! Pwscf input file created with ciftopw.py ! Compound: Zr3O &control calculation = 'bands' prefix = 'Zr3O' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.5841533324855863 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.5783241507750205 celldm(5) = 0.5783241507750205 celldm(6) = 0.5783241507750205 nat = 8 ntyp = 2 ecutwfc = 50.00000000 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 Zr 91.2240 Zr.rel-pbe-n-nc.UPF O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 246 0.00000000 0.00000000 0.00000000 1.0 0.01470588 -0.00000000 0.00000000 1.0 0.02941176 -0.00000000 0.00000000 1.0 0.04411765 0.00000000 0.00000000 1.0 0.05882353 -0.00000000 0.00000000 1.0 0.07352941 0.00000000 0.00000000 1.0 0.08823529 0.00000000 0.00000000 1.0 0.10294118 -0.00000000 0.00000000 1.0 0.11764706 -0.00000000 0.00000000 1.0 0.13235294 0.00000000 0.00000000 1.0 0.14705882 0.00000000 0.00000000 1.0 0.16176471 0.00000000 0.00000000 1.0 0.17647059 0.00000000 0.00000000 1.0 0.19117647 0.00000000 0.00000000 1.0 0.20588235 -0.00000000 0.00000000 1.0 0.22058824 0.00000000 0.00000000 1.0 0.23529412 -0.00000000 0.00000000 1.0 0.25000000 0.00000000 0.00000000 1.0 0.26470588 0.00000000 0.00000000 1.0 0.27941176 0.00000000 0.00000000 1.0 0.29411765 0.00000000 0.00000000 1.0 0.30882353 -0.00000000 0.00000000 1.0 0.32352941 0.00000000 0.00000000 1.0 0.33823529 0.00000000 0.00000000 1.0 0.35294118 0.00000000 0.00000000 1.0 0.36764706 0.00000000 0.00000000 1.0 0.38235294 0.00000000 0.00000000 1.0 0.39705882 0.00000000 0.00000000 1.0 0.41176471 -0.00000000 0.00000000 1.0 0.42647059 0.00000000 0.00000000 1.0 0.44117647 0.00000000 0.00000000 1.0 0.45588235 0.00000000 0.00000000 1.0 0.47058824 -0.00000000 0.00000000 1.0 0.48529412 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00891697 -0.00891697 1.0 0.50000000 0.01783394 -0.01783394 1.0 0.50000000 0.02675091 -0.02675091 1.0 0.50000000 0.03566788 -0.03566788 1.0 0.50000000 0.04458485 -0.04458485 1.0 0.50000000 0.05350182 -0.05350182 1.0 0.50000000 0.06241879 -0.06241879 1.0 0.50000000 0.07133576 -0.07133576 1.0 0.50000000 0.08025273 -0.08025273 1.0 0.50000000 0.08916970 -0.08916970 1.0 0.50000000 0.09808668 -0.09808668 1.0 0.50000000 0.10700365 -0.10700365 1.0 0.50000000 0.11592062 -0.11592062 1.0 0.50000000 0.12483759 -0.12483759 1.0 0.50000000 0.13375456 -0.13375456 1.0 0.50000000 0.14267153 -0.14267153 1.0 0.50000000 0.15158850 -0.15158850 1.0 0.50000000 0.16050547 -0.16050547 1.0 0.50000000 0.16942244 -0.16942244 1.0 0.50000000 0.17833941 -0.17833941 1.0 0.50000000 0.18725638 -0.18725638 1.0 0.50000000 0.19617335 -0.19617335 1.0 0.50000000 0.20509032 -0.20509032 1.0 0.50000000 0.21400729 -0.21400729 1.0 0.50000000 0.22292426 -0.22292426 1.0 0.50000000 0.23184123 -0.23184123 1.0 0.76815877 0.50000000 0.23184123 1.0 0.75922014 0.50000000 0.24077986 1.0 0.75028152 0.50000000 0.24971848 1.0 0.74134289 0.50000000 0.25865711 1.0 0.73240427 0.50000000 0.26759573 1.0 0.72346564 0.50000000 0.27653436 1.0 0.71452701 0.50000000 0.28547299 1.0 0.70558839 0.50000000 0.29441161 1.0 0.69664976 0.50000000 0.30335024 1.0 0.68771114 0.50000000 0.31228886 1.0 0.67877251 0.50000000 0.32122749 1.0 0.66983389 0.50000000 0.33016611 1.0 0.66089526 0.50000000 0.33910474 1.0 0.65195663 0.50000000 0.34804337 1.0 0.64301801 0.50000000 0.35698199 1.0 0.63407938 0.50000000 0.36592062 1.0 0.62514076 0.50000000 0.37485924 1.0 0.61620213 0.50000000 0.38379787 1.0 0.60726351 0.50000000 0.39273649 1.0 0.59832488 0.50000000 0.40167512 1.0 0.58938626 0.50000000 0.41061374 1.0 0.58044763 0.50000000 0.41955237 1.0 0.57150900 0.50000000 0.42849100 1.0 0.56257038 0.50000000 0.43742962 1.0 0.55363175 0.50000000 0.44636825 1.0 0.54469313 0.50000000 0.45530687 1.0 0.53575450 0.50000000 0.46424550 1.0 0.52681588 0.50000000 0.47318412 1.0 0.51787725 0.50000000 0.48212275 1.0 0.50893863 0.50000000 0.49106137 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.48387097 0.48387097 0.48387097 1.0 0.46774194 0.46774194 0.46774194 1.0 0.45161290 0.45161290 0.45161290 1.0 0.43548387 0.43548387 0.43548387 1.0 0.41935484 0.41935484 0.41935484 1.0 0.40322581 0.40322581 0.40322581 1.0 0.38709677 0.38709677 0.38709677 1.0 0.37096774 0.37096774 0.37096774 1.0 0.35483871 0.35483871 0.35483871 1.0 0.33870968 0.33870968 0.33870968 1.0 0.32258065 0.32258065 0.32258065 1.0 0.30645161 0.30645161 0.30645161 1.0 0.29032258 0.29032258 0.29032258 1.0 0.27419355 0.27419355 0.27419355 1.0 0.25806452 0.25806452 0.25806452 1.0 0.24193548 0.24193548 0.24193548 1.0 0.22580645 0.22580645 0.22580645 1.0 0.20967742 0.20967742 0.20967742 1.0 0.19354839 0.19354839 0.19354839 1.0 0.17741935 0.17741935 0.17741935 1.0 0.16129032 0.16129032 0.16129032 1.0 0.14516129 0.14516129 0.14516129 1.0 0.12903226 0.12903226 0.12903226 1.0 0.11290323 0.11290323 0.11290323 1.0 0.09677419 0.09677419 0.09677419 1.0 0.08064516 0.08064516 0.08064516 1.0 0.06451613 0.06451613 0.06451613 1.0 0.04838710 0.04838710 0.04838710 1.0 0.03225806 0.03225806 0.03225806 1.0 0.01612903 0.01612903 0.01612903 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00892489 0.00000000 -0.00892489 1.0 0.01784979 0.00000000 -0.01784979 1.0 0.02677468 0.00000000 -0.02677468 1.0 0.03569957 0.00000000 -0.03569957 1.0 0.04462447 0.00000000 -0.04462447 1.0 0.05354936 0.00000000 -0.05354936 1.0 0.06247425 0.00000000 -0.06247425 1.0 0.07139914 0.00000000 -0.07139914 1.0 0.08032404 0.00000000 -0.08032404 1.0 0.08924893 0.00000000 -0.08924893 1.0 0.09817382 -0.00000000 -0.09817382 1.0 0.10709872 0.00000000 -0.10709872 1.0 0.11602361 0.00000000 -0.11602361 1.0 0.12494850 0.00000000 -0.12494850 1.0 0.13387340 0.00000000 -0.13387340 1.0 0.14279829 0.00000000 -0.14279829 1.0 0.15172318 0.00000000 -0.15172318 1.0 0.16064808 0.00000000 -0.16064808 1.0 0.16957297 0.00000000 -0.16957297 1.0 0.17849786 0.00000000 -0.17849786 1.0 0.18742275 0.00000000 -0.18742275 1.0 0.19634765 -0.00000000 -0.19634765 1.0 0.20527254 0.00000000 -0.20527254 1.0 0.21419743 0.00000000 -0.21419743 1.0 0.22312233 -0.00000000 -0.22312233 1.0 0.23204722 0.00000000 -0.23204722 1.0 0.24097211 0.00000000 -0.24097211 1.0 0.24989701 0.00000000 -0.24989701 1.0 0.25882190 0.00000000 -0.25882190 1.0 0.26774679 0.00000000 -0.26774679 1.0 0.27667169 -0.00000000 -0.27667169 1.0 0.28559658 0.00000000 -0.28559658 1.0 0.29452147 0.00000000 -0.29452147 1.0 0.30344636 0.00000000 -0.30344636 1.0 0.31237126 0.00000000 -0.31237126 1.0 0.32129615 0.00000000 -0.32129615 1.0 0.33022104 0.00000000 -0.33022104 1.0 0.33914594 0.00000000 -0.33914594 1.0 0.34807083 0.00000000 -0.34807083 1.0 0.35699572 0.00000000 -0.35699572 1.0 0.36592062 0.00000000 -0.36592062 1.0 0.63407938 0.36592062 0.00000000 1.0 0.62514076 0.37485924 0.00000000 1.0 0.61620213 0.38379787 0.00000000 1.0 0.60726351 0.39273649 0.00000000 1.0 0.59832488 0.40167512 0.00000000 1.0 0.58938626 0.41061374 0.00000000 1.0 0.58044763 0.41955237 0.00000000 1.0 0.57150900 0.42849100 0.00000000 1.0 0.56257038 0.43742962 0.00000000 1.0 0.55363175 0.44636825 0.00000000 1.0 0.54469313 0.45530687 0.00000000 1.0 0.53575450 0.46424550 0.00000000 1.0 0.52681588 0.47318412 0.00000000 1.0 0.51787725 0.48212275 0.00000000 1.0 0.50893863 0.49106137 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.51117328 0.51117328 0.01932010 1.0 0.52234656 0.52234656 0.03864021 1.0 0.53351985 0.53351985 0.05796031 1.0 0.54469313 0.54469313 0.07728041 1.0 0.55586641 0.55586641 0.09660051 1.0 0.56703969 0.56703969 0.11592062 1.0 0.57821297 0.57821297 0.13524072 1.0 0.58938626 0.58938626 0.15456082 1.0 0.60055954 0.60055954 0.17388092 1.0 0.61173282 0.61173282 0.19320103 1.0 0.62290610 0.62290610 0.21252113 1.0 0.63407938 0.63407938 0.23184123 1.0 0.63407938 0.63407938 0.23184123 1.0 0.62892248 0.62892248 0.24215503 1.0 0.62376559 0.62376559 0.25246883 1.0 0.61860869 0.61860869 0.26278263 1.0 0.61345179 0.61345179 0.27309643 1.0 0.60829489 0.60829489 0.28341023 1.0 0.60313799 0.60313799 0.29372402 1.0 0.59798109 0.59798109 0.30403782 1.0 0.59282419 0.59282419 0.31435162 1.0 0.58766729 0.58766729 0.32466542 1.0 0.58251039 0.58251039 0.33497922 1.0 0.57735349 0.57735349 0.34529302 1.0 0.57219659 0.57219659 0.35560682 1.0 0.56703969 0.56703969 0.36592062 1.0 0.56188279 0.56188279 0.37623441 1.0 0.55672589 0.55672589 0.38654821 1.0 0.55156899 0.55156899 0.39686201 1.0 0.54641209 0.54641209 0.40717581 1.0 0.54125520 0.54125520 0.41748961 1.0 0.53609830 0.53609830 0.42780341 1.0 0.53094140 0.53094140 0.43811721 1.0 0.52578450 0.52578450 0.44843101 1.0 0.52062760 0.52062760 0.45874480 1.0 0.51547070 0.51547070 0.46905860 1.0 0.51031380 0.51031380 0.47937240 1.0 0.50515690 0.50515690 0.48968620 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.51218903 0.01663276 0.01663276 1.0 0.52437807 0.03326551 0.03326551 1.0 0.53656710 0.04989827 0.04989827 1.0 0.54875614 0.06653102 0.06653102 1.0 0.56094517 0.08316378 0.08316378 1.0 0.57313421 0.09979653 0.09979653 1.0 0.58532324 0.11642929 0.11642929 1.0 0.59751228 0.13306204 0.13306204 1.0 0.60970131 0.14969480 0.14969480 1.0 0.62189035 0.16632755 0.16632755 1.0 0.63407938 0.18296031 0.18296031 1.0 0.64626842 0.19959306 0.19959306 1.0 0.65845745 0.21622582 0.21622582 1.0 0.67064649 0.23285857 0.23285857 1.0 0.68283552 0.24949133 0.24949133 1.0 0.69502456 0.26612408 0.26612408 1.0 0.70721359 0.28275684 0.28275684 1.0 0.71940263 0.29938960 0.29938960 1.0 0.73159166 0.31602235 0.31602235 1.0 0.74378070 0.33265511 0.33265511 1.0 0.75596973 0.34928786 0.34928786 1.0 0.76815877 0.36592062 0.36592062 1.0