! Pwscf input file created with ciftopw.py ! Compound: Ca2B5H2ClO10 &control calculation = 'bands' prefix = 'Ca2B5H2ClO10' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.8788175668539999 celldm(2) = 1.0264078905504292 celldm(3) = 1.0434298440979957 celldm(4) = 0.2732877298886121 celldm(5) = 0.4756242090702751 celldm(6) = 0.4805296499516407 nat = 20 ntyp = 5 ecutwfc = 47.00000000 ecutrho = 325.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF H 1.0079 H.rel-pbe-rrkjus_psl.1.0.0.UPF Ca 40.0780 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF B 10.8110 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 230 0.50000000 0.00000000 0.00000000 1.0 0.48437500 0.00000000 0.00000000 1.0 0.46875000 0.00000000 0.00000000 1.0 0.45312500 0.00000000 0.00000000 1.0 0.43750000 0.00000000 0.00000000 1.0 0.42187500 0.00000000 0.00000000 1.0 0.40625000 0.00000000 0.00000000 1.0 0.39062500 0.00000000 0.00000000 1.0 0.37500000 0.00000000 0.00000000 1.0 0.35937500 0.00000000 0.00000000 1.0 0.34375000 0.00000000 0.00000000 1.0 0.32812500 0.00000000 0.00000000 1.0 0.31250000 0.00000000 0.00000000 1.0 0.29687500 0.00000000 0.00000000 1.0 0.28125000 0.00000000 0.00000000 1.0 0.26562500 -0.00000000 0.00000000 1.0 0.25000000 0.00000000 0.00000000 1.0 0.23437500 0.00000000 0.00000000 1.0 0.21875000 0.00000000 0.00000000 1.0 0.20312500 0.00000000 -0.00000000 1.0 0.18750000 0.00000000 0.00000000 1.0 0.17187500 0.00000000 0.00000000 1.0 0.15625000 0.00000000 0.00000000 1.0 0.14062500 0.00000000 0.00000000 1.0 0.12500000 0.00000000 0.00000000 1.0 0.10937500 0.00000000 0.00000000 1.0 0.09375000 0.00000000 0.00000000 1.0 0.07812500 0.00000000 0.00000000 1.0 0.06250000 0.00000000 0.00000000 1.0 0.04687500 0.00000000 0.00000000 1.0 0.03125000 -0.00000000 -0.00000000 1.0 0.01562500 -0.00000000 -0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.01785714 0.00000000 1.0 0.00000000 0.03571429 0.00000000 1.0 0.00000000 0.05357143 0.00000000 1.0 0.00000000 0.07142857 0.00000000 1.0 0.00000000 0.08928571 0.00000000 1.0 0.00000000 0.10714286 0.00000000 1.0 0.00000000 0.12500000 0.00000000 1.0 0.00000000 0.14285714 0.00000000 1.0 0.00000000 0.16071429 0.00000000 1.0 0.00000000 0.17857143 0.00000000 1.0 0.00000000 0.19642857 0.00000000 1.0 0.00000000 0.21428571 0.00000000 1.0 0.00000000 0.23214286 0.00000000 1.0 0.00000000 0.25000000 0.00000000 1.0 0.00000000 0.26785714 0.00000000 1.0 0.00000000 0.28571429 0.00000000 1.0 0.00000000 0.30357143 0.00000000 1.0 0.00000000 0.32142857 0.00000000 1.0 0.00000000 0.33928571 0.00000000 1.0 0.00000000 0.35714286 0.00000000 1.0 0.00000000 0.37500000 0.00000000 1.0 0.00000000 0.39285714 0.00000000 1.0 0.00000000 0.41071429 0.00000000 1.0 0.00000000 0.42857143 0.00000000 1.0 0.00000000 0.44642857 0.00000000 1.0 0.00000000 0.46428571 0.00000000 1.0 0.00000000 0.48214286 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 0.01785714 1.0 0.00000000 0.00000000 0.03571429 1.0 0.00000000 0.00000000 0.05357143 1.0 0.00000000 0.00000000 0.07142857 1.0 0.00000000 0.00000000 0.08928571 1.0 0.00000000 0.00000000 0.10714286 1.0 0.00000000 0.00000000 0.12500000 1.0 0.00000000 0.00000000 0.14285714 1.0 0.00000000 0.00000000 0.16071429 1.0 0.00000000 0.00000000 0.17857143 1.0 0.00000000 0.00000000 0.19642857 1.0 0.00000000 0.00000000 0.21428571 1.0 0.00000000 0.00000000 0.23214286 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.26785714 1.0 0.00000000 0.00000000 0.28571429 1.0 0.00000000 0.00000000 0.30357143 1.0 0.00000000 0.00000000 0.32142857 1.0 0.00000000 0.00000000 0.33928571 1.0 0.00000000 0.00000000 0.35714286 1.0 0.00000000 0.00000000 0.37500000 1.0 0.00000000 0.00000000 0.39285714 1.0 0.00000000 0.00000000 0.41071429 1.0 0.00000000 0.00000000 0.42857143 1.0 0.00000000 0.00000000 0.44642857 1.0 0.00000000 0.00000000 0.46428571 1.0 0.00000000 0.00000000 0.48214286 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 0.01315789 0.01315789 1.0 0.00000000 0.02631579 0.02631579 1.0 0.00000000 0.03947368 0.03947368 1.0 0.00000000 0.05263158 0.05263158 1.0 0.00000000 0.06578947 0.06578947 1.0 0.00000000 0.07894737 0.07894737 1.0 0.00000000 0.09210526 0.09210526 1.0 0.00000000 0.10526316 0.10526316 1.0 0.00000000 0.11842105 0.11842105 1.0 0.00000000 0.13157895 0.13157895 1.0 0.00000000 0.14473684 0.14473684 1.0 0.00000000 0.15789474 0.15789474 1.0 0.00000000 0.17105263 0.17105263 1.0 0.00000000 0.18421053 0.18421053 1.0 0.00000000 0.19736842 0.19736842 1.0 0.00000000 0.21052632 0.21052632 1.0 0.00000000 0.22368421 0.22368421 1.0 0.00000000 0.23684211 0.23684211 1.0 0.00000000 0.25000000 0.25000000 1.0 0.00000000 0.26315789 0.26315789 1.0 0.00000000 0.27631579 0.27631579 1.0 0.00000000 0.28947368 0.28947368 1.0 0.00000000 0.30263158 0.30263158 1.0 0.00000000 0.31578947 0.31578947 1.0 0.00000000 0.32894737 0.32894737 1.0 0.00000000 0.34210526 0.34210526 1.0 0.00000000 0.35526316 0.35526316 1.0 0.00000000 0.36842105 0.36842105 1.0 0.00000000 0.38157895 0.38157895 1.0 0.00000000 0.39473684 0.39473684 1.0 0.00000000 0.40789474 0.40789474 1.0 0.00000000 0.42105263 0.42105263 1.0 0.00000000 0.43421053 0.43421053 1.0 0.00000000 0.44736842 0.44736842 1.0 0.00000000 0.46052632 0.46052632 1.0 0.00000000 0.47368421 0.47368421 1.0 0.00000000 0.48684211 0.48684211 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