! Pwscf input file created with ciftopw.py ! Compound: Ag2W2O7 &control calculation = 'bands' prefix = 'Ag2W2O7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.4007168916369999 celldm(2) = 1.1687386043427814 celldm(3) = 1.2821150339797780 celldm(4) = -0.2789911060392293 celldm(5) = 0.0383878090875196 celldm(6) = -0.2537579445848056 nat = 22 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 W 183.8400 W.rel-pbe-oncvpsp.UPF Ag 107.8682 Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 216 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.47916667 0.00000000 1.0 0.00000000 -0.45833333 0.00000000 1.0 0.00000000 -0.43750000 0.00000000 1.0 0.00000000 -0.41666667 0.00000000 1.0 0.00000000 -0.39583333 0.00000000 1.0 0.00000000 -0.37500000 0.00000000 1.0 0.00000000 -0.35416667 0.00000000 1.0 0.00000000 -0.33333333 0.00000000 1.0 0.00000000 -0.31250000 0.00000000 1.0 0.00000000 -0.29166667 0.00000000 1.0 0.00000000 -0.27083333 0.00000000 1.0 0.00000000 -0.25000000 0.00000000 1.0 0.00000000 -0.22916667 0.00000000 1.0 0.00000000 -0.20833333 0.00000000 1.0 0.00000000 -0.18750000 0.00000000 1.0 0.00000000 -0.16666667 0.00000000 1.0 0.00000000 -0.14583333 0.00000000 1.0 0.00000000 -0.12500000 0.00000000 1.0 0.00000000 -0.10416667 0.00000000 1.0 0.00000000 -0.08333333 0.00000000 1.0 0.00000000 -0.06250000 0.00000000 1.0 0.00000000 -0.04166667 -0.00000000 1.0 0.00000000 -0.02083333 -0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01851852 0.00000000 0.00000000 1.0 0.03703704 0.00000000 0.00000000 1.0 0.05555556 0.00000000 -0.00000000 1.0 0.07407407 0.00000000 0.00000000 1.0 0.09259259 0.00000000 0.00000000 1.0 0.11111111 0.00000000 -0.00000000 1.0 0.12962963 0.00000000 -0.00000000 1.0 0.14814815 0.00000000 0.00000000 1.0 0.16666667 0.00000000 0.00000000 1.0 0.18518519 0.00000000 0.00000000 1.0 0.20370370 0.00000000 -0.00000000 1.0 0.22222222 0.00000000 -0.00000000 1.0 0.24074074 0.00000000 0.00000000 1.0 0.25925926 0.00000000 -0.00000000 1.0 0.27777778 0.00000000 -0.00000000 1.0 0.29629630 0.00000000 0.00000000 1.0 0.31481481 0.00000000 0.00000000 1.0 0.33333333 0.00000000 0.00000000 1.0 0.35185185 0.00000000 0.00000000 1.0 0.37037037 0.00000000 0.00000000 1.0 0.38888889 0.00000000 0.00000000 1.0 0.40740741 0.00000000 -0.00000000 1.0 0.42592593 0.00000000 0.00000000 1.0 0.44444444 0.00000000 -0.00000000 1.0 0.46296296 0.00000000 0.00000000 1.0 0.48148148 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 -0.50000000 0.00000000 1.0 0.48437500 -0.48437500 0.00000000 1.0 0.46875000 -0.46875000 0.00000000 1.0 0.45312500 -0.45312500 0.00000000 1.0 0.43750000 -0.43750000 0.00000000 1.0 0.42187500 -0.42187500 0.00000000 1.0 0.40625000 -0.40625000 0.00000000 1.0 0.39062500 -0.39062500 0.00000000 1.0 0.37500000 -0.37500000 0.00000000 1.0 0.35937500 -0.35937500 0.00000000 1.0 0.34375000 -0.34375000 0.00000000 1.0 0.32812500 -0.32812500 0.00000000 1.0 0.31250000 -0.31250000 0.00000000 1.0 0.29687500 -0.29687500 0.00000000 1.0 0.28125000 -0.28125000 0.00000000 1.0 0.26562500 -0.26562500 0.00000000 1.0 0.25000000 -0.25000000 0.00000000 1.0 0.23437500 -0.23437500 0.00000000 1.0 0.21875000 -0.21875000 0.00000000 1.0 0.20312500 -0.20312500 0.00000000 1.0 0.18750000 -0.18750000 0.00000000 1.0 0.17187500 -0.17187500 0.00000000 1.0 0.15625000 -0.15625000 0.00000000 1.0 0.14062500 -0.14062500 0.00000000 1.0 0.12500000 -0.12500000 0.00000000 1.0 0.10937500 -0.10937500 0.00000000 1.0 0.09375000 -0.09375000 0.00000000 1.0 0.07812500 -0.07812500 0.00000000 1.0 0.06250000 -0.06250000 0.00000000 1.0 0.04687500 -0.04687500 0.00000000 1.0 0.03125000 -0.03125000 0.00000000 1.0 0.01562500 -0.01562500 -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 -0.48809524 -0.48809524 0.48809524 1.0 -0.47619048 -0.47619048 0.47619048 1.0 -0.46428571 -0.46428571 0.46428571 1.0 -0.45238095 -0.45238095 0.45238095 1.0 -0.44047619 -0.44047619 0.44047619 1.0 -0.42857143 -0.42857143 0.42857143 1.0 -0.41666667 -0.41666667 0.41666667 1.0 -0.40476190 -0.40476190 0.40476190 1.0 -0.39285714 -0.39285714 0.39285714 1.0 -0.38095238 -0.38095238 0.38095238 1.0 -0.36904762 -0.36904762 0.36904762 1.0 -0.35714286 -0.35714286 0.35714286 1.0 -0.34523810 -0.34523810 0.34523810 1.0 -0.33333333 -0.33333333 0.33333333 1.0 -0.32142857 -0.32142857 0.32142857 1.0 -0.30952381 -0.30952381 0.30952381 1.0 -0.29761905 -0.29761905 0.29761905 1.0 -0.28571429 -0.28571429 0.28571429 1.0 -0.27380952 -0.27380952 0.27380952 1.0 -0.26190476 -0.26190476 0.26190476 1.0 -0.25000000 -0.25000000 0.25000000 1.0 -0.23809524 -0.23809524 0.23809524 1.0 -0.22619048 -0.22619048 0.22619048 1.0 -0.21428571 -0.21428571 0.21428571 1.0 -0.20238095 -0.20238095 0.20238095 1.0 -0.19047619 -0.19047619 0.19047619 1.0 -0.17857143 -0.17857143 0.17857143 1.0 -0.16666667 -0.16666667 0.16666667 1.0 -0.15476190 -0.15476190 0.15476190 1.0 -0.14285714 -0.14285714 0.14285714 1.0 -0.13095238 -0.13095238 0.13095238 1.0 -0.11904762 -0.11904762 0.11904762 1.0 -0.10714286 -0.10714286 0.10714286 1.0 -0.09523810 -0.09523810 0.09523810 1.0 -0.08333333 -0.08333333 0.08333333 1.0 -0.07142857 -0.07142857 0.07142857 1.0 -0.05952381 -0.05952381 0.05952381 1.0 -0.04761905 -0.04761905 0.04761905 1.0 -0.03571429 -0.03571429 0.03571429 1.0 -0.02380952 -0.02380952 0.02380952 1.0 -0.01190476 -0.01190476 0.01190476 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.02272727 1.0 0.00000000 0.00000000 0.04545455 1.0 0.00000000 0.00000000 0.06818182 1.0 0.00000000 0.00000000 0.09090909 1.0 0.00000000 0.00000000 0.11363636 1.0 0.00000000 0.00000000 0.13636364 1.0 0.00000000 0.00000000 0.15909091 1.0 0.00000000 0.00000000 0.18181818 1.0 0.00000000 0.00000000 0.20454545 1.0 0.00000000 0.00000000 0.22727273 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.27272727 1.0 0.00000000 0.00000000 0.29545455 1.0 0.00000000 0.00000000 0.31818182 1.0 0.00000000 0.00000000 0.34090909 1.0 0.00000000 0.00000000 0.36363636 1.0 0.00000000 0.00000000 0.38636364 1.0 0.00000000 0.00000000 0.40909091 1.0 0.00000000 0.00000000 0.43181818 1.0 0.00000000 0.00000000 0.45454545 1.0 0.00000000 0.00000000 0.47727273 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 -0.50000000 0.50000000 1.0 0.00000000 -0.48214286 0.48214286 1.0 0.00000000 -0.46428571 0.46428571 1.0 0.00000000 -0.44642857 0.44642857 1.0 0.00000000 -0.42857143 0.42857143 1.0 0.00000000 -0.41071429 0.41071429 1.0 0.00000000 -0.39285714 0.39285714 1.0 0.00000000 -0.37500000 0.37500000 1.0 0.00000000 -0.35714286 0.35714286 1.0 0.00000000 -0.33928571 0.33928571 1.0 0.00000000 -0.32142857 0.32142857 1.0 0.00000000 -0.30357143 0.30357143 1.0 0.00000000 -0.28571429 0.28571429 1.0 0.00000000 -0.26785714 0.26785714 1.0 0.00000000 -0.25000000 0.25000000 1.0 0.00000000 -0.23214286 0.23214286 1.0 0.00000000 -0.21428571 0.21428571 1.0 0.00000000 -0.19642857 0.19642857 1.0 0.00000000 -0.17857143 0.17857143 1.0 0.00000000 -0.16071429 0.16071429 1.0 0.00000000 -0.14285714 0.14285714 1.0 0.00000000 -0.12500000 0.12500000 1.0 0.00000000 -0.10714286 0.10714286 1.0 0.00000000 -0.08928571 0.08928571 1.0 0.00000000 -0.07142857 0.07142857 1.0 0.00000000 -0.05357143 0.05357143 1.0 0.00000000 -0.03571429 0.03571429 1.0 0.00000000 -0.01785714 0.01785714 1.0 0.00000000 0.00000000 0.00000000 1.0