! Pwscf input file created with ciftopw.py ! Compound: CoCu2O3 &control calculation = 'bands' prefix = 'CoCu2O3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 6.0433437128219998 celldm(2) = 1.2445590994371483 celldm(3) = 2.9419949968730457 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 12 ntyp = 3 ecutwfc = 80.00000000 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 Co 58.9332 Co.rel-pbe-oncvpsp.UPF Cu 63.5460 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 440 0.00000000 0.00000000 0.00000000 1.0 0.01000000 -0.00000000 0.00000000 1.0 0.02000000 -0.00000000 0.00000000 1.0 0.03000000 0.00000000 0.00000000 1.0 0.04000000 -0.00000000 0.00000000 1.0 0.05000000 0.00000000 0.00000000 1.0 0.06000000 0.00000000 0.00000000 1.0 0.07000000 0.00000000 0.00000000 1.0 0.08000000 -0.00000000 0.00000000 1.0 0.09000000 0.00000000 0.00000000 1.0 0.10000000 0.00000000 0.00000000 1.0 0.11000000 0.00000000 0.00000000 1.0 0.12000000 0.00000000 0.00000000 1.0 0.13000000 0.00000000 0.00000000 1.0 0.14000000 0.00000000 0.00000000 1.0 0.15000000 -0.00000000 0.00000000 1.0 0.16000000 -0.00000000 0.00000000 1.0 0.17000000 0.00000000 0.00000000 1.0 0.18000000 0.00000000 0.00000000 1.0 0.19000000 0.00000000 0.00000000 1.0 0.20000000 0.00000000 0.00000000 1.0 0.21000000 0.00000000 0.00000000 1.0 0.22000000 0.00000000 0.00000000 1.0 0.23000000 -0.00000000 0.00000000 1.0 0.24000000 0.00000000 0.00000000 1.0 0.25000000 0.00000000 0.00000000 1.0 0.26000000 0.00000000 0.00000000 1.0 0.27000000 0.00000000 0.00000000 1.0 0.28000000 0.00000000 0.00000000 1.0 0.29000000 0.00000000 0.00000000 1.0 0.30000000 -0.00000000 0.00000000 1.0 0.31000000 0.00000000 0.00000000 1.0 0.32000000 -0.00000000 0.00000000 1.0 0.33000000 0.00000000 0.00000000 1.0 0.34000000 0.00000000 0.00000000 1.0 0.35000000 0.00000000 0.00000000 1.0 0.36000000 0.00000000 0.00000000 1.0 0.37000000 0.00000000 0.00000000 1.0 0.38000000 0.00000000 0.00000000 1.0 0.39000000 0.00000000 0.00000000 1.0 0.40000000 0.00000000 0.00000000 1.0 0.41000000 0.00000000 0.00000000 1.0 0.42000000 0.00000000 0.00000000 1.0 0.43000000 -0.00000000 0.00000000 1.0 0.44000000 0.00000000 0.00000000 1.0 0.45000000 0.00000000 0.00000000 1.0 0.46000000 -0.00000000 0.00000000 1.0 0.47000000 0.00000000 0.00000000 1.0 0.48000000 0.00000000 0.00000000 1.0 0.49000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.01250000 0.00000000 1.0 0.50000000 0.02500000 0.00000000 1.0 0.50000000 0.03750000 0.00000000 1.0 0.50000000 0.05000000 0.00000000 1.0 0.50000000 0.06250000 0.00000000 1.0 0.50000000 0.07500000 0.00000000 1.0 0.50000000 0.08750000 0.00000000 1.0 0.50000000 0.10000000 0.00000000 1.0 0.50000000 0.11250000 0.00000000 1.0 0.50000000 0.12500000 0.00000000 1.0 0.50000000 0.13750000 0.00000000 1.0 0.50000000 0.15000000 0.00000000 1.0 0.50000000 0.16250000 0.00000000 1.0 0.50000000 0.17500000 0.00000000 1.0 0.50000000 0.18750000 0.00000000 1.0 0.50000000 0.20000000 0.00000000 1.0 0.50000000 0.21250000 0.00000000 1.0 0.50000000 0.22500000 0.00000000 1.0 0.50000000 0.23750000 0.00000000 1.0 0.50000000 0.25000000 0.00000000 1.0 0.50000000 0.26250000 0.00000000 1.0 0.50000000 0.27500000 0.00000000 1.0 0.50000000 0.28750000 0.00000000 1.0 0.50000000 0.30000000 0.00000000 1.0 0.50000000 0.31250000 0.00000000 1.0 0.50000000 0.32500000 0.00000000 1.0 0.50000000 0.33750000 0.00000000 1.0 0.50000000 0.35000000 0.00000000 1.0 0.50000000 0.36250000 0.00000000 1.0 0.50000000 0.37500000 0.00000000 1.0 0.50000000 0.38750000 0.00000000 1.0 0.50000000 0.40000000 0.00000000 1.0 0.50000000 0.41250000 0.00000000 1.0 0.50000000 0.42500000 0.00000000 1.0 0.50000000 0.43750000 0.00000000 1.0 0.50000000 0.45000000 0.00000000 1.0 0.50000000 0.46250000 0.00000000 1.0 0.50000000 0.47500000 0.00000000 1.0 0.50000000 0.48750000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.49000000 0.50000000 0.00000000 1.0 0.48000000 0.50000000 0.00000000 1.0 0.47000000 0.50000000 0.00000000 1.0 0.46000000 0.50000000 0.00000000 1.0 0.45000000 0.50000000 0.00000000 1.0 0.44000000 0.50000000 0.00000000 1.0 0.43000000 0.50000000 0.00000000 1.0 0.42000000 0.50000000 0.00000000 1.0 0.41000000 0.50000000 0.00000000 1.0 0.40000000 0.50000000 0.00000000 1.0 0.39000000 0.50000000 0.00000000 1.0 0.38000000 0.50000000 0.00000000 1.0 0.37000000 0.50000000 0.00000000 1.0 0.36000000 0.50000000 0.00000000 1.0 0.35000000 0.50000000 0.00000000 1.0 0.34000000 0.50000000 0.00000000 1.0 0.33000000 0.50000000 0.00000000 1.0 0.32000000 0.50000000 0.00000000 1.0 0.31000000 0.50000000 0.00000000 1.0 0.30000000 0.50000000 0.00000000 1.0 0.29000000 0.50000000 0.00000000 1.0 0.28000000 0.50000000 0.00000000 1.0 0.27000000 0.50000000 0.00000000 1.0 0.26000000 0.50000000 0.00000000 1.0 0.25000000 0.50000000 0.00000000 1.0 0.24000000 0.50000000 0.00000000 1.0 0.23000000 0.50000000 0.00000000 1.0 0.22000000 0.50000000 0.00000000 1.0 0.21000000 0.50000000 0.00000000 1.0 0.20000000 0.50000000 0.00000000 1.0 0.19000000 0.50000000 0.00000000 1.0 0.18000000 0.50000000 0.00000000 1.0 0.17000000 0.50000000 0.00000000 1.0 0.16000000 0.50000000 0.00000000 1.0 0.15000000 0.50000000 0.00000000 1.0 0.14000000 0.50000000 0.00000000 1.0 0.13000000 0.50000000 0.00000000 1.0 0.12000000 0.50000000 0.00000000 1.0 0.11000000 0.50000000 0.00000000 1.0 0.10000000 0.50000000 0.00000000 1.0 0.09000000 0.50000000 0.00000000 1.0 0.08000000 0.50000000 0.00000000 1.0 0.07000000 0.50000000 0.00000000 1.0 0.06000000 0.50000000 0.00000000 1.0 0.05000000 0.50000000 0.00000000 1.0 0.04000000 0.50000000 0.00000000 1.0 0.03000000 0.50000000 0.00000000 1.0 0.02000000 0.50000000 0.00000000 1.0 0.01000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.48750000 0.00000000 1.0 0.00000000 0.47500000 0.00000000 1.0 0.00000000 0.46250000 0.00000000 1.0 0.00000000 0.45000000 0.00000000 1.0 0.00000000 0.43750000 0.00000000 1.0 0.00000000 0.42500000 0.00000000 1.0 0.00000000 0.41250000 0.00000000 1.0 0.00000000 0.40000000 0.00000000 1.0 0.00000000 0.38750000 0.00000000 1.0 0.00000000 0.37500000 0.00000000 1.0 0.00000000 0.36250000 0.00000000 1.0 0.00000000 0.35000000 0.00000000 1.0 0.00000000 0.33750000 0.00000000 1.0 0.00000000 0.32500000 0.00000000 1.0 0.00000000 0.31250000 0.00000000 1.0 0.00000000 0.30000000 0.00000000 1.0 0.00000000 0.28750000 0.00000000 1.0 0.00000000 0.27500000 0.00000000 1.0 0.00000000 0.26250000 0.00000000 1.0 0.00000000 0.25000000 0.00000000 1.0 0.00000000 0.23750000 0.00000000 1.0 0.00000000 0.22500000 0.00000000 1.0 0.00000000 0.21250000 0.00000000 1.0 0.00000000 0.20000000 0.00000000 1.0 0.00000000 0.18750000 0.00000000 1.0 0.00000000 0.17500000 0.00000000 1.0 0.00000000 0.16250000 0.00000000 1.0 0.00000000 0.15000000 0.00000000 1.0 0.00000000 0.13750000 0.00000000 1.0 0.00000000 0.12500000 0.00000000 1.0 0.00000000 0.11250000 0.00000000 1.0 0.00000000 0.10000000 0.00000000 1.0 0.00000000 0.08750000 0.00000000 1.0 0.00000000 0.07500000 0.00000000 1.0 0.00000000 0.06250000 0.00000000 1.0 0.00000000 0.05000000 0.00000000 1.0 0.00000000 0.03750000 0.00000000 1.0 0.00000000 0.02500000 0.00000000 1.0 0.00000000 0.01250000 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 0.00000000 -0.00000000 0.50000000 1.0 0.01000000 -0.00000000 0.50000000 1.0 0.02000000 -0.00000000 0.50000000 1.0 0.03000000 -0.00000000 0.50000000 1.0 0.04000000 0.00000000 0.50000000 1.0 0.05000000 -0.00000000 0.50000000 1.0 0.06000000 -0.00000000 0.50000000 1.0 0.07000000 -0.00000000 0.50000000 1.0 0.08000000 -0.00000000 0.50000000 1.0 0.09000000 -0.00000000 0.50000000 1.0 0.10000000 0.00000000 0.50000000 1.0 0.11000000 -0.00000000 0.50000000 1.0 0.12000000 -0.00000000 0.50000000 1.0 0.13000000 0.00000000 0.50000000 1.0 0.14000000 0.00000000 0.50000000 1.0 0.15000000 -0.00000000 0.50000000 1.0 0.16000000 -0.00000000 0.50000000 1.0 0.17000000 0.00000000 0.50000000 1.0 0.18000000 0.00000000 0.50000000 1.0 0.19000000 -0.00000000 0.50000000 1.0 0.20000000 0.00000000 0.50000000 1.0 0.21000000 0.00000000 0.50000000 1.0 0.22000000 0.00000000 0.50000000 1.0 0.23000000 -0.00000000 0.50000000 1.0 0.24000000 -0.00000000 0.50000000 1.0 0.25000000 -0.00000000 0.50000000 1.0 0.26000000 0.00000000 0.50000000 1.0 0.27000000 -0.00000000 0.50000000 1.0 0.28000000 0.00000000 0.50000000 1.0 0.29000000 0.00000000 0.50000000 1.0 0.30000000 0.00000000 0.50000000 1.0 0.31000000 0.00000000 0.50000000 1.0 0.32000000 -0.00000000 0.50000000 1.0 0.33000000 0.00000000 0.50000000 1.0 0.34000000 0.00000000 0.50000000 1.0 0.35000000 -0.00000000 0.50000000 1.0 0.36000000 0.00000000 0.50000000 1.0 0.37000000 0.00000000 0.50000000 1.0 0.38000000 -0.00000000 0.50000000 1.0 0.39000000 0.00000000 0.50000000 1.0 0.40000000 0.00000000 0.50000000 1.0 0.41000000 0.00000000 0.50000000 1.0 0.42000000 0.00000000 0.50000000 1.0 0.43000000 -0.00000000 0.50000000 1.0 0.44000000 0.00000000 0.50000000 1.0 0.45000000 0.00000000 0.50000000 1.0 0.46000000 -0.00000000 0.50000000 1.0 0.47000000 0.00000000 0.50000000 1.0 0.48000000 0.00000000 0.50000000 1.0 0.49000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.01250000 0.50000000 1.0 0.50000000 0.02500000 0.50000000 1.0 0.50000000 0.03750000 0.50000000 1.0 0.50000000 0.05000000 0.50000000 1.0 0.50000000 0.06250000 0.50000000 1.0 0.50000000 0.07500000 0.50000000 1.0 0.50000000 0.08750000 0.50000000 1.0 0.50000000 0.10000000 0.50000000 1.0 0.50000000 0.11250000 0.50000000 1.0 0.50000000 0.12500000 0.50000000 1.0 0.50000000 0.13750000 0.50000000 1.0 0.50000000 0.15000000 0.50000000 1.0 0.50000000 0.16250000 0.50000000 1.0 0.50000000 0.17500000 0.50000000 1.0 0.50000000 0.18750000 0.50000000 1.0 0.50000000 0.20000000 0.50000000 1.0 0.50000000 0.21250000 0.50000000 1.0 0.50000000 0.22500000 0.50000000 1.0 0.50000000 0.23750000 0.50000000 1.0 0.50000000 0.25000000 0.50000000 1.0 0.50000000 0.26250000 0.50000000 1.0 0.50000000 0.27500000 0.50000000 1.0 0.50000000 0.28750000 0.50000000 1.0 0.50000000 0.30000000 0.50000000 1.0 0.50000000 0.31250000 0.50000000 1.0 0.50000000 0.32500000 0.50000000 1.0 0.50000000 0.33750000 0.50000000 1.0 0.50000000 0.35000000 0.50000000 1.0 0.50000000 0.36250000 0.50000000 1.0 0.50000000 0.37500000 0.50000000 1.0 0.50000000 0.38750000 0.50000000 1.0 0.50000000 0.40000000 0.50000000 1.0 0.50000000 0.41250000 0.50000000 1.0 0.50000000 0.42500000 0.50000000 1.0 0.50000000 0.43750000 0.50000000 1.0 0.50000000 0.45000000 0.50000000 1.0 0.50000000 0.46250000 0.50000000 1.0 0.50000000 0.47500000 0.50000000 1.0 0.50000000 0.48750000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.49000000 0.50000000 0.50000000 1.0 0.48000000 0.50000000 0.50000000 1.0 0.47000000 0.50000000 0.50000000 1.0 0.46000000 0.50000000 0.50000000 1.0 0.45000000 0.50000000 0.50000000 1.0 0.44000000 0.50000000 0.50000000 1.0 0.43000000 0.50000000 0.50000000 1.0 0.42000000 0.50000000 0.50000000 1.0 0.41000000 0.50000000 0.50000000 1.0 0.40000000 0.50000000 0.50000000 1.0 0.39000000 0.50000000 0.50000000 1.0 0.38000000 0.50000000 0.50000000 1.0 0.37000000 0.50000000 0.50000000 1.0 0.36000000 0.50000000 0.50000000 1.0 0.35000000 0.50000000 0.50000000 1.0 0.34000000 0.50000000 0.50000000 1.0 0.33000000 0.50000000 0.50000000 1.0 0.32000000 0.50000000 0.50000000 1.0 0.31000000 0.50000000 0.50000000 1.0 0.30000000 0.50000000 0.50000000 1.0 0.29000000 0.50000000 0.50000000 1.0 0.28000000 0.50000000 0.50000000 1.0 0.27000000 0.50000000 0.50000000 1.0 0.26000000 0.50000000 0.50000000 1.0 0.25000000 0.50000000 0.50000000 1.0 0.24000000 0.50000000 0.50000000 1.0 0.23000000 0.50000000 0.50000000 1.0 0.22000000 0.50000000 0.50000000 1.0 0.21000000 0.50000000 0.50000000 1.0 0.20000000 0.50000000 0.50000000 1.0 0.19000000 0.50000000 0.50000000 1.0 0.18000000 0.50000000 0.50000000 1.0 0.17000000 0.50000000 0.50000000 1.0 0.16000000 0.50000000 0.50000000 1.0 0.15000000 0.50000000 0.50000000 1.0 0.14000000 0.50000000 0.50000000 1.0 0.13000000 0.50000000 0.50000000 1.0 0.12000000 0.50000000 0.50000000 1.0 0.11000000 0.50000000 0.50000000 1.0 0.10000000 0.50000000 0.50000000 1.0 0.09000000 0.50000000 0.50000000 1.0 0.08000000 0.50000000 0.50000000 1.0 0.07000000 0.50000000 0.50000000 1.0 0.06000000 0.50000000 0.50000000 1.0 0.05000000 0.50000000 0.50000000 1.0 0.04000000 0.50000000 0.50000000 1.0 0.03000000 0.50000000 0.50000000 1.0 0.02000000 0.50000000 0.50000000 1.0 0.01000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.48750000 0.50000000 1.0 0.00000000 0.47500000 0.50000000 1.0 0.00000000 0.46250000 0.50000000 1.0 0.00000000 0.45000000 0.50000000 1.0 0.00000000 0.43750000 0.50000000 1.0 0.00000000 0.42500000 0.50000000 1.0 0.00000000 0.41250000 0.50000000 1.0 0.00000000 0.40000000 0.50000000 1.0 0.00000000 0.38750000 0.50000000 1.0 0.00000000 0.37500000 0.50000000 1.0 0.00000000 0.36250000 0.50000000 1.0 0.00000000 0.35000000 0.50000000 1.0 0.00000000 0.33750000 0.50000000 1.0 0.00000000 0.32500000 0.50000000 1.0 0.00000000 0.31250000 0.50000000 1.0 0.00000000 0.30000000 0.50000000 1.0 0.00000000 0.28750000 0.50000000 1.0 0.00000000 0.27500000 0.50000000 1.0 0.00000000 0.26250000 0.50000000 1.0 0.00000000 0.25000000 0.50000000 1.0 0.00000000 0.23750000 0.50000000 1.0 0.00000000 0.22500000 0.50000000 1.0 0.00000000 0.21250000 0.50000000 1.0 0.00000000 0.20000000 0.50000000 1.0 0.00000000 0.18750000 0.50000000 1.0 0.00000000 0.17500000 0.50000000 1.0 0.00000000 0.16250000 0.50000000 1.0 0.00000000 0.15000000 0.50000000 1.0 0.00000000 0.13750000 0.50000000 1.0 0.00000000 0.12500000 0.50000000 1.0 0.00000000 0.11250000 0.50000000 1.0 0.00000000 0.10000000 0.50000000 1.0 0.00000000 0.08750000 0.50000000 1.0 0.00000000 0.07500000 0.50000000 1.0 0.00000000 0.06250000 0.50000000 1.0 0.00000000 0.05000000 0.50000000 1.0 0.00000000 0.03750000 0.50000000 1.0 0.00000000 0.02500000 0.50000000 1.0 0.00000000 0.01250000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.02941176 1.0 0.00000000 0.50000000 0.05882353 1.0 0.00000000 0.50000000 0.08823529 1.0 0.00000000 0.50000000 0.11764706 1.0 0.00000000 0.50000000 0.14705882 1.0 0.00000000 0.50000000 0.17647059 1.0 0.00000000 0.50000000 0.20588235 1.0 0.00000000 0.50000000 0.23529412 1.0 0.00000000 0.50000000 0.26470588 1.0 0.00000000 0.50000000 0.29411765 1.0 0.00000000 0.50000000 0.32352941 1.0 0.00000000 0.50000000 0.35294118 1.0 -0.00000000 0.50000000 0.38235294 1.0 0.00000000 0.50000000 0.41176471 1.0 0.00000000 0.50000000 0.44117647 1.0 0.00000000 0.50000000 0.47058824 1.0 0.00000000 0.50000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.47058824 1.0 0.50000000 -0.00000000 0.44117647 1.0 0.50000000 -0.00000000 0.41176471 1.0 0.50000000 -0.00000000 0.38235294 1.0 0.50000000 0.00000000 0.35294118 1.0 0.50000000 -0.00000000 0.32352941 1.0 0.50000000 0.00000000 0.29411765 1.0 0.50000000 -0.00000000 0.26470588 1.0 0.50000000 -0.00000000 0.23529412 1.0 0.50000000 0.00000000 0.20588235 1.0 0.50000000 -0.00000000 0.17647059 1.0 0.50000000 -0.00000000 0.14705882 1.0 0.50000000 -0.00000000 0.11764706 1.0 0.50000000 -0.00000000 0.08823529 1.0 0.50000000 0.00000000 0.05882353 1.0 0.50000000 -0.00000000 0.02941176 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.02941176 1.0 0.50000000 0.50000000 0.05882353 1.0 0.50000000 0.50000000 0.08823529 1.0 0.50000000 0.50000000 0.11764706 1.0 0.50000000 0.50000000 0.14705882 1.0 0.50000000 0.50000000 0.17647059 1.0 0.50000000 0.50000000 0.20588235 1.0 0.50000000 0.50000000 0.23529412 1.0 0.50000000 0.50000000 0.26470588 1.0 0.50000000 0.50000000 0.29411765 1.0 0.50000000 0.50000000 0.32352941 1.0 0.50000000 0.50000000 0.35294118 1.0 0.50000000 0.50000000 0.38235294 1.0 0.50000000 0.50000000 0.41176471 1.0 0.50000000 0.50000000 0.44117647 1.0 0.50000000 0.50000000 0.47058824 1.0 0.50000000 0.50000000 0.50000000 1.0