! Pwscf input file created with ciftopw.py ! Compound: SbTe2F6 &control calculation = 'bands' prefix = 'SbTe2F6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.7714381373000023 celldm(2) = 1.4168421052631577 celldm(3) = 1.4710758356478113 celldm(4) = 0.3039651395903440 celldm(5) = 0.2316139513491312 celldm(6) = 0.2193353855473709 nat = 18 ntyp = 3 ecutwfc = 50.00000000 ecutrho = 317.00000000 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 F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF Sb 121.7600 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF Te 127.6000 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 200 0.50000000 0.00000000 0.00000000 1.0 0.48275862 0.00000000 0.00000000 1.0 0.46551724 0.00000000 0.00000000 1.0 0.44827586 0.00000000 0.00000000 1.0 0.43103448 0.00000000 0.00000000 1.0 0.41379310 0.00000000 0.00000000 1.0 0.39655172 0.00000000 0.00000000 1.0 0.37931034 0.00000000 -0.00000000 1.0 0.36206897 0.00000000 0.00000000 1.0 0.34482759 0.00000000 0.00000000 1.0 0.32758621 0.00000000 0.00000000 1.0 0.31034483 0.00000000 0.00000000 1.0 0.29310345 0.00000000 0.00000000 1.0 0.27586207 0.00000000 0.00000000 1.0 0.25862069 -0.00000000 0.00000000 1.0 0.24137931 0.00000000 0.00000000 1.0 0.22413793 0.00000000 0.00000000 1.0 0.20689655 0.00000000 0.00000000 1.0 0.18965517 0.00000000 -0.00000000 1.0 0.17241379 0.00000000 -0.00000000 1.0 0.15517241 0.00000000 -0.00000000 1.0 0.13793103 -0.00000000 0.00000000 1.0 0.12068966 0.00000000 -0.00000000 1.0 0.10344828 -0.00000000 0.00000000 1.0 0.08620690 0.00000000 0.00000000 1.0 0.06896552 -0.00000000 -0.00000000 1.0 0.05172414 0.00000000 0.00000000 1.0 0.03448276 0.00000000 0.00000000 1.0 0.01724138 -0.00000000 -0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.02380952 0.00000000 1.0 0.00000000 0.04761905 0.00000000 1.0 0.00000000 0.07142857 -0.00000000 1.0 0.00000000 0.09523810 0.00000000 1.0 0.00000000 0.11904762 0.00000000 1.0 0.00000000 0.14285714 -0.00000000 1.0 0.00000000 0.16666667 -0.00000000 1.0 0.00000000 0.19047619 0.00000000 1.0 0.00000000 0.21428571 -0.00000000 1.0 0.00000000 0.23809524 0.00000000 1.0 0.00000000 0.26190476 -0.00000000 1.0 0.00000000 0.28571429 -0.00000000 1.0 0.00000000 0.30952381 -0.00000000 1.0 0.00000000 0.33333333 -0.00000000 1.0 0.00000000 0.35714286 0.00000000 1.0 0.00000000 0.38095238 0.00000000 1.0 0.00000000 0.40476190 -0.00000000 1.0 0.00000000 0.42857143 -0.00000000 1.0 0.00000000 0.45238095 0.00000000 1.0 0.00000000 0.47619048 0.00000000 1.0 0.00000000 0.50000000 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 0.00000000 0.00000000 0.02500000 1.0 0.00000000 0.00000000 0.05000000 1.0 0.00000000 0.00000000 0.07500000 1.0 0.00000000 0.00000000 0.10000000 1.0 0.00000000 0.00000000 0.12500000 1.0 0.00000000 0.00000000 0.15000000 1.0 0.00000000 0.00000000 0.17500000 1.0 0.00000000 0.00000000 0.20000000 1.0 0.00000000 0.00000000 0.22500000 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.27500000 1.0 0.00000000 0.00000000 0.30000000 1.0 0.00000000 0.00000000 0.32500000 1.0 0.00000000 0.00000000 0.35000000 1.0 0.00000000 0.00000000 0.37500000 1.0 0.00000000 0.00000000 0.40000000 1.0 0.00000000 0.00000000 0.42500000 1.0 0.00000000 0.00000000 0.45000000 1.0 0.00000000 0.00000000 0.47500000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.48437500 0.00000000 0.48437500 1.0 0.46875000 0.00000000 0.46875000 1.0 0.45312500 0.00000000 0.45312500 1.0 0.43750000 0.00000000 0.43750000 1.0 0.42187500 0.00000000 0.42187500 1.0 0.40625000 0.00000000 0.40625000 1.0 0.39062500 0.00000000 0.39062500 1.0 0.37500000 0.00000000 0.37500000 1.0 0.35937500 -0.00000000 0.35937500 1.0 0.34375000 0.00000000 0.34375000 1.0 0.32812500 0.00000000 0.32812500 1.0 0.31250000 0.00000000 0.31250000 1.0 0.29687500 0.00000000 0.29687500 1.0 0.28125000 0.00000000 0.28125000 1.0 0.26562500 -0.00000000 0.26562500 1.0 0.25000000 0.00000000 0.25000000 1.0 0.23437500 0.00000000 0.23437500 1.0 0.21875000 0.00000000 0.21875000 1.0 0.20312500 -0.00000000 0.20312500 1.0 0.18750000 -0.00000000 0.18750000 1.0 0.17187500 0.00000000 0.17187500 1.0 0.15625000 0.00000000 0.15625000 1.0 0.14062500 -0.00000000 0.14062500 1.0 0.12500000 0.00000000 0.12500000 1.0 0.10937500 0.00000000 0.10937500 1.0 0.09375000 -0.00000000 0.09375000 1.0 0.07812500 0.00000000 0.07812500 1.0 0.06250000 0.00000000 0.06250000 1.0 0.04687500 -0.00000000 0.04687500 1.0 0.03125000 -0.00000000 0.03125000 1.0 0.01562500 -0.00000000 0.01562500 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.02000000 0.02000000 1.0 0.00000000 0.04000000 0.04000000 1.0 0.00000000 0.06000000 0.06000000 1.0 0.00000000 0.08000000 0.08000000 1.0 0.00000000 0.10000000 0.10000000 1.0 0.00000000 0.12000000 0.12000000 1.0 0.00000000 0.14000000 0.14000000 1.0 0.00000000 0.16000000 0.16000000 1.0 0.00000000 0.18000000 0.18000000 1.0 0.00000000 0.20000000 0.20000000 1.0 0.00000000 0.22000000 0.22000000 1.0 0.00000000 0.24000000 0.24000000 1.0 0.00000000 0.26000000 0.26000000 1.0 0.00000000 0.28000000 0.28000000 1.0 0.00000000 0.30000000 0.30000000 1.0 0.00000000 0.32000000 0.32000000 1.0 0.00000000 0.34000000 0.34000000 1.0 0.00000000 0.36000000 0.36000000 1.0 0.00000000 0.38000000 0.38000000 1.0 0.00000000 0.40000000 0.40000000 1.0 0.00000000 0.42000000 0.42000000 1.0 0.00000000 0.44000000 0.44000000 1.0 0.00000000 0.46000000 0.46000000 1.0 0.00000000 0.48000000 0.48000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.48484848 0.48484848 0.48484848 1.0 0.46969697 0.46969697 0.46969697 1.0 0.45454545 0.45454545 0.45454545 1.0 0.43939394 0.43939394 0.43939394 1.0 0.42424242 0.42424242 0.42424242 1.0 0.40909091 0.40909091 0.40909091 1.0 0.39393939 0.39393939 0.39393939 1.0 0.37878788 0.37878788 0.37878788 1.0 0.36363636 0.36363636 0.36363636 1.0 0.34848485 0.34848485 0.34848485 1.0 0.33333333 0.33333333 0.33333333 1.0 0.31818182 0.31818182 0.31818182 1.0 0.30303030 0.30303030 0.30303030 1.0 0.28787879 0.28787879 0.28787879 1.0 0.27272727 0.27272727 0.27272727 1.0 0.25757576 0.25757576 0.25757576 1.0 0.24242424 0.24242424 0.24242424 1.0 0.22727273 0.22727273 0.22727273 1.0 0.21212121 0.21212121 0.21212121 1.0 0.19696970 0.19696970 0.19696970 1.0 0.18181818 0.18181818 0.18181818 1.0 0.16666667 0.16666667 0.16666667 1.0 0.15151515 0.15151515 0.15151515 1.0 0.13636364 0.13636364 0.13636364 1.0 0.12121212 0.12121212 0.12121212 1.0 0.10606061 0.10606061 0.10606061 1.0 0.09090909 0.09090909 0.09090909 1.0 0.07575758 0.07575758 0.07575758 1.0 0.06060606 0.06060606 0.06060606 1.0 0.04545455 0.04545455 0.04545455 1.0 0.03030303 0.03030303 0.03030303 1.0 0.01515152 0.01515152 0.01515152 1.0 0.00000000 0.00000000 0.00000000 1.0