 1.0 0.00000000 -0.09615385 -0.00000000 1.0 0.00000000 -0.07692308 0.00000000 1.0 0.00000000 -0.05769231 0.00000000 1.0 0.00000000 -0.03846154 0.00000000 1.0 0.00000000 -0.01923077 -0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01562500 0.00000000 0.00000000 1.0 0.03125000 0.00000000 0.00000000 1.0 0.04687500 0.00000000 0.00000000 1.0 0.06250000 0.00000000 0.00000000 1.0 0.07812500 -0.00000000 0.00000000 1.0 0.09375000 0.00000000 0.00000000 1.0 0.10937500 -0.00000000 -0.00000000 1.0 0.12500000 0.00000000 0.00000000 1.0 0.14062500 -0.00000000 0.00000000 1.0 0.15625000 -0.00000000 0.00000000 1.0 0.17187500 -0.00000000 -0.00000000 1.0 0.18750000 0.00000000 0.00000000 1.0 0.20312500 0.00000000 0.00000000 1.0 0.21875000 -0.00000000 -0.00000000 1.0 0.23437500 0.00000000 0.00000000 1.0 0.25000000 0.00000000 0.00000000 1.0 0.26562500 -0.00000000 0.00000000 1.0 0.28125000 -0.00000000 0.00000000 1.0 0.29687500 -0.00000000 0.00000000 1.0 0.31250000 -0.00000000 0.00000000 1.0 0.32812500 0.00000000 0.00000000 1.0 0.34375000 -0.00000000 -0.00000000 1.0 0.35937500 -0.00000000 0.00000000 1.0 0.37500000 0.00000000 0.00000000 1.0 0.39062500 0.00000000 0.00000000 1.0 0.40625000 0.00000000 0.00000000 1.0 0.42187500 -0.00000000 0.00000000 1.0 0.43750000 -0.00000000 -0.00000000 1.0 0.45312500 -0.00000000 0.00000000 1.0 0.46875000 0.00000000 0.00000000 1.0 0.48437500 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 -0.50000000 -0.00000000 1.0 0.48484848 -0.48484848 -0.00000000 1.0 0.46969697 -0.46969697 -0.00000000 1.0 0.45454545 -0.45454545 -0.00000000 1.0 0.43939394 -0.43939394 0.00000000 1.0 0.42424242 -0.42424242 -0.00000000 1.0 0.40909091 -0.40909091 -0.00000000 1.0 0.39393939 -0.39393939 0.00000000 1.0 0.37878788 -0.37878788 -0.00000000 1.0 0.36363636 -0.36363636 -0.00000000 1.0 0.34848485 -0.34848485 -0.00000000 1.0 0.33333333 -0.33333333 -0.00000000 1.0 0.31818182 -0.31818182 0.00000000 1.0 0.30303030 -0.30303030 -0.00000000 1.0 0.28787879 -0.28787879 -0.00000000 1.0 0.27272727 -0.27272727 -0.00000000 1.0 0.25757576 -0.25757576 -0.00000000 1.0 0.24242424 -0.24242424 -0.00000000 1.0 0.22727273 -0.22727273 -0.00000000 1.0 0.21212121 -0.21212121 -0.00000000 1.0 0.19696970 -0.19696970 0.00000000 1.0 0.18181818 -0.18181818 -0.00000000 1.0 0.16666667 -0.16666667 -0.00000000 1.0 0.15151515 -0.15151515 0.00000000 1.0 0.13636364 -0.13636364 -0.00000000 1.0 0.12121212 -0.12121212 -0.00000000 1.0 0.10606061 -0.10606061 -0.00000000 1.0 0.09090909 -0.09090909 0.00000000 1.0 0.07575758 -0.07575758 -0.00000000 1.0 0.06060606 -0.06060606 -0.00000000 1.0 0.04545455 -0.04545455 -0.00000000 1.0 0.03030303 -0.03030303 -0.00000000 1.0 0.01515152 -0.01515152 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.01470588 0.00000000 0.01470588 1.0 -0.02941176 0.00000000 0.02941176 1.0 -0.04411765 0.00000000 0.04411765 1.0 -0.05882353 0.00000000 0.05882353 1.0 -0.07352941 0.00000000 0.07352941 1.0 -0.08823529 0.00000000 0.08823529 1.0 -0.10294118 0.00000000 0.10294118 1.0 -0.11764706 0.00000000 0.11764706 1.0 -0.13235294 0.00000000 0.13235294 1.0 -0.14705882 0.00000000 0.14705882 1.0 -0.16176471 0.00000000 0.16176471 1.0 -0.17647059 0.00000000 0.17647059 1.0 -0.19117647 0.00000000 0.19117647 1.0 -0.20588235 0.00000000 0.20588235 1.0 -0.22058824 0.00000000 0.22058824 1.0 -0.23529412 0.00000000 0.23529412 1.0 -0.25000000 0.00000000 0.25000000 1.0 -0.26470588 0.00000000 0.26470588 1.0 -0.27941176 0.00000000 0.27941176 1.0 -0.29411765 0.00000000 0.29411765 1.0 -0.30882353 0.00000000 0.30882353 1.0 -0.32352941 0.00000000 0.32352941 1.0 -0.33823529 0.00000000 0.33823529 1.0 -0.35294118 0.00000000 0.35294118 1.0 -0.36764706 0.00000000 0.36764706 1.0 -0.38235294 0.00000000 0.38235294 1.0 -0.39705882 0.00000000 0.39705882 1.0 -0.41176471 0.00000000 0.41176471 1.0 -0.42647059 0.00000000 0.42647059 1.0 -0.44117647 0.00000000 0.44117647 1.0 -0.45588235 0.00000000 0.45588235 1.0 -0.47058824 0.00000000 0.47058824 1.0 -0.48529412 0.00000000 0.48529412 1.0 -0.50000000 0.00000000 0.50000000 1.0 -0.50000000 -0.50000000 0.50000000 1.0 -0.48936170 -0.48936170 0.48936170 1.0 -0.47872340 -0.47872340 0.47872340 1.0 -0.46808511 -0.46808511 0.46808511 1.0 -0.45744681 -0.45744681 0.45744681 1.0 -0.44680851 -0.44680851 0.44680851 1.0 -0.43617021 -0.43617021 0.43617021 1.0 -0.42553191 -0.42553191 0.42553191 1.0 -0.41489362 -0.41489362 0.41489362 1.0 -0.40425532 -0.40425532 0.40425532 1.0 -0.39361702 -0.39361702 0.39361702 1.0 -0.38297872 -0.38297872 0.38297872 1.0 -0.37234043 -0.37234043 0.37234043 1.0 -0.36170213 -0.36170213 0.36170213 1.0 -0.35106383 -0.35106383 0.35106383 1.0 -0.34042553 -0.34042553 0.34042553 1.0 -0.32978723 -0.32978723 0.32978723 1.0 -0.31914894 -0.31914894 0.31914894 1.0 -0.30851064 -0.30851064 0.30851064 1.0 -0.29787234 -0.29787234 0.29787234 1.0 -0.28723404 -0.28723404 0.28723404 1.0 -0.27659574 -0.27659574 0.27659574 1.0 -0.26595745 -0.26595745 0.26595745 1.0 -0.25531915 -0.25531915 0.25531915 1.0 -0.24468085 -0.24468085 0.24468085 1.0 -0.23404255 -0.23404255 0.23404255 1.0 -0.22340426 -0.22340426 0.22340426 1.0 -0.21276596 -0.21276596 0.21276596 1.0 -0.20212766 -0.20212766 0.20212766 1.0 -0.19148936 -0.19148936 0.19148936 1.0 -0.18085106 -0.18085106 0.18085106 1.0 -0.17021277 -0.17021277 0.17021277 1.0 -0.15957447 -0.15957447 0.15957447 1.0 -0.14893617 -0.14893617 0.14893617 1.0 -0.13829787 -0.13829787 0.13829787 1.0 -0.12765957 -0.12765957 0.12765957 1.0 -0.11702128 -0.11702128 0.11702128 1.0 -0.10638298 -0.10638298 0.10638298 1.0 -0.09574468 -0.09574468 0.09574468 1.0 -0.08510638 -0.08510638 0.08510638 1.0 -0.07446809 -0.07446809 0.07446809 1.0 -0.06382979 -0.06382979 0.06382979 1.0 -0.05319149 -0.05319149 0.05319149 1.0 -0.04255319 -0.04255319 0.04255319 1.0 -0.03191489 -0.03191489 0.03191489 1.0 -0.02127660 -0.02127660 0.02127660 1.0 -0.01063830 -0.01063830 0.01063830 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 -0.50000000 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