! Pwscf input file created with ciftopw.py ! Compound: CuBi(WO4)2 &control calculation = 'bands' prefix = 'CuBixWO4x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.4599683009340012 celldm(2) = 1.2133439872153420 celldm(3) = 1.2151418298042349 celldm(4) = -0.3466082454448359 celldm(5) = -0.3818770497656747 celldm(6) = -0.0324574224863715 nat = 12 ntyp = 4 ecutwfc = 80.00000000 ecutrho = 457.00000000 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 Bi 208.9804 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Cu 63.5460 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 254 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.48275862 0.00000000 1.0 0.00000000 -0.46551724 -0.00000000 1.0 0.00000000 -0.44827586 0.00000000 1.0 0.00000000 -0.43103448 0.00000000 1.0 0.00000000 -0.41379310 0.00000000 1.0 0.00000000 -0.39655172 -0.00000000 1.0 0.00000000 -0.37931034 0.00000000 1.0 0.00000000 -0.36206897 0.00000000 1.0 0.00000000 -0.34482759 -0.00000000 1.0 0.00000000 -0.32758621 -0.00000000 1.0 0.00000000 -0.31034483 0.00000000 1.0 0.00000000 -0.29310345 -0.00000000 1.0 0.00000000 -0.27586207 -0.00000000 1.0 0.00000000 -0.25862069 0.00000000 1.0 0.00000000 -0.24137931 -0.00000000 1.0 0.00000000 -0.22413793 0.00000000 1.0 0.00000000 -0.20689655 -0.00000000 1.0 0.00000000 -0.18965517 -0.00000000 1.0 0.00000000 -0.17241379 0.00000000 1.0 0.00000000 -0.15517241 -0.00000000 1.0 0.00000000 -0.13793103 -0.00000000 1.0 0.00000000 -0.12068966 0.00000000 1.0 0.00000000 -0.10344828 0.00000000 1.0 0.00000000 -0.08620690 -0.00000000 1.0 0.00000000 -0.06896552 0.00000000 1.0 0.00000000 -0.05172414 -0.00000000 1.0 0.00000000 -0.03448276 -0.00000000 1.0 0.00000000 -0.01724138 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01428571 0.00000000 -0.00000000 1.0 0.02857143 0.00000000 -0.00000000 1.0 0.04285714 0.00000000 0.00000000 1.0 0.05714286 0.00000000 -0.00000000 1.0 0.07142857 0.00000000 -0.00000000 1.0 0.08571429 0.00000000 0.00000000 1.0 0.10000000 0.00000000 -0.00000000 1.0 0.11428571 0.00000000 -0.00000000 1.0 0.12857143 0.00000000 -0.00000000 1.0 0.14285714 0.00000000 -0.00000000 1.0 0.15714286 0.00000000 0.00000000 1.0 0.17142857 0.00000000 0.00000000 1.0 0.18571429 0.00000000 0.00000000 1.0 0.20000000 0.00000000 -0.00000000 1.0 0.21428571 0.00000000 0.00000000 1.0 0.22857143 0.00000000 -0.00000000 1.0 0.24285714 0.00000000 -0.00000000 1.0 0.25714286 0.00000000 -0.00000000 1.0 0.27142857 0.00000000 0.00000000 1.0 0.28571429 0.00000000 -0.00000000 1.0 0.30000000 0.00000000 0.00000000 1.0 0.31428571 0.00000000 0.00000000 1.0 0.32857143 0.00000000 -0.00000000 1.0 0.34285714 0.00000000 0.00000000 1.0 0.35714286 0.00000000 0.00000000 1.0 0.37142857 0.00000000 0.00000000 1.0 0.38571429 0.00000000 -0.00000000 1.0 0.40000000 0.00000000 -0.00000000 1.0 0.41428571 0.00000000 -0.00000000 1.0 0.42857143 0.00000000 0.00000000 1.0 0.44285714 0.00000000 -0.00000000 1.0 0.45714286 0.00000000 -0.00000000 1.0 0.47142857 0.00000000 -0.00000000 1.0 0.48571429 0.00000000 -0.00000000 1.0 0.50000000 0.00000000 -0.00000000 1.0 0.50000000 -0.50000000 -0.00000000 1.0 0.48780488 -0.48780488 -0.00000000 1.0 0.47560976 -0.47560976 -0.00000000 1.0 0.46341463 -0.46341463 -0.00000000 1.0 0.45121951 -0.45121951 -0.00000000 1.0 0.43902439 -0.43902439 -0.00000000 1.0 0.42682927 -0.42682927 -0.00000000 1.0 0.41463415 -0.41463415 -0.00000000 1.0 0.40243902 -0.40243902 -0.00000000 1.0 0.39024390 -0.39024390 -0.00000000 1.0 0.37804878 -0.37804878 -0.00000000 1.0 0.36585366 -0.36585366 -0.00000000 1.0 0.35365854 -0.35365854 -0.00000000 1.0 0.34146341 -0.34146341 -0.00000000 1.0 0.32926829 -0.32926829 -0.00000000 1.0 0.31707317 -0.31707317 -0.00000000 1.0 0.30487805 -0.30487805 -0.00000000 1.0 0.29268293 -0.29268293 -0.00000000 1.0 0.28048780 -0.28048780 -0.00000000 1.0 0.26829268 -0.26829268 -0.00000000 1.0 0.25609756 -0.25609756 -0.00000000 1.0 0.24390244 -0.24390244 -0.00000000 1.0 0.23170732 -0.23170732 -0.00000000 1.0 0.21951220 -0.21951220 -0.00000000 1.0 0.20731707 -0.20731707 -0.00000000 1.0 0.19512195 -0.19512195 -0.00000000 1.0 0.18292683 -0.18292683 -0.00000000 1.0 0.17073171 -0.17073171 -0.00000000 1.0 0.15853659 -0.15853659 -0.00000000 1.0 0.14634146 -0.14634146 -0.00000000 1.0 0.13414634 -0.13414634 -0.00000000 1.0 0.12195122 -0.12195122 -0.00000000 1.0 0.10975610 -0.10975610 -0.00000000 1.0 0.09756098 -0.09756098 -0.00000000 1.0 0.08536585 -0.08536585 -0.00000000 1.0 0.07317073 -0.07317073 0.00000000 1.0 0.06097561 -0.06097561 -0.00000000 1.0 0.04878049 -0.04878049 0.00000000 1.0 0.03658537 -0.03658537 -0.00000000 1.0 0.02439024 -0.02439024 0.00000000 1.0 0.01219512 -0.01219512 -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 -0.48809524 -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 0.01612903 1.0 0.00000000 0.00000000 0.03225806 1.0 0.00000000 0.00000000 0.04838710 1.0 0.00000000 0.00000000 0.06451613 1.0 0.00000000 0.00000000 0.08064516 1.0 0.00000000 0.00000000 0.09677419 1.0 0.00000000 0.00000000 0.11290323 1.0 0.00000000 0.00000000 0.12903226 1.0 0.00000000 0.00000000 0.14516129 1.0 0.00000000 0.00000000 0.16129032 1.0 0.00000000 0.00000000 0.17741935 1.0 0.00000000 0.00000000 0.19354839 1.0 0.00000000 0.00000000 0.20967742 1.0 0.00000000 0.00000000 0.22580645 1.0 0.00000000 0.00000000 0.24193548 1.0 0.00000000 0.00000000 0.25806452 1.0 0.00000000 0.00000000 0.27419355 1.0 0.00000000 0.00000000 0.29032258 1.0 0.00000000 0.00000000 0.30645161 1.0 0.00000000 0.00000000 0.32258065 1.0 0.00000000 0.00000000 0.33870968 1.0 0.00000000 0.00000000 0.35483871 1.0 0.00000000 0.00000000 0.37096774 1.0 0.00000000 0.00000000 0.38709677 1.0 0.00000000 0.00000000 0.40322581 1.0 0.00000000 0.00000000 0.41935484 1.0 0.00000000 0.00000000 0.43548387 1.0 0.00000000 0.00000000 0.45161290 1.0 0.00000000 0.00000000 0.46774194 1.0 0.00000000 0.00000000 0.48387097 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 -0.50000000 0.50000000 1.0 0.00000000 -0.48484848 0.48484848 1.0 0.00000000 -0.46969697 0.46969697 1.0 0.00000000 -0.45454545 0.45454545 1.0 0.00000000 -0.43939394 0.43939394 1.0 0.00000000 -0.42424242 0.42424242 1.0 0.00000000 -0.40909091 0.40909091 1.0 0.00000000 -0.39393939 0.39393939 1.0 0.00000000 -0.37878788 0.37878788 1.0 0.00000000 -0.36363636 0.36363636 1.0 0.00000000 -0.34848485 0.34848485 1.0 0.00000000 -0.33333333 0.33333333 1.0 0.00000000 -0.31818182 0.31818182 1.0 0.00000000 -0.30303030 0.30303030 1.0 0.00000000 -0.28787879 0.28787879 1.0 0.00000000 -0.27272727 0.27272727 1.0 0.00000000 -0.25757576 0.25757576 1.0 0.00000000 -0.24242424 0.24242424 1.0 0.00000000 -0.22727273 0.22727273 1.0 0.00000000 -0.21212121 0.21212121 1.0 0.00000000 -0.19696970 0.19696970 1.0 0.00000000 -0.18181818 0.18181818 1.0 0.00000000 -0.16666667 0.16666667 1.0 0.00000000 -0.15151515 0.15151515 1.0 0.00000000 -0.13636364 0.13636364 1.0 0.00000000 -0.12121212 0.12121212 1.0 0.00000000 -0.10606061 0.10606061 1.0 0.00000000 -0.09090909 0.09090909 1.0 0.00000000 -0.07575758 0.07575758 1.0 0.00000000 -0.06060606 0.06060606 1.0 0.00000000 -0.04545455 0.04545455 1.0 0.00000000 -0.03030303 0.03030303 1.0 0.00000000 -0.01515152 0.01515152 1.0 0.00000000 0.00000000 0.00000000 1.0