! Pwscf input file created with ciftopw.py ! Compound: InAsH2O5 &control calculation = 'bands' prefix = 'InAsH2O5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.3934929394999997 celldm(2) = 1.0400000000000000 celldm(3) = 1.2154545454545451 celldm(4) = -0.1547103862994682 celldm(5) = -0.0801989243288590 celldm(6) = -0.3015379599444954 nat = 18 ntyp = 4 ecutwfc = 47.00000000 ecutrho = 324.00000000 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 In 114.8180 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF As 74.9216 As.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 249 0.00000000 -0.50000000 -0.00000000 1.0 0.00000000 -0.48333333 0.00000000 1.0 0.00000000 -0.46666667 -0.00000000 1.0 0.00000000 -0.45000000 0.00000000 1.0 0.00000000 -0.43333333 -0.00000000 1.0 0.00000000 -0.41666667 0.00000000 1.0 0.00000000 -0.40000000 0.00000000 1.0 0.00000000 -0.38333333 0.00000000 1.0 0.00000000 -0.36666667 0.00000000 1.0 0.00000000 -0.35000000 0.00000000 1.0 0.00000000 -0.33333333 0.00000000 1.0 0.00000000 -0.31666667 0.00000000 1.0 0.00000000 -0.30000000 -0.00000000 1.0 0.00000000 -0.28333333 0.00000000 1.0 0.00000000 -0.26666667 0.00000000 1.0 0.00000000 -0.25000000 -0.00000000 1.0 0.00000000 -0.23333333 -0.00000000 1.0 0.00000000 -0.21666667 0.00000000 1.0 0.00000000 -0.20000000 0.00000000 1.0 0.00000000 -0.18333333 0.00000000 1.0 0.00000000 -0.16666667 0.00000000 1.0 0.00000000 -0.15000000 -0.00000000 1.0 0.00000000 -0.13333333 0.00000000 1.0 0.00000000 -0.11666667 0.00000000 1.0 0.00000000 -0.10000000 0.00000000 1.0 0.00000000 -0.08333333 0.00000000 1.0 0.00000000 -0.06666667 -0.00000000 1.0 0.00000000 -0.05000000 0.00000000 1.0 0.00000000 -0.03333333 0.00000000 1.0 0.00000000 -0.01666667 -0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01612903 -0.00000000 0.00000000 1.0 0.03225806 -0.00000000 0.00000000 1.0 0.04838710 -0.00000000 0.00000000 1.0 0.06451613 -0.00000000 0.00000000 1.0 0.08064516 -0.00000000 0.00000000 1.0 0.09677419 -0.00000000 0.00000000 1.0 0.11290323 -0.00000000 0.00000000 1.0 0.12903226 -0.00000000 0.00000000 1.0 0.14516129 -0.00000000 0.00000000 1.0 0.16129032 -0.00000000 0.00000000 1.0 0.17741935 -0.00000000 0.00000000 1.0 0.19354839 -0.00000000 0.00000000 1.0 0.20967742 0.00000000 0.00000000 1.0 0.22580645 -0.00000000 0.00000000 1.0 0.24193548 -0.00000000 0.00000000 1.0 0.25806452 -0.00000000 0.00000000 1.0 0.27419355 -0.00000000 0.00000000 1.0 0.29032258 -0.00000000 0.00000000 1.0 0.30645161 -0.00000000 0.00000000 1.0 0.32258065 -0.00000000 0.00000000 1.0 0.33870968 -0.00000000 0.00000000 1.0 0.35483871 -0.00000000 0.00000000 1.0 0.37096774 -0.00000000 0.00000000 1.0 0.38709677 -0.00000000 0.00000000 1.0 0.40322581 -0.00000000 0.00000000 1.0 0.41935484 0.00000000 0.00000000 1.0 0.43548387 -0.00000000 0.00000000 1.0 0.45161290 -0.00000000 0.00000000 1.0 0.46774194 -0.00000000 0.00000000 1.0 0.48387097 -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 -0.01388889 0.00000000 0.01388889 1.0 -0.02777778 0.00000000 0.02777778 1.0 -0.04166667 0.00000000 0.04166667 1.0 -0.05555556 0.00000000 0.05555556 1.0 -0.06944444 0.00000000 0.06944444 1.0 -0.08333333 0.00000000 0.08333333 1.0 -0.09722222 0.00000000 0.09722222 1.0 -0.11111111 0.00000000 0.11111111 1.0 -0.12500000 0.00000000 0.12500000 1.0 -0.13888889 0.00000000 0.13888889 1.0 -0.15277778 0.00000000 0.15277778 1.0 -0.16666667 0.00000000 0.16666667 1.0 -0.18055556 0.00000000 0.18055556 1.0 -0.19444444 0.00000000 0.19444444 1.0 -0.20833333 0.00000000 0.20833333 1.0 -0.22222222 0.00000000 0.22222222 1.0 -0.23611111 0.00000000 0.23611111 1.0 -0.25000000 0.00000000 0.25000000 1.0 -0.26388889 0.00000000 0.26388889 1.0 -0.27777778 0.00000000 0.27777778 1.0 -0.29166667 0.00000000 0.29166667 1.0 -0.30555556 0.00000000 0.30555556 1.0 -0.31944444 0.00000000 0.31944444 1.0 -0.33333333 0.00000000 0.33333333 1.0 -0.34722222 0.00000000 0.34722222 1.0 -0.36111111 0.00000000 0.36111111 1.0 -0.37500000 0.00000000 0.37500000 1.0 -0.38888889 0.00000000 0.38888889 1.0 -0.40277778 0.00000000 0.40277778 1.0 -0.41666667 0.00000000 0.41666667 1.0 -0.43055556 0.00000000 0.43055556 1.0 -0.44444444 0.00000000 0.44444444 1.0 -0.45833333 0.00000000 0.45833333 1.0 -0.47222222 0.00000000 0.47222222 1.0 -0.48611111 0.00000000 0.48611111 1.0 -0.50000000 0.00000000 0.50000000 1.0 -0.50000000 -0.50000000 0.50000000 1.0 -0.49000000 -0.49000000 0.49000000 1.0 -0.48000000 -0.48000000 0.48000000 1.0 -0.47000000 -0.47000000 0.47000000 1.0 -0.46000000 -0.46000000 0.46000000 1.0 -0.45000000 -0.45000000 0.45000000 1.0 -0.44000000 -0.44000000 0.44000000 1.0 -0.43000000 -0.43000000 0.43000000 1.0 -0.42000000 -0.42000000 0.42000000 1.0 -0.41000000 -0.41000000 0.41000000 1.0 -0.40000000 -0.40000000 0.40000000 1.0 -0.39000000 -0.39000000 0.39000000 1.0 -0.38000000 -0.38000000 0.38000000 1.0 -0.37000000 -0.37000000 0.37000000 1.0 -0.36000000 -0.36000000 0.36000000 1.0 -0.35000000 -0.35000000 0.35000000 1.0 -0.34000000 -0.34000000 0.34000000 1.0 -0.33000000 -0.33000000 0.33000000 1.0 -0.32000000 -0.32000000 0.32000000 1.0 -0.31000000 -0.31000000 0.31000000 1.0 -0.30000000 -0.30000000 0.30000000 1.0 -0.29000000 -0.29000000 0.29000000 1.0 -0.28000000 -0.28000000 0.28000000 1.0 -0.27000000 -0.27000000 0.27000000 1.0 -0.26000000 -0.26000000 0.26000000 1.0 -0.25000000 -0.25000000 0.25000000 1.0 -0.24000000 -0.24000000 0.24000000 1.0 -0.23000000 -0.23000000 0.23000000 1.0 -0.22000000 -0.22000000 0.22000000 1.0 -0.21000000 -0.21000000 0.21000000 1.0 -0.20000000 -0.20000000 0.20000000 1.0 -0.19000000 -0.19000000 0.19000000 1.0 -0.18000000 -0.18000000 0.18000000 1.0 -0.17000000 -0.17000000 0.17000000 1.0 -0.16000000 -0.16000000 0.16000000 1.0 -0.15000000 -0.15000000 0.15000000 1.0 -0.14000000 -0.14000000 0.14000000 1.0 -0.13000000 -0.13000000 0.13000000 1.0 -0.12000000 -0.12000000 0.12000000 1.0 -0.11000000 -0.11000000 0.11000000 1.0 -0.10000000 -0.10000000 0.10000000 1.0 -0.09000000 -0.09000000 0.09000000 1.0 -0.08000000 -0.08000000 0.08000000 1.0 -0.07000000 -0.07000000 0.07000000 1.0 -0.06000000 -0.06000000 0.06000000 1.0 -0.05000000 -0.05000000 0.05000000 1.0 -0.04000000 -0.04000000 0.04000000 1.0 -0.03000000 -0.03000000 0.03000000 1.0 -0.02000000 -0.02000000 0.02000000 1.0 -0.01000000 -0.01000000 0.01000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.02000000 1.0 0.00000000 0.00000000 0.04000000 1.0 0.00000000 0.00000000 0.06000000 1.0 0.00000000 0.00000000 0.08000000 1.0 0.00000000 0.00000000 0.10000000 1.0 0.00000000 0.00000000 0.12000000 1.0 0.00000000 0.00000000 0.14000000 1.0 0.00000000 0.00000000 0.16000000 1.0 0.00000000 0.00000000 0.18000000 1.0 0.00000000 0.00000000 0.20000000 1.0 0.00000000 0.00000000 0.22000000 1.0 0.00000000 0.00000000 0.24000000 1.0 0.00000000 0.00000000 0.26000000 1.0 0.00000000 0.00000000 0.28000000 1.0 0.00000000 0.00000000 0.30000000 1.0 0.00000000 0.00000000 0.32000000 1.0 0.00000000 0.00000000 0.34000000 1.0 0.00000000 0.00000000 0.36000000 1.0 0.00000000 0.00000000 0.38000000 1.0 0.00000000 0.00000000 0.40000000 1.0 0.00000000 0.00000000 0.42000000 1.0 0.00000000 0.00000000 0.44000000 1.0 0.00000000 0.00000000 0.46000000 1.0 0.00000000 0.00000000 0.48000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 -0.50000000 0.50000000 1.0 0.00000000 -0.48571429 0.48571429 1.0 0.00000000 -0.47142857 0.47142857 1.0 0.00000000 -0.45714286 0.45714286 1.0 0.00000000 -0.44285714 0.44285714 1.0 0.00000000 -0.42857143 0.42857143 1.0 0.00000000 -0.41428571 0.41428571 1.0 0.00000000 -0.40000000 0.40000000 1.0 0.00000000 -0.38571429 0.38571429 1.0 0.00000000 -0.37142857 0.37142857 1.0 0.00000000 -0.35714286 0.35714286 1.0 0.00000000 -0.34285714 0.34285714 1.0 0.00000000 -0.32857143 0.32857143 1.0 0.00000000 -0.31428571 0.31428571 1.0 0.00000000 -0.30000000 0.30000000 1.0 0.00000000 -0.28571429 0.28571429 1.0 0.00000000 -0.27142857 0.27142857 1.0 0.00000000 -0.25714286 0.25714286 1.0 0.00000000 -0.24285714 0.24285714 1.0 0.00000000 -0.22857143 0.22857143 1.0 0.00000000 -0.21428571 0.21428571 1.0 0.00000000 -0.20000000 0.20000000 1.0 0.00000000 -0.18571429 0.18571429 1.0 0.00000000 -0.17142857 0.17142857 1.0 0.00000000 -0.15714286 0.15714286 1.0 0.00000000 -0.14285714 0.14285714 1.0 0.00000000 -0.12857143 0.12857143 1.0 0.00000000 -0.11428571 0.11428571 1.0 0.00000000 -0.10000000 0.10000000 1.0 0.00000000 -0.08571429 0.08571429 1.0 0.00000000 -0.07142857 0.07142857 1.0 0.00000000 -0.05714286 0.05714286 1.0 0.00000000 -0.04285714 0.04285714 1.0 0.00000000 -0.02857143 0.02857143 1.0 0.00000000 -0.01428571 0.01428571 1.0 0.00000000 0.00000000 0.00000000 1.0