! Pwscf input file created with ciftopw.py ! Compound: Cu(IO3)2 &control calculation = 'bands' prefix = 'CuxIO3x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.6583517352592185 celldm(2) = 1.0896188206567039 celldm(3) = 1.8136952208774046 celldm(4) = 0.1014035698998647 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 18 ntyp = 3 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 I 126.9045 I.rel-pbe-n-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 232 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 0.00000000 0.50000000 1.0 0.00000000 0.01757104 0.50296579 1.0 0.00000000 0.03514208 0.50593158 1.0 0.00000000 0.05271312 0.50889737 1.0 0.00000000 0.07028415 0.51186316 1.0 0.00000000 0.08785519 0.51482895 1.0 0.00000000 0.10542623 0.51779474 1.0 0.00000000 0.12299727 0.52076053 1.0 0.00000000 0.14056831 0.52372632 1.0 0.00000000 0.15813935 0.52669211 1.0 0.00000000 0.17571038 0.52965790 1.0 0.00000000 0.19328142 0.53262369 1.0 0.00000000 0.21085246 0.53558948 1.0 0.00000000 0.22842350 0.53855527 1.0 0.00000000 0.24599454 0.54152106 1.0 0.00000000 0.26356558 0.54448685 1.0 0.00000000 0.28113661 0.54745264 1.0 0.00000000 0.29870765 0.55041843 1.0 0.00000000 0.31627869 0.55338422 1.0 0.00000000 0.33384973 0.55635001 1.0 0.00000000 0.35142077 0.55931580 1.0 0.00000000 0.36899181 0.56228159 1.0 0.00000000 0.38656284 0.56524738 1.0 0.00000000 0.40413388 0.56821317 1.0 0.00000000 0.42170492 0.57117896 1.0 0.00000000 0.43927596 0.57414475 1.0 0.00000000 0.45684700 0.57711054 1.0 0.00000000 0.47441804 0.58007633 1.0 0.00000000 0.47441804 0.58007633 1.0 0.00000000 0.48081353 0.56005725 1.0 0.00000000 0.48720902 0.54003816 1.0 0.00000000 0.49360451 0.52001908 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.01612903 0.50000000 0.50000000 1.0 0.03225806 0.50000000 0.50000000 1.0 0.04838710 0.50000000 0.50000000 1.0 0.06451613 0.50000000 0.50000000 1.0 0.08064516 0.50000000 0.50000000 1.0 0.09677419 0.50000000 0.50000000 1.0 0.11290323 0.50000000 0.50000000 1.0 0.12903226 0.50000000 0.50000000 1.0 0.14516129 0.50000000 0.50000000 1.0 0.16129032 0.50000000 0.50000000 1.0 0.17741935 0.50000000 0.50000000 1.0 0.19354839 0.50000000 0.50000000 1.0 0.20967742 0.50000000 0.50000000 1.0 0.22580645 0.50000000 0.50000000 1.0 0.24193548 0.50000000 0.50000000 1.0 0.25806452 0.50000000 0.50000000 1.0 0.27419355 0.50000000 0.50000000 1.0 0.29032258 0.50000000 0.50000000 1.0 0.30645161 0.50000000 0.50000000 1.0 0.32258065 0.50000000 0.50000000 1.0 0.33870968 0.50000000 0.50000000 1.0 0.35483871 0.50000000 0.50000000 1.0 0.37096774 0.50000000 0.50000000 1.0 0.38709677 0.50000000 0.50000000 1.0 0.40322581 0.50000000 0.50000000 1.0 0.41935484 0.50000000 0.50000000 1.0 0.43548387 0.50000000 0.50000000 1.0 0.45161290 0.50000000 0.50000000 1.0 0.46774194 0.50000000 0.50000000 1.0 0.48387097 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50639549 0.47998092 1.0 0.50000000 0.51279098 0.45996184 1.0 0.50000000 0.51918647 0.43994275 1.0 0.50000000 0.52558196 0.41992367 1.0 0.50000000 0.52558196 0.41992367 1.0 0.50000000 0.52387650 0.39192876 1.0 0.50000000 0.52217104 0.36393385 1.0 0.50000000 0.52046557 0.33593894 1.0 0.50000000 0.51876011 0.30794403 1.0 0.50000000 0.51705464 0.27994911 1.0 0.50000000 0.51534918 0.25195420 1.0 0.50000000 0.51364371 0.22395929 1.0 0.50000000 0.51193825 0.19596438 1.0 0.50000000 0.51023279 0.16796947 1.0 0.50000000 0.50852732 0.13997456 1.0 0.50000000 0.50682186 0.11197965 1.0 0.50000000 0.50511639 0.08398473 1.0 0.50000000 0.50341093 0.05598982 1.0 0.50000000 0.50170546 0.02799491 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.48387097 0.50000000 0.00000000 1.0 0.46774194 0.50000000 0.00000000 1.0 0.45161290 0.50000000 0.00000000 1.0 0.43548387 0.50000000 0.00000000 1.0 0.41935484 0.50000000 0.00000000 1.0 0.40322581 0.50000000 0.00000000 1.0 0.38709677 0.50000000 0.00000000 1.0 0.37096774 0.50000000 0.00000000 1.0 0.35483871 0.50000000 0.00000000 1.0 0.33870968 0.50000000 0.00000000 1.0 0.32258065 0.50000000 0.00000000 1.0 0.30645161 0.50000000 0.00000000 1.0 0.29032258 0.50000000 0.00000000 1.0 0.27419355 0.50000000 0.00000000 1.0 0.25806452 0.50000000 0.00000000 1.0 0.24193548 0.50000000 0.00000000 1.0 0.22580645 0.50000000 0.00000000 1.0 0.20967742 0.50000000 0.00000000 1.0 0.19354839 0.50000000 0.00000000 1.0 0.17741935 0.50000000 0.00000000 1.0 0.16129032 0.50000000 0.00000000 1.0 0.14516129 0.50000000 0.00000000 1.0 0.12903226 0.50000000 0.00000000 1.0 0.11290323 0.50000000 0.00000000 1.0 0.09677419 0.50000000 0.00000000 1.0 0.08064516 0.50000000 0.00000000 1.0 0.06451613 0.50000000 0.00000000 1.0 0.04838710 0.50000000 0.00000000 1.0 0.03225806 0.50000000 0.00000000 1.0 0.01612903 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50170546 0.02799491 1.0 0.00000000 0.50341093 0.05598982 1.0 0.00000000 0.50511639 0.08398473 1.0 0.00000000 0.50682186 0.11197965 1.0 0.00000000 0.50852732 0.13997456 1.0 0.00000000 0.51023279 0.16796947 1.0 0.00000000 0.51193825 0.19596438 1.0 0.00000000 0.51364371 0.22395929 1.0 0.00000000 0.51534918 0.25195420 1.0 0.00000000 0.51705464 0.27994911 1.0 0.00000000 0.51876011 0.30794403 1.0 0.00000000 0.52046557 0.33593894 1.0 0.00000000 0.52217104 0.36393385 1.0 0.00000000 0.52387650 0.39192876 1.0 0.00000000 0.52558196 0.41992367 1.0 0.50000000 0.47441804 0.58007633 1.0 0.50000000 0.45684700 0.57711054 1.0 0.50000000 0.43927596 0.57414475 1.0 0.50000000 0.42170492 0.57117896 1.0 0.50000000 0.40413388 0.56821317 1.0 0.50000000 0.38656284 0.56524738 1.0 0.50000000 0.36899181 0.56228159 1.0 0.50000000 0.35142077 0.55931580 1.0 0.50000000 0.33384973 0.55635001 1.0 0.50000000 0.31627869 0.55338422 1.0 0.50000000 0.29870765 0.55041843 1.0 0.50000000 0.28113661 0.54745264 1.0 0.50000000 0.26356558 0.54448685 1.0 0.50000000 0.24599454 0.54152106 1.0 0.50000000 0.22842350 0.53855527 1.0 0.50000000 0.21085246 0.53558948 1.0 0.50000000 0.19328142 0.53262369 1.0 0.50000000 0.17571038 0.52965790 1.0 0.50000000 0.15813935 0.52669211 1.0 0.50000000 0.14056831 0.52372632 1.0 0.50000000 0.12299727 0.52076053 1.0 0.50000000 0.10542623 0.51779474 1.0 0.50000000 0.08785519 0.51482895 1.0 0.50000000 0.07028415 0.51186316 1.0 0.50000000 0.05271312 0.50889737 1.0 0.50000000 0.03514208 0.50593158 1.0 0.50000000 0.01757104 0.50296579 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.47222222 1.0 0.50000000 0.00000000 0.44444444 1.0 0.50000000 0.00000000 0.41666667 1.0 0.50000000 0.00000000 0.38888889 1.0 0.50000000 0.00000000 0.36111111 1.0 0.50000000 0.00000000 0.33333333 1.0 0.50000000 0.00000000 0.30555556 1.0 0.50000000 0.00000000 0.27777778 1.0 0.50000000 0.00000000 0.25000000 1.0 0.50000000 0.00000000 0.22222222 1.0 0.50000000 0.00000000 0.19444444 1.0 0.50000000 0.00000000 0.16666667 1.0 0.50000000 0.00000000 0.13888889 1.0 0.50000000 0.00000000 0.11111111 1.0 0.50000000 0.00000000 0.08333333 1.0 0.50000000 0.00000000 0.05555556 1.0 0.50000000 0.00000000 0.02777778 1.0 0.50000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01612903 0.00000000 0.50000000 1.0 0.03225806 0.00000000 0.50000000 1.0 0.04838710 0.00000000 0.50000000 1.0 0.06451613 0.00000000 0.50000000 1.0 0.08064516 0.00000000 0.50000000 1.0 0.09677419 0.00000000 0.50000000 1.0 0.11290323 0.00000000 0.50000000 1.0 0.12903226 0.00000000 0.50000000 1.0 0.14516129 0.00000000 0.50000000 1.0 0.16129032 0.00000000 0.50000000 1.0 0.17741935 0.00000000 0.50000000 1.0 0.19354839 0.00000000 0.50000000 1.0 0.20967742 0.00000000 0.50000000 1.0 0.22580645 0.00000000 0.50000000 1.0 0.24193548 0.00000000 0.50000000 1.0 0.25806452 0.00000000 0.50000000 1.0 0.27419355 0.00000000 0.50000000 1.0 0.29032258 0.00000000 0.50000000 1.0 0.30645161 0.00000000 0.50000000 1.0 0.32258065 0.00000000 0.50000000 1.0 0.33870968 0.00000000 0.50000000 1.0 0.35483871 0.00000000 0.50000000 1.0 0.37096774 0.00000000 0.50000000 1.0 0.38709677 0.00000000 0.50000000 1.0 0.40322581 0.00000000 0.50000000 1.0 0.41935484 0.00000000 0.50000000 1.0 0.43548387 0.00000000 0.50000000 1.0 0.45161290 0.00000000 0.50000000 1.0 0.46774194 0.00000000 0.50000000 1.0 0.48387097 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0