! Pwscf input file created with ciftopw.py ! Compound: KSbSe2 &control calculation = 'bands' prefix = 'KSbSe2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.1792839991050013 celldm(2) = 1.0007757951900698 celldm(3) = 1.9365399534522885 celldm(4) = -0.1607425656038260 celldm(5) = -0.1640146796852709 celldm(6) = -0.2276711282228240 nat = 16 ntyp = 3 ecutwfc = 41.00000000 ecutrho = 278.00000000 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 K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF Sb 121.7600 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 199 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 0.01923077 0.00000000 0.00000000 1.0 0.03846154 0.00000000 0.00000000 1.0 0.05769231 0.00000000 -0.00000000 1.0 0.07692308 0.00000000 0.00000000 1.0 0.09615385 0.00000000 0.00000000 1.0 0.11538462 0.00000000 -0.00000000 1.0 0.13461538 -0.00000000 -0.00000000 1.0 0.15384615 0.00000000 0.00000000 1.0 0.17307692 0.00000000 0.00000000 1.0 0.19230769 0.00000000 0.00000000 1.0 0.21153846 0.00000000 0.00000000 1.0 0.23076923 0.00000000 -0.00000000 1.0 0.25000000 -0.00000000 0.00000000 1.0 0.26923077 -0.00000000 -0.00000000 1.0 0.28846154 0.00000000 0.00000000 1.0 0.30769231 0.00000000 0.00000000 1.0 0.32692308 -0.00000000 -0.00000000 1.0 0.34615385 0.00000000 0.00000000 1.0 0.36538462 0.00000000 0.00000000 1.0 0.38461538 0.00000000 0.00000000 1.0 0.40384615 0.00000000 -0.00000000 1.0 0.42307692 0.00000000 0.00000000 1.0 0.44230769 0.00000000 -0.00000000 1.0 0.46153846 0.00000000 -0.00000000 1.0 0.48076923 0.00000000 0.00000000 1.0 0.50000000 -0.00000000 0.00000000 1.0 0.50000000 -0.50000000 -0.00000000 1.0 0.48437500 -0.48437500 0.00000000 1.0 0.46875000 -0.46875000 -0.00000000 1.0 0.45312500 -0.45312500 0.00000000 1.0 0.43750000 -0.43750000 -0.00000000 1.0 0.42187500 -0.42187500 -0.00000000 1.0 0.40625000 -0.40625000 -0.00000000 1.0 0.39062500 -0.39062500 0.00000000 1.0 0.37500000 -0.37500000 -0.00000000 1.0 0.35937500 -0.35937500 0.00000000 1.0 0.34375000 -0.34375000 0.00000000 1.0 0.32812500 -0.32812500 -0.00000000 1.0 0.31250000 -0.31250000 0.00000000 1.0 0.29687500 -0.29687500 0.00000000 1.0 0.28125000 -0.28125000 -0.00000000 1.0 0.26562500 -0.26562500 0.00000000 1.0 0.25000000 -0.25000000 -0.00000000 1.0 0.23437500 -0.23437500 -0.00000000 1.0 0.21875000 -0.21875000 0.00000000 1.0 0.20312500 -0.20312500 -0.00000000 1.0 0.18750000 -0.18750000 -0.00000000 1.0 0.17187500 -0.17187500 0.00000000 1.0 0.15625000 -0.15625000 -0.00000000 1.0 0.14062500 -0.14062500 -0.00000000 1.0 0.12500000 -0.12500000 0.00000000 1.0 0.10937500 -0.10937500 -0.00000000 1.0 0.09375000 -0.09375000 0.00000000 1.0 0.07812500 -0.07812500 -0.00000000 1.0 0.06250000 -0.06250000 0.00000000 1.0 0.04687500 -0.04687500 -0.00000000 1.0 0.03125000 -0.03125000 0.00000000 1.0 0.01562500 -0.01562500 -0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.01851852 0.00000000 0.01851852 1.0 -0.03703704 0.00000000 0.03703704 1.0 -0.05555556 0.00000000 0.05555556 1.0 -0.07407407 0.00000000 0.07407407 1.0 -0.09259259 0.00000000 0.09259259 1.0 -0.11111111 0.00000000 0.11111111 1.0 -0.12962963 0.00000000 0.12962963 1.0 -0.14814815 0.00000000 0.14814815 1.0 -0.16666667 0.00000000 0.16666667 1.0 -0.18518519 0.00000000 0.18518519 1.0 -0.20370370 0.00000000 0.20370370 1.0 -0.22222222 0.00000000 0.22222222 1.0 -0.24074074 0.00000000 0.24074074 1.0 -0.25925926 0.00000000 0.25925926 1.0 -0.27777778 0.00000000 0.27777778 1.0 -0.29629630 0.00000000 0.29629630 1.0 -0.31481481 -0.00000000 0.31481481 1.0 -0.33333333 0.00000000 0.33333333 1.0 -0.35185185 0.00000000 0.35185185 1.0 -0.37037037 0.00000000 0.37037037 1.0 -0.38888889 0.00000000 0.38888889 1.0 -0.40740741 0.00000000 0.40740741 1.0 -0.42592593 0.00000000 0.42592593 1.0 -0.44444444 0.00000000 0.44444444 1.0 -0.46296296 0.00000000 0.46296296 1.0 -0.48148148 0.00000000 0.48148148 1.0 -0.50000000 0.00000000 0.50000000 1.0 -0.50000000 -0.50000000 0.50000000 1.0 -0.48750000 -0.48750000 0.48750000 1.0 -0.47500000 -0.47500000 0.47500000 1.0 -0.46250000 -0.46250000 0.46250000 1.0 -0.45000000 -0.45000000 0.45000000 1.0 -0.43750000 -0.43750000 0.43750000 1.0 -0.42500000 -0.42500000 0.42500000 1.0 -0.41250000 -0.41250000 0.41250000 1.0 -0.40000000 -0.40000000 0.40000000 1.0 -0.38750000 -0.38750000 0.38750000 1.0 -0.37500000 -0.37500000 0.37500000 1.0 -0.36250000 -0.36250000 0.36250000 1.0 -0.35000000 -0.35000000 0.35000000 1.0 -0.33750000 -0.33750000 0.33750000 1.0 -0.32500000 -0.32500000 0.32500000 1.0 -0.31250000 -0.31250000 0.31250000 1.0 -0.30000000 -0.30000000 0.30000000 1.0 -0.28750000 -0.28750000 0.28750000 1.0 -0.27500000 -0.27500000 0.27500000 1.0 -0.26250000 -0.26250000 0.26250000 1.0 -0.25000000 -0.25000000 0.25000000 1.0 -0.23750000 -0.23750000 0.23750000 1.0 -0.22500000 -0.22500000 0.22500000 1.0 -0.21250000 -0.21250000 0.21250000 1.0 -0.20000000 -0.20000000 0.20000000 1.0 -0.18750000 -0.18750000 0.18750000 1.0 -0.17500000 -0.17500000 0.17500000 1.0 -0.16250000 -0.16250000 0.16250000 1.0 -0.15000000 -0.15000000 0.15000000 1.0 -0.13750000 -0.13750000 0.13750000 1.0 -0.12500000 -0.12500000 0.12500000 1.0 -0.11250000 -0.11250000 0.11250000 1.0 -0.10000000 -0.10000000 0.10000000 1.0 -0.08750000 -0.08750000 0.08750000 1.0 -0.07500000 -0.07500000 0.07500000 1.0 -0.06250000 -0.06250000 0.06250000 1.0 -0.05000000 -0.05000000 0.05000000 1.0 -0.03750000 -0.03750000 0.03750000 1.0 -0.02500000 -0.02500000 0.02500000 1.0 -0.01250000 -0.01250000 0.01250000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.03571429 1.0 0.00000000 0.00000000 0.07142857 1.0 0.00000000 0.00000000 0.10714286 1.0 0.00000000 0.00000000 0.14285714 1.0 0.00000000 0.00000000 0.17857143 1.0 0.00000000 0.00000000 0.21428571 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.28571429 1.0 0.00000000 0.00000000 0.32142857 1.0 0.00000000 0.00000000 0.35714286 1.0 0.00000000 0.00000000 0.39285714 1.0 0.00000000 0.00000000 0.42857143 1.0 0.00000000 0.00000000 0.46428571 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 -0.50000000 0.50000000 1.0 0.00000000 -0.48148148 0.48148148 1.0 0.00000000 -0.46296296 0.46296296 1.0 0.00000000 -0.44444444 0.44444444 1.0 0.00000000 -0.42592593 0.42592593 1.0 0.00000000 -0.40740741 0.40740741 1.0 0.00000000 -0.38888889 0.38888889 1.0 0.00000000 -0.37037037 0.37037037 1.0 0.00000000 -0.35185185 0.35185185 1.0 0.00000000 -0.33333333 0.33333333 1.0 0.00000000 -0.31481481 0.31481481 1.0 0.00000000 -0.29629630 0.29629630 1.0 0.00000000 -0.27777778 0.27777778 1.0 0.00000000 -0.25925926 0.25925926 1.0 0.00000000 -0.24074074 0.24074074 1.0 0.00000000 -0.22222222 0.22222222 1.0 0.00000000 -0.20370370 0.20370370 1.0 0.00000000 -0.18518519 0.18518519 1.0 0.00000000 -0.16666667 0.16666667 1.0 0.00000000 -0.14814815 0.14814815 1.0 0.00000000 -0.12962963 0.12962963 1.0 0.00000000 -0.11111111 0.11111111 1.0 0.00000000 -0.09259259 0.09259259 1.0 0.00000000 -0.07407407 0.07407407 1.0 0.00000000 -0.05555556 0.05555556 1.0 0.00000000 -0.03703704 0.03703704 1.0 0.00000000 -0.01851852 0.01851852 1.0 0.00000000 0.00000000 0.00000000 1.0