! Pwscf input file created with ciftopw.py ! Compound: LiVCuO4 &control calculation = 'bands' prefix = 'LiVCuO4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.2248936723868233 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.5472710716397452 celldm(5) = -0.5243032292483966 celldm(6) = 0.0715743008881419 nat = 14 ntyp = 4 ecutwfc = 103.00000000 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 Li 6.9410 Li.rel-pbe-s-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 332 0.00000000 0.00000000 0.00000000 1.0 -0.00889056 0.00889056 0.00889056 1.0 -0.01778112 0.01778112 0.01778112 1.0 -0.02667168 0.02667168 0.02667168 1.0 -0.03556224 0.03556224 0.03556224 1.0 -0.04445280 0.04445280 0.04445280 1.0 -0.05334336 0.05334336 0.05334336 1.0 -0.06223392 0.06223392 0.06223392 1.0 -0.07112448 0.07112448 0.07112448 1.0 -0.08001504 0.08001504 0.08001504 1.0 -0.08890560 0.08890560 0.08890560 1.0 -0.09779616 0.09779616 0.09779616 1.0 -0.10668672 0.10668672 0.10668672 1.0 -0.11557727 0.11557727 0.11557727 1.0 -0.12446783 0.12446783 0.12446783 1.0 -0.13335839 0.13335839 0.13335839 1.0 -0.14224895 0.14224895 0.14224895 1.0 -0.15113951 0.15113951 0.15113951 1.0 -0.16003007 0.16003007 0.16003007 1.0 -0.16892063 0.16892063 0.16892063 1.0 -0.17781119 0.17781119 0.17781119 1.0 -0.18670175 0.18670175 0.18670175 1.0 -0.19559231 0.19559231 0.19559231 1.0 -0.20448287 0.20448287 0.20448287 1.0 -0.21337343 0.21337343 0.21337343 1.0 -0.22226399 0.22226399 0.22226399 1.0 -0.23115455 0.23115455 0.23115455 1.0 -0.24004511 0.24004511 0.24004511 1.0 -0.24893567 0.24893567 0.24893567 1.0 -0.25782623 0.25782623 0.25782623 1.0 -0.26671679 0.26671679 0.26671679 1.0 -0.27560735 0.27560735 0.27560735 1.0 -0.28449791 0.28449791 0.28449791 1.0 -0.29338847 0.29338847 0.29338847 1.0 -0.30227903 0.30227903 0.30227903 1.0 -0.31116959 0.31116959 0.31116959 1.0 -0.32006015 0.32006015 0.32006015 1.0 -0.32895071 0.32895071 0.32895071 1.0 -0.33784126 0.33784126 0.33784126 1.0 -0.34673182 0.34673182 0.34673182 1.0 -0.35562238 0.35562238 0.35562238 1.0 -0.35562238 0.35562238 0.35562238 1.0 -0.34693368 0.34693368 0.36431108 1.0 -0.33824499 0.33824499 0.37299978 1.0 -0.32955629 0.32955629 0.38168848 1.0 -0.32086759 0.32086759 0.39037718 1.0 -0.31217889 0.31217889 0.39906588 1.0 -0.30349019 0.30349019 0.40775458 1.0 -0.29480149 0.29480149 0.41644328 1.0 -0.28611279 0.28611279 0.42513197 1.0 -0.27742409 0.27742409 0.43382067 1.0 -0.26873540 0.26873540 0.44250937 1.0 -0.26004670 0.26004670 0.45119807 1.0 -0.25135800 0.25135800 0.45988677 1.0 -0.24266930 0.24266930 0.46857547 1.0 -0.23398060 0.23398060 0.47726417 1.0 -0.22529190 0.22529190 0.48595287 1.0 -0.21660320 0.21660320 0.49464157 1.0 -0.21660320 0.21660320 0.49464157 1.0 -0.20386184 0.20386184 0.49495677 1.0 -0.19112047 0.19112047 0.49527197 1.0 -0.17837911 0.17837911 0.49558717 1.0 -0.16563774 0.16563774 0.49590237 1.0 -0.15289638 0.15289638 0.49621758 1.0 -0.14015501 0.14015501 0.49653278 1.0 -0.12741365 0.12741365 0.49684798 1.0 -0.11467228 0.11467228 0.49716318 1.0 -0.10193092 0.10193092 0.49747838 1.0 -0.08918955 0.08918955 0.49779359 1.0 -0.07644819 0.07644819 0.49810879 1.0 -0.06370682 0.06370682 0.49842399 1.0 -0.05096546 0.05096546 0.49873919 1.0 -0.03822409 0.03822409 0.49905439 1.0 -0.02548273 0.02548273 0.49936960 1.0 -0.01274136 0.01274136 0.49968480 1.0 -0.00000000 -0.00000000 0.50000000 1.0 -0.00000000 -0.00000000 0.50000000 1.0 0.01315789 0.01315789 0.48684211 1.0 0.02631579 0.02631579 0.47368421 1.0 0.03947368 0.03947368 0.46052632 1.0 0.05263158 0.05263158 0.44736842 1.0 0.06578947 0.06578947 0.43421053 1.0 0.07894737 0.07894737 0.42105263 1.0 0.09210526 0.09210526 0.40789474 1.0 0.10526316 0.10526316 0.39473684 1.0 0.11842105 0.11842105 0.38157895 1.0 0.13157895 0.13157895 0.36842105 1.0 0.14473684 0.14473684 0.35526316 1.0 0.15789474 0.15789474 0.34210526 1.0 0.17105263 0.17105263 0.32894737 1.0 0.18421053 0.18421053 0.31578947 1.0 0.19736842 0.19736842 0.30263158 1.0 0.21052632 0.21052632 0.28947368 1.0 0.22368421 0.22368421 0.27631579 1.0 0.23684211 0.23684211 0.26315789 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.24107143 0.25892857 0.24107143 1.0 0.23214286 0.26785714 0.23214286 1.0 0.22321429 0.27678571 0.22321429 1.0 0.21428571 0.28571429 0.21428571 1.0 0.20535714 0.29464286 0.20535714 1.0 0.19642857 0.30357143 0.19642857 1.0 0.18750000 0.31250000 0.18750000 1.0 0.17857143 0.32142857 0.17857143 1.0 0.16964286 0.33035714 0.16964286 1.0 0.16071429 0.33928571 0.16071429 1.0 0.15178571 0.34821429 0.15178571 1.0 0.14285714 0.35714286 0.14285714 1.0 0.13392857 0.36607143 0.13392857 1.0 0.12500000 0.37500000 0.12500000 1.0 0.11607143 0.38392857 0.11607143 1.0 0.10714286 0.39285714 0.10714286 1.0 0.09821429 0.40178571 0.09821429 1.0 0.08928571 0.41071429 0.08928571 1.0 0.08035714 0.41964286 0.08035714 1.0 0.07142857 0.42857143 0.07142857 1.0 0.06250000 0.43750000 0.06250000 1.0 0.05357143 0.44642857 0.05357143 1.0 0.04464286 0.45535714 0.04464286 1.0 0.03571429 0.46428571 0.03571429 1.0 0.02678571 0.47321429 0.02678571 1.0 0.01785714 0.48214286 0.01785714 1.0 0.00892857 0.49107143 0.00892857 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.01616465 0.50656262 -0.01616465 1.0 0.03232931 0.51312524 -0.03232931 1.0 0.04849396 0.51968786 -0.04849396 1.0 0.06465862 0.52625048 -0.06465862 1.0 0.08082327 0.53281309 -0.08082327 1.0 0.09698792 0.53937571 -0.09698792 1.0 0.11315258 0.54593833 -0.11315258 1.0 0.12931723 0.55250095 -0.12931723 1.0 0.14548188 0.55906357 -0.14548188 1.0 0.16164654 0.56562619 -0.16164654 1.0 0.17781119 0.57218881 -0.17781119 1.0 0.19397585 0.57875143 -0.19397585 1.0 0.21014050 0.58531405 -0.21014050 1.0 0.22630515 0.59187666 -0.22630515 1.0 0.24246981 0.59843928 -0.24246981 1.0 0.25863446 0.60500190 -0.25863446 1.0 0.27479911 0.61156452 -0.27479911 1.0 0.29096377 0.61812714 -0.29096377 1.0 0.30712842 0.62468976 -0.30712842 1.0 0.32329308 0.63125238 -0.32329308 1.0 0.33945773 0.63781500 -0.33945773 1.0 0.35562238 0.64437762 -0.35562238 1.0 0.35562238 0.64437762 -0.35562238 1.0 0.36411518 0.63588482 -0.36411518 1.0 0.37260799 0.62739201 -0.37260799 1.0 0.38110079 0.61889921 -0.38110079 1.0 0.38959359 0.61040641 -0.38959359 1.0 0.39808639 0.60191361 -0.39808639 1.0 0.40657919 0.59342081 -0.40657919 1.0 0.41507199 0.58492801 -0.41507199 1.0 0.42356479 0.57643521 -0.42356479 1.0 0.43205759 0.56794241 -0.43205759 1.0 0.44055039 0.55944961 -0.44055039 1.0 0.44904319 0.55095681 -0.44904319 1.0 0.45753600 0.54246400 -0.45753600 1.0 0.46602880 0.53397120 -0.46602880 1.0 0.47452160 0.52547840 -0.47452160 1.0 0.48301440 0.51698560 -0.48301440 1.0 0.49150720 0.50849280 -0.49150720 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.48648649 0.48648649 -0.48648649 1.0 0.47297297 0.47297297 -0.47297297 1.0 0.45945946 0.45945946 -0.45945946 1.0 0.44594595 0.44594595 -0.44594595 1.0 0.43243243 0.43243243 -0.43243243 1.0 0.41891892 0.41891892 -0.41891892 1.0 0.40540541 0.40540541 -0.40540541 1.0 0.39189189 0.39189189 -0.39189189 1.0 0.37837838 0.37837838 -0.37837838 1.0 0.36486486 0.36486486 -0.36486486 1.0 0.35135135 0.35135135 -0.35135135 1.0 0.33783784 0.33783784 -0.33783784 1.0 0.32432432 0.32432432 -0.32432432 1.0 0.31081081 0.31081081 -0.31081081 1.0 0.29729730 0.29729730 -0.29729730 1.0 0.28378378 0.28378378 -0.28378378 1.0 0.27027027 0.27027027 -0.27027027 1.0 0.25675676 0.25675676 -0.25675676 1.0 0.24324324 0.24324324 -0.24324324 1.0 0.22972973 0.22972973 -0.22972973 1.0 0.21621622 0.21621622 -0.21621622 1.0 0.20270270 0.20270270 -0.20270270 1.0 0.18918919 0.18918919 -0.18918919 1.0 0.17567568 0.17567568 -0.17567568 1.0 0.16216216 0.16216216 -0.16216216 1.0 0.14864865 0.14864865 -0.14864865 1.0 0.13513514 0.13513514 -0.13513514 1.0 0.12162162 0.12162162 -0.12162162 1.0 0.10810811 0.10810811 -0.10810811 1.0 0.09459459 0.09459459 -0.09459459 1.0 0.08108108 0.08108108 -0.08108108 1.0 0.06756757 0.06756757 -0.06756757 1.0 0.05405405 0.05405405 -0.05405405 1.0 0.04054054 0.04054054 -0.04054054 1.0 0.02702703 0.02702703 -0.02702703 1.0 0.01351351 0.01351351 -0.01351351 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00902452 -0.00902452 0.00902452 1.0 0.01804904 -0.01804904 0.01804904 1.0 0.02707356 -0.02707356 0.02707356 1.0 0.03609808 -0.03609808 0.03609808 1.0 0.04512260 -0.04512260 0.04512260 1.0 0.05414712 -0.05414712 0.05414712 1.0 0.06317164 -0.06317164 0.06317164 1.0 0.07219616 -0.07219616 0.07219616 1.0 0.08122068 -0.08122068 0.08122068 1.0 0.09024520 -0.09024520 0.09024520 1.0 0.09926973 -0.09926973 0.09926973 1.0 0.10829425 -0.10829425 0.10829425 1.0 0.11731877 -0.11731877 0.11731877 1.0 0.12634329 -0.12634329 0.12634329 1.0 0.13536781 -0.13536781 0.13536781 1.0 0.14439233 -0.14439233 0.14439233 1.0 0.15341685 -0.15341685 0.15341685 1.0 0.16244137 -0.16244137 0.16244137 1.0 0.17146589 -0.17146589 0.17146589 1.0 0.18049041 -0.18049041 0.18049041 1.0 0.18951493 -0.18951493 0.18951493 1.0 0.19853945 -0.19853945 0.19853945 1.0 0.20756397 -0.20756397 0.20756397 1.0 0.21658849 -0.21658849 0.21658849 1.0 0.22561301 -0.22561301 0.22561301 1.0 0.23463753 -0.23463753 0.23463753 1.0 0.24366205 -0.24366205 0.24366205 1.0 0.25268657 -0.25268657 0.25268657 1.0 0.26171109 -0.26171109 0.26171109 1.0 0.27073561 -0.27073561 0.27073561 1.0 0.27976013 -0.27976013 0.27976013 1.0 0.28878465 -0.28878465 0.28878465 1.0 0.29780918 -0.29780918 0.29780918 1.0 0.30683370 -0.30683370 0.30683370 1.0 0.31585822 -0.31585822 0.31585822 1.0 0.32488274 -0.32488274 0.32488274 1.0 0.33390726 -0.33390726 0.33390726 1.0 0.34293178 -0.34293178 0.34293178 1.0 0.35195630 -0.35195630 0.35195630 1.0 0.36098082 -0.36098082 0.36098082 1.0 0.36098082 -0.36098082 0.36098082 1.0 0.36729987 -0.34457260 0.34457260 1.0 0.37361893 -0.32816438 0.32816438 1.0 0.37993798 -0.31175616 0.31175616 1.0 0.38625703 -0.29534794 0.29534794 1.0 0.39257609 -0.27893972 0.27893972 1.0 0.39889514 -0.26253150 0.26253150 1.0 0.40521419 -0.24612329 0.24612329 1.0 0.41153325 -0.22971507 0.22971507 1.0 0.41785230 -0.21330685 0.21330685 1.0 0.42417136 -0.19689863 0.19689863 1.0 0.43049041 -0.18049041 0.18049041 1.0 0.43680946 -0.16408219 0.16408219 1.0 0.44312852 -0.14767397 0.14767397 1.0 0.44944757 -0.13126575 0.13126575 1.0 0.45576662 -0.11485753 0.11485753 1.0 0.46208568 -0.09844931 0.09844931 1.0 0.46840473 -0.08204110 0.08204110 1.0 0.47472379 -0.06563288 0.06563288 1.0 0.48104284 -0.04922466 0.04922466 1.0 0.48736189 -0.03281644 0.03281644 1.0 0.49368095 -0.01640822 0.01640822 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.49107143 0.00892857 0.00892857 1.0 0.48214286 0.01785714 0.01785714 1.0 0.47321429 0.02678571 0.02678571 1.0 0.46428571 0.03571429 0.03571429 1.0 0.45535714 0.04464286 0.04464286 1.0 0.44642857 0.05357143 0.05357143 1.0 0.43750000 0.06250000 0.06250000 1.0 0.42857143 0.07142857 0.07142857 1.0 0.41964286 0.08035714 0.08035714 1.0 0.41071429 0.08928571 0.08928571 1.0 0.40178571 0.09821429 0.09821429 1.0 0.39285714 0.10714286 0.10714286 1.0 0.38392857 0.11607143 0.11607143 1.0 0.37500000 0.12500000 0.12500000 1.0 0.36607143 0.13392857 0.13392857 1.0 0.35714286 0.14285714 0.14285714 1.0 0.34821429 0.15178571 0.15178571 1.0 0.33928571 0.16071429 0.16071429 1.0 0.33035714 0.16964286 0.16964286 1.0 0.32142857 0.17857143 0.17857143 1.0 0.31250000 0.18750000 0.18750000 1.0 0.30357143 0.19642857 0.19642857 1.0 0.29464286 0.20535714 0.20535714 1.0 0.28571429 0.21428571 0.21428571 1.0 0.27678571 0.22321429 0.22321429 1.0 0.26785714 0.23214286 0.23214286 1.0 0.25892857 0.24107143 0.24107143 1.0 0.25000000 0.25000000 0.25000000 1.0 0.21660320 -0.21660320 0.50535843 1.0 0.22509600 -0.22509600 0.49686563 1.0 0.23358880 -0.23358880 0.48837283 1.0 0.24208160 -0.24208160 0.47988003 1.0 0.25057441 -0.25057441 0.47138723 1.0 0.25906721 -0.25906721 0.46289443 1.0 0.26756001 -0.26756001 0.45440163 1.0 0.27605281 -0.27605281 0.44590883 1.0 0.28454561 -0.28454561 0.43741603 1.0 0.29303841 -0.29303841 0.42892323 1.0 0.30153121 -0.30153121 0.42043042 1.0 0.31002401 -0.31002401 0.41193762 1.0 0.31851681 -0.31851681 0.40344482 1.0 0.32700961 -0.32700961 0.39495202 1.0 0.33550242 -0.33550242 0.38645922 1.0 0.34399522 -0.34399522 0.37796642 1.0 0.35248802 -0.35248802 0.36947362 1.0 0.36098082 -0.36098082 0.36098082 1.0 0.63901918 0.36098082 -0.36098082 1.0 0.63033048 0.36966952 -0.36966952 1.0 0.62164178 0.37835822 -0.37835822 1.0 0.61295309 0.38704691 -0.38704691 1.0 0.60426439 0.39573561 -0.39573561 1.0 0.59557569 0.40442431 -0.40442431 1.0 0.58688699 0.41311301 -0.41311301 1.0 0.57819829 0.42180171 -0.42180171 1.0 0.56950959 0.43049041 -0.43049041 1.0 0.56082089 0.43917911 -0.43917911 1.0 0.55213219 0.44786781 -0.44786781 1.0 0.54344349 0.45655651 -0.45655651 1.0 0.53475480 0.46524520 -0.46524520 1.0 0.52606610 0.47393390 -0.47393390 1.0 0.51737740 0.48262260 -0.48262260 1.0 0.50868870 0.49131130 -0.49131130 1.0 0.50000000 0.50000000 -0.50000000 1.0