! Pwscf input file created with ciftopw.py ! Compound: AlSeCl7 &control calculation = 'bands' prefix = 'AlSeCl7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.0490752208370253 celldm(2) = 1.2970318171807675 celldm(3) = 1.5479690490416165 celldm(4) = 0.0662739004000001 celldm(5) = 0.2149651218770994 celldm(6) = 0.1177558450829208 nat = 18 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 224.00000000 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 Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF Al 26.9815 Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 186 0.50000000 0.00000000 -0.00000000 1.0 0.48076923 -0.00000000 -0.00000000 1.0 0.46153846 -0.00000000 0.00000000 1.0 0.44230769 0.00000000 0.00000000 1.0 0.42307692 0.00000000 -0.00000000 1.0 0.40384615 -0.00000000 -0.00000000 1.0 0.38461538 0.00000000 -0.00000000 1.0 0.36538462 0.00000000 0.00000000 1.0 0.34615385 0.00000000 0.00000000 1.0 0.32692308 -0.00000000 -0.00000000 1.0 0.30769231 0.00000000 -0.00000000 1.0 0.28846154 0.00000000 0.00000000 1.0 0.26923077 0.00000000 0.00000000 1.0 0.25000000 0.00000000 -0.00000000 1.0 0.23076923 -0.00000000 -0.00000000 1.0 0.21153846 0.00000000 -0.00000000 1.0 0.19230769 0.00000000 0.00000000 1.0 0.17307692 -0.00000000 -0.00000000 1.0 0.15384615 -0.00000000 -0.00000000 1.0 0.13461538 0.00000000 0.00000000 1.0 0.11538462 0.00000000 0.00000000 1.0 0.09615385 -0.00000000 -0.00000000 1.0 0.07692308 -0.00000000 -0.00000000 1.0 0.05769231 0.00000000 0.00000000 1.0 0.03846154 0.00000000 0.00000000 1.0 0.01923077 -0.00000000 -0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.02500000 0.00000000 1.0 0.00000000 0.05000000 0.00000000 1.0 0.00000000 0.07500000 0.00000000 1.0 0.00000000 0.10000000 0.00000000 1.0 0.00000000 0.12500000 0.00000000 1.0 0.00000000 0.15000000 0.00000000 1.0 0.00000000 0.17500000 0.00000000 1.0 0.00000000 0.20000000 0.00000000 1.0 0.00000000 0.22500000 0.00000000 1.0 0.00000000 0.25000000 0.00000000 1.0 0.00000000 0.27500000 0.00000000 1.0 0.00000000 0.30000000 0.00000000 1.0 0.00000000 0.32500000 0.00000000 1.0 0.00000000 0.35000000 0.00000000 1.0 0.00000000 0.37500000 0.00000000 1.0 0.00000000 0.40000000 0.00000000 1.0 0.00000000 0.42500000 0.00000000 1.0 0.00000000 0.45000000 0.00000000 1.0 0.00000000 0.47500000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.48387097 0.48387097 0.00000000 1.0 0.46774194 0.46774194 -0.00000000 1.0 0.45161290 0.45161290 -0.00000000 1.0 0.43548387 0.43548387 -0.00000000 1.0 0.41935484 0.41935484 0.00000000 1.0 0.40322581 0.40322581 0.00000000 1.0 0.38709677 0.38709677 0.00000000 1.0 0.37096774 0.37096774 -0.00000000 1.0 0.35483871 0.35483871 0.00000000 1.0 0.33870968 0.33870968 -0.00000000 1.0 0.32258065 0.32258065 0.00000000 1.0 0.30645161 0.30645161 -0.00000000 1.0 0.29032258 0.29032258 0.00000000 1.0 0.27419355 0.27419355 0.00000000 1.0 0.25806452 0.25806452 -0.00000000 1.0 0.24193548 0.24193548 0.00000000 1.0 0.22580645 0.22580645 0.00000000 1.0 0.20967742 0.20967742 -0.00000000 1.0 0.19354839 0.19354839 0.00000000 1.0 0.17741935 0.17741935 0.00000000 1.0 0.16129032 0.16129032 -0.00000000 1.0 0.14516129 0.14516129 0.00000000 1.0 0.12903226 0.12903226 -0.00000000 1.0 0.11290323 0.11290323 0.00000000 1.0 0.09677419 0.09677419 -0.00000000 1.0 0.08064516 0.08064516 0.00000000 1.0 0.06451613 0.06451613 0.00000000 1.0 0.04838710 0.04838710 0.00000000 1.0 0.03225806 0.03225806 0.00000000 1.0 0.01612903 0.01612903 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.02941176 1.0 0.00000000 0.00000000 0.05882353 1.0 0.00000000 0.00000000 0.08823529 1.0 0.00000000 0.00000000 0.11764706 1.0 0.00000000 0.00000000 0.14705882 1.0 0.00000000 0.00000000 0.17647059 1.0 0.00000000 0.00000000 0.20588235 1.0 0.00000000 0.00000000 0.23529412 1.0 0.00000000 0.00000000 0.26470588 1.0 0.00000000 0.00000000 0.29411765 1.0 0.00000000 0.00000000 0.32352941 1.0 0.00000000 0.00000000 0.35294118 1.0 0.00000000 0.00000000 0.38235294 1.0 0.00000000 0.00000000 0.41176471 1.0 0.00000000 0.00000000 0.44117647 1.0 0.00000000 0.00000000 0.47058824 1.0 0.00000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.48214286 0.00000000 0.48214286 1.0 0.46428571 -0.00000000 0.46428571 1.0 0.44642857 -0.00000000 0.44642857 1.0 0.42857143 0.00000000 0.42857143 1.0 0.41071429 -0.00000000 0.41071429 1.0 0.39285714 0.00000000 0.39285714 1.0 0.37500000 0.00000000 0.37500000 1.0 0.35714286 -0.00000000 0.35714286 1.0 0.33928571 0.00000000 0.33928571 1.0 0.32142857 0.00000000 0.32142857 1.0 0.30357143 -0.00000000 0.30357143 1.0 0.28571429 0.00000000 0.28571429 1.0 0.26785714 -0.00000000 0.26785714 1.0 0.25000000 0.00000000 0.25000000 1.0 0.23214286 0.00000000 0.23214286 1.0 0.21428571 0.00000000 0.21428571 1.0 0.19642857 0.00000000 0.19642857 1.0 0.17857143 0.00000000 0.17857143 1.0 0.16071429 0.00000000 0.16071429 1.0 0.14285714 0.00000000 0.14285714 1.0 0.12500000 0.00000000 0.12500000 1.0 0.10714286 0.00000000 0.10714286 1.0 0.08928571 0.00000000 0.08928571 1.0 0.07142857 0.00000000 0.07142857 1.0 0.05357143 0.00000000 0.05357143 1.0 0.03571429 -0.00000000 0.03571429 1.0 0.01785714 -0.00000000 0.01785714 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 0.48437500 0.48437500 0.48437500 1.0 0.46875000 0.46875000 0.46875000 1.0 0.45312500 0.45312500 0.45312500 1.0 0.43750000 0.43750000 0.43750000 1.0 0.42187500 0.42187500 0.42187500 1.0 0.40625000 0.40625000 0.40625000 1.0 0.39062500 0.39062500 0.39062500 1.0 0.37500000 0.37500000 0.37500000 1.0 0.35937500 0.35937500 0.35937500 1.0 0.34375000 0.34375000 0.34375000 1.0 0.32812500 0.32812500 0.32812500 1.0 0.31250000 0.31250000 0.31250000 1.0 0.29687500 0.29687500 0.29687500 1.0 0.28125000 0.28125000 0.28125000 1.0 0.26562500 0.26562500 0.26562500 1.0 0.25000000 0.25000000 0.25000000 1.0 0.23437500 0.23437500 0.23437500 1.0 0.21875000 0.21875000 0.21875000 1.0 0.20312500 0.20312500 0.20312500 1.0 0.18750000 0.18750000 0.18750000 1.0 0.17187500 0.17187500 0.17187500 1.0 0.15625000 0.15625000 0.15625000 1.0 0.14062500 0.14062500 0.14062500 1.0 0.12500000 0.12500000 0.12500000 1.0 0.10937500 0.10937500 0.10937500 1.0 0.09375000 0.09375000 0.09375000 1.0 0.07812500 0.07812500 0.07812500 1.0 0.06250000 0.06250000 0.06250000 1.0 0.04687500 0.04687500 0.04687500 1.0 0.03125000 0.03125000 0.03125000 1.0 0.01562500 0.01562500 0.01562500 1.0 0.00000000 0.00000000 0.00000000 1.0