! Pwscf input file created with ciftopw.py ! Compound: V2Cu2O7 &control calculation = 'bands' prefix = 'V2Cu2O7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.6136030238396994 celldm(2) = 1.1446739920979698 celldm(3) = 1.8481316218819412 celldm(4) = -0.1698655165571884 celldm(5) = -0.1262509102205191 celldm(6) = -0.1253678648241306 nat = 22 ntyp = 3 ecutwfc = 48.00000000 ecutrho = 646.00000000 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 Cu 63.5460 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF V 50.9415 V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 233 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.48214286 0.00000000 1.0 0.00000000 -0.46428571 0.00000000 1.0 0.00000000 -0.44642857 -0.00000000 1.0 0.00000000 -0.42857143 -0.00000000 1.0 0.00000000 -0.41071429 -0.00000000 1.0 0.00000000 -0.39285714 0.00000000 1.0 0.00000000 -0.37500000 -0.00000000 1.0 0.00000000 -0.35714286 0.00000000 1.0 0.00000000 -0.33928571 0.00000000 1.0 0.00000000 -0.32142857 -0.00000000 1.0 0.00000000 -0.30357143 0.00000000 1.0 0.00000000 -0.28571429 0.00000000 1.0 0.00000000 -0.26785714 0.00000000 1.0 0.00000000 -0.25000000 0.00000000 1.0 0.00000000 -0.23214286 0.00000000 1.0 0.00000000 -0.21428571 0.00000000 1.0 0.00000000 -0.19642857 0.00000000 1.0 0.00000000 -0.17857143 0.00000000 1.0 0.00000000 -0.16071429 0.00000000 1.0 0.00000000 -0.14285714 0.00000000 1.0 0.00000000 -0.12500000 0.00000000 1.0 0.00000000 -0.10714286 0.00000000 1.0 0.00000000 -0.08928571 -0.00000000 1.0 0.00000000 -0.07142857 -0.00000000 1.0 0.00000000 -0.05357143 0.00000000 1.0 0.00000000 -0.03571429 0.00000000 1.0 0.00000000 -0.01785714 -0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01562500 0.00000000 0.00000000 1.0 0.03125000 0.00000000 0.00000000 1.0 0.04687500 0.00000000 0.00000000 1.0 0.06250000 0.00000000 0.00000000 1.0 0.07812500 0.00000000 0.00000000 1.0 0.09375000 0.00000000 0.00000000 1.0 0.10937500 0.00000000 0.00000000 1.0 0.12500000 0.00000000 0.00000000 1.0 0.14062500 0.00000000 0.00000000 1.0 0.15625000 0.00000000 0.00000000 1.0 0.17187500 0.00000000 0.00000000 1.0 0.18750000 0.00000000 0.00000000 1.0 0.20312500 0.00000000 0.00000000 1.0 0.21875000 0.00000000 0.00000000 1.0 0.23437500 0.00000000 0.00000000 1.0 0.25000000 0.00000000 0.00000000 1.0 0.26562500 0.00000000 -0.00000000 1.0 0.28125000 0.00000000 0.00000000 1.0 0.29687500 0.00000000 0.00000000 1.0 0.31250000 0.00000000 0.00000000 1.0 0.32812500 0.00000000 0.00000000 1.0 0.34375000 0.00000000 0.00000000 1.0 0.35937500 0.00000000 0.00000000 1.0 0.37500000 0.00000000 0.00000000 1.0 0.39062500 0.00000000 0.00000000 1.0 0.40625000 0.00000000 0.00000000 1.0 0.42187500 0.00000000 0.00000000 1.0 0.43750000 0.00000000 0.00000000 1.0 0.45312500 0.00000000 0.00000000 1.0 0.46875000 0.00000000 0.00000000 1.0 0.48437500 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 -0.50000000 -0.00000000 1.0 0.48717949 -0.48717949 0.00000000 1.0 0.47435897 -0.47435897 -0.00000000 1.0 0.46153846 -0.46153846 0.00000000 1.0 0.44871795 -0.44871795 0.00000000 1.0 0.43589744 -0.43589744 -0.00000000 1.0 0.42307692 -0.42307692 0.00000000 1.0 0.41025641 -0.41025641 0.00000000 1.0 0.39743590 -0.39743590 0.00000000 1.0 0.38461538 -0.38461538 0.00000000 1.0 0.37179487 -0.37179487 -0.00000000 1.0 0.35897436 -0.35897436 0.00000000 1.0 0.34615385 -0.34615385 0.00000000 1.0 0.33333333 -0.33333333 -0.00000000 1.0 0.32051282 -0.32051282 -0.00000000 1.0 0.30769231 -0.30769231 0.00000000 1.0 0.29487179 -0.29487179 0.00000000 1.0 0.28205128 -0.28205128 -0.00000000 1.0 0.26923077 -0.26923077 -0.00000000 1.0 0.25641026 -0.25641026 0.00000000 1.0 0.24358974 -0.24358974 -0.00000000 1.0 0.23076923 -0.23076923 0.00000000 1.0 0.21794872 -0.21794872 -0.00000000 1.0 0.20512821 -0.20512821 0.00000000 1.0 0.19230769 -0.19230769 0.00000000 1.0 0.17948718 -0.17948718 0.00000000 1.0 0.16666667 -0.16666667 -0.00000000 1.0 0.15384615 -0.15384615 -0.00000000 1.0 0.14102564 -0.14102564 -0.00000000 1.0 0.12820513 -0.12820513 0.00000000 1.0 0.11538462 -0.11538462 0.00000000 1.0 0.10256410 -0.10256410 -0.00000000 1.0 0.08974359 -0.08974359 -0.00000000 1.0 0.07692308 -0.07692308 0.00000000 1.0 0.06410256 -0.06410256 0.00000000 1.0 0.05128205 -0.05128205 0.00000000 1.0 0.03846154 -0.03846154 -0.00000000 1.0 0.02564103 -0.02564103 -0.00000000 1.0 0.01282051 -0.01282051 -0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.01470588 0.00000000 0.01470588 1.0 -0.02941176 0.00000000 0.02941176 1.0 -0.04411765 0.00000000 0.04411765 1.0 -0.05882353 0.00000000 0.05882353 1.0 -0.07352941 0.00000000 0.07352941 1.0 -0.08823529 0.00000000 0.08823529 1.0 -0.10294118 0.00000000 0.10294118 1.0 -0.11764706 0.00000000 0.11764706 1.0 -0.13235294 0.00000000 0.13235294 1.0 -0.14705882 0.00000000 0.14705882 1.0 -0.16176471 0.00000000 0.16176471 1.0 -0.17647059 0.00000000 0.17647059 1.0 -0.19117647 0.00000000 0.19117647 1.0 -0.20588235 0.00000000 0.20588235 1.0 -0.22058824 0.00000000 0.22058824 1.0 -0.23529412 0.00000000 0.23529412 1.0 -0.25000000 0.00000000 0.25000000 1.0 -0.26470588 0.00000000 0.26470588 1.0 -0.27941176 0.00000000 0.27941176 1.0 -0.29411765 0.00000000 0.29411765 1.0 -0.30882353 0.00000000 0.30882353 1.0 -0.32352941 0.00000000 0.32352941 1.0 -0.33823529 0.00000000 0.33823529 1.0 -0.35294118 0.00000000 0.35294118 1.0 -0.36764706 0.00000000 0.36764706 1.0 -0.38235294 0.00000000 0.38235294 1.0 -0.39705882 0.00000000 0.39705882 1.0 -0.41176471 0.00000000 0.41176471 1.0 -0.42647059 -0.00000000 0.42647059 1.0 -0.44117647 0.00000000 0.44117647 1.0 -0.45588235 -0.00000000 0.45588235 1.0 -0.47058824 0.00000000 0.47058824 1.0 -0.48529412 -0.00000000 0.48529412 1.0 -0.50000000 0.00000000 0.50000000 1.0 -0.50000000 -0.50000000 0.50000000 1.0 -0.48888889 -0.48888889 0.48888889 1.0 -0.47777778 -0.47777778 0.47777778 1.0 -0.46666667 -0.46666667 0.46666667 1.0 -0.45555556 -0.45555556 0.45555556 1.0 -0.44444444 -0.44444444 0.44444444 1.0 -0.43333333 -0.43333333 0.43333333 1.0 -0.42222222 -0.42222222 0.42222222 1.0 -0.41111111 -0.41111111 0.41111111 1.0 -0.40000000 -0.40000000 0.40000000 1.0 -0.38888889 -0.38888889 0.38888889 1.0 -0.37777778 -0.37777778 0.37777778 1.0 -0.36666667 -0.36666667 0.36666667 1.0 -0.35555556 -0.35555556 0.35555556 1.0 -0.34444444 -0.34444444 0.34444444 1.0 -0.33333333 -0.33333333 0.33333333 1.0 -0.32222222 -0.32222222 0.32222222 1.0 -0.31111111 -0.31111111 0.31111111 1.0 -0.30000000 -0.30000000 0.30000000 1.0 -0.28888889 -0.28888889 0.28888889 1.0 -0.27777778 -0.27777778 0.27777778 1.0 -0.26666667 -0.26666667 0.26666667 1.0 -0.25555556 -0.25555556 0.25555556 1.0 -0.24444444 -0.24444444 0.24444444 1.0 -0.23333333 -0.23333333 0.23333333 1.0 -0.22222222 -0.22222222 0.22222222 1.0 -0.21111111 -0.21111111 0.21111111 1.0 -0.20000000 -0.20000000 0.20000000 1.0 -0.18888889 -0.18888889 0.18888889 1.0 -0.17777778 -0.17777778 0.17777778 1.0 -0.16666667 -0.16666667 0.16666667 1.0 -0.15555556 -0.15555556 0.15555556 1.0 -0.14444444 -0.14444444 0.14444444 1.0 -0.13333333 -0.13333333 0.13333333 1.0 -0.12222222 -0.12222222 0.12222222 1.0 -0.11111111 -0.11111111 0.11111111 1.0 -0.10000000 -0.10000000 0.10000000 1.0 -0.08888889 -0.08888889 0.08888889 1.0 -0.07777778 -0.07777778 0.07777778 1.0 -0.06666667 -0.06666667 0.06666667 1.0 -0.05555556 -0.05555556 0.05555556 1.0 -0.04444444 -0.04444444 0.04444444 1.0 -0.03333333 -0.03333333 0.03333333 1.0 -0.02222222 -0.02222222 0.02222222 1.0 -0.01111111 -0.01111111 0.01111111 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.02777778 1.0 0.00000000 0.00000000 0.05555556 1.0 0.00000000 0.00000000 0.08333333 1.0 0.00000000 0.00000000 0.11111111 1.0 0.00000000 0.00000000 0.13888889 1.0 0.00000000 0.00000000 0.16666667 1.0 0.00000000 0.00000000 0.19444444 1.0 0.00000000 0.00000000 0.22222222 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.27777778 1.0 0.00000000 0.00000000 0.30555556 1.0 0.00000000 0.00000000 0.33333333 1.0 0.00000000 0.00000000 0.36111111 1.0 0.00000000 0.00000000 0.38888889 1.0 0.00000000 0.00000000 0.41666667 1.0 0.00000000 0.00000000 0.44444444 1.0 0.00000000 0.00000000 0.47222222 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 -0.50000000 0.50000000 1.0 0.00000000 -0.48333333 0.48333333 1.0 0.00000000 -0.46666667 0.46666667 1.0 0.00000000 -0.45000000 0.45000000 1.0 0.00000000 -0.43333333 0.43333333 1.0 0.00000000 -0.41666667 0.41666667 1.0 0.00000000 -0.40000000 0.40000000 1.0 0.00000000 -0.38333333 0.38333333 1.0 0.00000000 -0.36666667 0.36666667 1.0 0.00000000 -0.35000000 0.35000000 1.0 0.00000000 -0.33333333 0.33333333 1.0 0.00000000 -0.31666667 0.31666667 1.0 0.00000000 -0.30000000 0.30000000 1.0 0.00000000 -0.28333333 0.28333333 1.0 0.00000000 -0.26666667 0.26666667 1.0 0.00000000 -0.25000000 0.25000000 1.0 0.00000000 -0.23333333 0.23333333 1.0 0.00000000 -0.21666667 0.21666667 1.0 0.00000000 -0.20000000 0.20000000 1.0 0.00000000 -0.18333333 0.18333333 1.0 0.00000000 -0.16666667 0.16666667 1.0 0.00000000 -0.15000000 0.15000000 1.0 0.00000000 -0.13333333 0.13333333 1.0 0.00000000 -0.11666667 0.11666667 1.0 0.00000000 -0.10000000 0.10000000 1.0 0.00000000 -0.08333333 0.08333333 1.0 0.00000000 -0.06666667 0.06666667 1.0 0.00000000 -0.05000000 0.05000000 1.0 0.00000000 -0.03333333 0.03333333 1.0 0.00000000 -0.01666667 0.01666667 1.0 0.00000000 0.00000000 0.00000000 1.0