! Pwscf input file created with ciftopw.py ! Compound: Cd(AsO4)4 &control calculation = 'bands' prefix = 'CdxAsO4x4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.7525408774100004 celldm(2) = 1.3040421792618628 celldm(3) = 1.5114235500878734 celldm(4) = -0.2616838612686892 celldm(5) = -0.0894158105394686 celldm(6) = -0.0322829810257744 nat = 21 ntyp = 3 ecutwfc = 47.00000000 ecutrho = 639.00000000 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 As 74.9216 As.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cd 112.4110 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 207 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.47727273 0.00000000 1.0 0.00000000 -0.45454545 0.00000000 1.0 0.00000000 -0.43181818 0.00000000 1.0 0.00000000 -0.40909091 -0.00000000 1.0 0.00000000 -0.38636364 0.00000000 1.0 0.00000000 -0.36363636 0.00000000 1.0 0.00000000 -0.34090909 0.00000000 1.0 0.00000000 -0.31818182 0.00000000 1.0 0.00000000 -0.29545455 0.00000000 1.0 0.00000000 -0.27272727 0.00000000 1.0 0.00000000 -0.25000000 0.00000000 1.0 0.00000000 -0.22727273 0.00000000 1.0 0.00000000 -0.20454545 -0.00000000 1.0 0.00000000 -0.18181818 0.00000000 1.0 0.00000000 -0.15909091 0.00000000 1.0 0.00000000 -0.13636364 0.00000000 1.0 0.00000000 -0.11363636 0.00000000 1.0 0.00000000 -0.09090909 0.00000000 1.0 0.00000000 -0.06818182 -0.00000000 1.0 0.00000000 -0.04545455 0.00000000 1.0 0.00000000 -0.02272727 -0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01785714 0.00000000 0.00000000 1.0 0.03571429 0.00000000 0.00000000 1.0 0.05357143 0.00000000 0.00000000 1.0 0.07142857 0.00000000 0.00000000 1.0 0.08928571 0.00000000 0.00000000 1.0 0.10714286 0.00000000 0.00000000 1.0 0.12500000 0.00000000 0.00000000 1.0 0.14285714 0.00000000 0.00000000 1.0 0.16071429 -0.00000000 0.00000000 1.0 0.17857143 0.00000000 0.00000000 1.0 0.19642857 0.00000000 0.00000000 1.0 0.21428571 0.00000000 0.00000000 1.0 0.23214286 0.00000000 0.00000000 1.0 0.25000000 0.00000000 0.00000000 1.0 0.26785714 0.00000000 0.00000000 1.0 0.28571429 0.00000000 0.00000000 1.0 0.30357143 -0.00000000 0.00000000 1.0 0.32142857 -0.00000000 0.00000000 1.0 0.33928571 0.00000000 0.00000000 1.0 0.35714286 0.00000000 0.00000000 1.0 0.37500000 0.00000000 0.00000000 1.0 0.39285714 0.00000000 0.00000000 1.0 0.41071429 0.00000000 0.00000000 1.0 0.42857143 0.00000000 0.00000000 1.0 0.44642857 0.00000000 0.00000000 1.0 0.46428571 0.00000000 0.00000000 1.0 0.48214286 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 -0.50000000 0.00000000 1.0 0.48571429 -0.48571429 0.00000000 1.0 0.47142857 -0.47142857 0.00000000 1.0 0.45714286 -0.45714286 0.00000000 1.0 0.44285714 -0.44285714 0.00000000 1.0 0.42857143 -0.42857143 0.00000000 1.0 0.41428571 -0.41428571 0.00000000 1.0 0.40000000 -0.40000000 0.00000000 1.0 0.38571429 -0.38571429 0.00000000 1.0 0.37142857 -0.37142857 0.00000000 1.0 0.35714286 -0.35714286 0.00000000 1.0 0.34285714 -0.34285714 0.00000000 1.0 0.32857143 -0.32857143 0.00000000 1.0 0.31428571 -0.31428571 0.00000000 1.0 0.30000000 -0.30000000 0.00000000 1.0 0.28571429 -0.28571429 0.00000000 1.0 0.27142857 -0.27142857 0.00000000 1.0 0.25714286 -0.25714286 0.00000000 1.0 0.24285714 -0.24285714 0.00000000 1.0 0.22857143 -0.22857143 0.00000000 1.0 0.21428571 -0.21428571 0.00000000 1.0 0.20000000 -0.20000000 0.00000000 1.0 0.18571429 -0.18571429 0.00000000 1.0 0.17142857 -0.17142857 0.00000000 1.0 0.15714286 -0.15714286 0.00000000 1.0 0.14285714 -0.14285714 0.00000000 1.0 0.12857143 -0.12857143 0.00000000 1.0 0.11428571 -0.11428571 -0.00000000 1.0 0.10000000 -0.10000000 -0.00000000 1.0 0.08571429 -0.08571429 0.00000000 1.0 0.07142857 -0.07142857 0.00000000 1.0 0.05714286 -0.05714286 0.00000000 1.0 0.04285714 -0.04285714 -0.00000000 1.0 0.02857143 -0.02857143 -0.00000000 1.0 0.01428571 -0.01428571 -0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.01515152 0.00000000 0.01515152 1.0 -0.03030303 0.00000000 0.03030303 1.0 -0.04545455 0.00000000 0.04545455 1.0 -0.06060606 0.00000000 0.06060606 1.0 -0.07575758 0.00000000 0.07575758 1.0 -0.09090909 0.00000000 0.09090909 1.0 -0.10606061 0.00000000 0.10606061 1.0 -0.12121212 0.00000000 0.12121212 1.0 -0.13636364 0.00000000 0.13636364 1.0 -0.15151515 0.00000000 0.15151515 1.0 -0.16666667 0.00000000 0.16666667 1.0 -0.18181818 0.00000000 0.18181818 1.0 -0.19696970 -0.00000000 0.19696970 1.0 -0.21212121 0.00000000 0.21212121 1.0 -0.22727273 0.00000000 0.22727273 1.0 -0.24242424 0.00000000 0.24242424 1.0 -0.25757576 0.00000000 0.25757576 1.0 -0.27272727 0.00000000 0.27272727 1.0 -0.28787879 0.00000000 0.28787879 1.0 -0.30303030 0.00000000 0.30303030 1.0 -0.31818182 0.00000000 0.31818182 1.0 -0.33333333 0.00000000 0.33333333 1.0 -0.34848485 0.00000000 0.34848485 1.0 -0.36363636 0.00000000 0.36363636 1.0 -0.37878788 -0.00000000 0.37878788 1.0 -0.39393939 -0.00000000 0.39393939 1.0 -0.40909091 0.00000000 0.40909091 1.0 -0.42424242 0.00000000 0.42424242 1.0 -0.43939394 0.00000000 0.43939394 1.0 -0.45454545 0.00000000 0.45454545 1.0 -0.46969697 0.00000000 0.46969697 1.0 -0.48484848 0.00000000 0.48484848 1.0 -0.50000000 0.00000000 0.50000000 1.0 -0.50000000 -0.50000000 0.50000000 1.0 -0.48648649 -0.48648649 0.48648649 1.0 -0.47297297 -0.47297297 0.47297297 1.0 -0.45945946 -0.45945946 0.45945946 1.0 -0.44594595 -0.44594595 0.44594595 1.0 -0.43243243 -0.43243243 0.43243243 1.0 -0.41891892 -0.41891892 0.41891892 1.0 -0.40540541 -0.40540541 0.40540541 1.0 -0.39189189 -0.39189189 0.39189189 1.0 -0.37837838 -0.37837838 0.37837838 1.0 -0.36486486 -0.36486486 0.36486486 1.0 -0.35135135 -0.35135135 0.35135135 1.0 -0.33783784 -0.33783784 0.33783784 1.0 -0.32432432 -0.32432432 0.32432432 1.0 -0.31081081 -0.31081081 0.31081081 1.0 -0.29729730 -0.29729730 0.29729730 1.0 -0.28378378 -0.28378378 0.28378378 1.0 -0.27027027 -0.27027027 0.27027027 1.0 -0.25675676 -0.25675676 0.25675676 1.0 -0.24324324 -0.24324324 0.24324324 1.0 -0.22972973 -0.22972973 0.22972973 1.0 -0.21621622 -0.21621622 0.21621622 1.0 -0.20270270 -0.20270270 0.20270270 1.0 -0.18918919 -0.18918919 0.18918919 1.0 -0.17567568 -0.17567568 0.17567568 1.0 -0.16216216 -0.16216216 0.16216216 1.0 -0.14864865 -0.14864865 0.14864865 1.0 -0.13513514 -0.13513514 0.13513514 1.0 -0.12162162 -0.12162162 0.12162162 1.0 -0.10810811 -0.10810811 0.10810811 1.0 -0.09459459 -0.09459459 0.09459459 1.0 -0.08108108 -0.08108108 0.08108108 1.0 -0.06756757 -0.06756757 0.06756757 1.0 -0.05405405 -0.05405405 0.05405405 1.0 -0.04054054 -0.04054054 0.04054054 1.0 -0.02702703 -0.02702703 0.02702703 1.0 -0.01351351 -0.01351351 0.01351351 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 0.00000000 -0.50000000 0.50000000 1.0 0.00000000 -0.48000000 0.48000000 1.0 0.00000000 -0.46000000 0.46000000 1.0 0.00000000 -0.44000000 0.44000000 1.0 0.00000000 -0.42000000 0.42000000 1.0 0.00000000 -0.40000000 0.40000000 1.0 0.00000000 -0.38000000 0.38000000 1.0 0.00000000 -0.36000000 0.36000000 1.0 0.00000000 -0.34000000 0.34000000 1.0 0.00000000 -0.32000000 0.32000000 1.0 0.00000000 -0.30000000 0.30000000 1.0 0.00000000 -0.28000000 0.28000000 1.0 0.00000000 -0.26000000 0.26000000 1.0 0.00000000 -0.24000000 0.24000000 1.0 0.00000000 -0.22000000 0.22000000 1.0 0.00000000 -0.20000000 0.20000000 1.0 0.00000000 -0.18000000 0.18000000 1.0 0.00000000 -0.16000000 0.16000000 1.0 0.00000000 -0.14000000 0.14000000 1.0 0.00000000 -0.12000000 0.12000000 1.0 0.00000000 -0.10000000 0.10000000 1.0 0.00000000 -0.08000000 0.08000000 1.0 0.00000000 -0.06000000 0.06000000 1.0 0.00000000 -0.04000000 0.04000000 1.0 0.00000000 -0.02000000 0.02000000 1.0 0.00000000 0.00000000 0.00000000 1.0