! Pwscf input file created with pymatgen.py ! Compound: LiCuO &control calculation = 'bands' prefix = 'LiCuO' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.9601625594834200 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.0900745502846269 celldm(5) = -0.0900745502846269 celldm(6) = -0.8198508994307454 nat = 12 ntyp = 3 ecutwfc = 103.00000000 ecutrho = 411.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 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 ATOMIC_POSITIONS crystal K_POINTS crystal 294 0.00000000 0.00000000 0.00000000 1.0 -0.00000000 0.00000000 0.01851852 1.0 -0.00000000 0.00000000 0.03703704 1.0 -0.00000000 0.00000000 0.05555556 1.0 -0.00000000 0.00000000 0.07407407 1.0 -0.00000000 0.00000000 0.09259259 1.0 -0.00000000 0.00000000 0.11111111 1.0 -0.00000000 0.00000000 0.12962963 1.0 -0.00000000 0.00000000 0.14814815 1.0 -0.00000000 0.00000000 0.16666667 1.0 -0.00000000 0.00000000 0.18518519 1.0 -0.00000000 0.00000000 0.20370370 1.0 -0.00000000 0.00000000 0.22222222 1.0 -0.00000000 0.00000000 0.24074074 1.0 -0.00000000 0.00000000 0.25925926 1.0 -0.00000000 0.00000000 0.27777778 1.0 -0.00000000 0.00000000 0.29629630 1.0 -0.00000000 0.00000000 0.31481481 1.0 -0.00000000 0.00000000 0.33333333 1.0 0.00000000 0.00000000 0.35185185 1.0 -0.00000000 0.00000000 0.37037037 1.0 -0.00000000 0.00000000 0.38888889 1.0 -0.00000000 0.00000000 0.40740741 1.0 -0.00000000 0.00000000 0.42592593 1.0 -0.00000000 0.00000000 0.44444444 1.0 -0.00000000 0.00000000 0.46296296 1.0 -0.00000000 0.00000000 0.48148148 1.0 -0.00000000 0.00000000 0.50000000 1.0 -0.00000000 0.00000000 0.50000000 1.0 -0.01851852 0.01851852 0.50000000 1.0 -0.03703704 0.03703704 0.50000000 1.0 -0.05555556 0.05555556 0.50000000 1.0 -0.07407407 0.07407407 0.50000000 1.0 -0.09259259 0.09259259 0.50000000 1.0 -0.11111111 0.11111111 0.50000000 1.0 -0.12962963 0.12962963 0.50000000 1.0 -0.14814815 0.14814815 0.50000000 1.0 -0.16666667 0.16666667 0.50000000 1.0 -0.18518519 0.18518519 0.50000000 1.0 -0.20370370 0.20370370 0.50000000 1.0 -0.22222222 0.22222222 0.50000000 1.0 -0.24074074 0.24074074 0.50000000 1.0 -0.25925926 0.25925926 0.50000000 1.0 -0.27777778 0.27777778 0.50000000 1.0 -0.29629630 0.29629630 0.50000000 1.0 -0.31481481 0.31481481 0.50000000 1.0 -0.33333333 0.33333333 0.50000000 1.0 -0.35185185 0.35185185 0.50000000 1.0 -0.37037037 0.37037037 0.50000000 1.0 -0.38888889 0.38888889 0.50000000 1.0 -0.40740741 0.40740741 0.50000000 1.0 -0.42592593 0.42592593 0.50000000 1.0 -0.44444444 0.44444444 0.50000000 1.0 -0.46296296 0.46296296 0.50000000 1.0 -0.48148148 0.48148148 0.50000000 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 0.00598991 0.00598991 -0.00598991 1.0 0.01197982 0.01197982 -0.01197982 1.0 0.01796973 0.01796973 -0.01796973 1.0 0.02395965 0.02395965 -0.02395965 1.0 0.02994956 0.02994956 -0.02994956 1.0 0.03593947 0.03593947 -0.03593947 1.0 0.04192938 0.04192938 -0.04192938 1.0 0.04791929 0.04791929 -0.04791929 1.0 0.05390920 0.05390920 -0.05390920 1.0 0.05989911 0.05989911 -0.05989911 1.0 0.06588902 0.06588902 -0.06588902 1.0 0.07187894 0.07187894 -0.07187894 1.0 0.07786885 0.07786885 -0.07786885 1.0 0.08385876 0.08385876 -0.08385876 1.0 0.08984867 0.08984867 -0.08984867 1.0 0.09583858 0.09583858 -0.09583858 1.0 0.10182849 0.10182849 -0.10182849 1.0 0.10781840 0.10781840 -0.10781840 1.0 0.11380832 0.11380832 -0.11380832 1.0 0.11979823 0.11979823 -0.11979823 1.0 0.12578814 0.12578814 -0.12578814 1.0 0.13177805 0.13177805 -0.13177805 1.0 0.13776796 0.13776796 -0.13776796 1.0 0.14375787 0.14375787 -0.14375787 1.0 0.14974778 0.14974778 -0.14974778 1.0 0.15573769 0.15573769 -0.15573769 1.0 0.16172761 0.16172761 -0.16172761 1.0 0.16771752 0.16771752 -0.16771752 1.0 0.17370743 0.17370743 -0.17370743 1.0 0.17969734 0.17969734 -0.17969734 1.0 0.18568725 0.18568725 -0.18568725 1.0 0.19167716 0.19167716 -0.19167716 1.0 0.19766707 0.19766707 -0.19766707 1.0 0.20365698 0.20365698 -0.20365698 1.0 0.20964690 0.20964690 -0.20964690 1.0 0.21563681 0.21563681 -0.21563681 1.0 0.22162672 0.22162672 -0.22162672 1.0 0.22761663 0.22761663 -0.22761663 1.0 0.23360654 0.23360654 -0.23360654 1.0 0.23959645 0.23959645 -0.23959645 1.0 0.24558636 0.24558636 -0.24558636 1.0 0.25157628 0.25157628 -0.25157628 1.0 0.25756619 0.25756619 -0.25756619 1.0 0.26355610 0.26355610 -0.26355610 1.0 0.26954601 0.26954601 -0.26954601 1.0 0.27553592 0.27553592 -0.27553592 1.0 0.28152583 0.28152583 -0.28152583 1.0 0.28751574 0.28751574 -0.28751574 1.0 0.29350565 0.29350565 -0.29350565 1.0 0.29949557 0.29949557 -0.29949557 1.0 0.29949557 0.29949557 -0.29949557 1.0 0.29772787 0.29772787 -0.27987072 1.0 0.29596017 0.29596017 -0.26024588 1.0 0.29419247 0.29419247 -0.24062104 1.0 0.29242477 0.29242477 -0.22099620 1.0 0.29065707 0.29065707 -0.20137136 1.0 0.28888937 0.28888937 -0.18174652 1.0 0.28712167 0.28712167 -0.16212167 1.0 0.28535398 0.28535398 -0.14249683 1.0 0.28358628 0.28358628 -0.12287199 1.0 0.28181858 0.28181858 -0.10324715 1.0 0.28005088 0.28005088 -0.08362231 1.0 0.27828318 0.27828318 -0.06399747 1.0 0.27651548 0.27651548 -0.04437262 1.0 0.27474778 0.27474778 -0.02474778 1.0 0.27298008 0.27298008 -0.00512294 1.0 0.27121239 0.27121239 0.01450190 1.0 0.26944469 0.26944469 0.03412674 1.0 0.26767699 0.26767699 0.05375158 1.0 0.26590929 0.26590929 0.07337643 1.0 0.26414159 0.26414159 0.09300127 1.0 0.26237389 0.26237389 0.11262611 1.0 0.26060619 0.26060619 0.13225095 1.0 0.25883849 0.25883849 0.15187579 1.0 0.25707080 0.25707080 0.17150063 1.0 0.25530310 0.25530310 0.19112548 1.0 0.25353540 0.25353540 0.21075032 1.0 0.25176770 0.25176770 0.23037516 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.23684211 0.26315789 0.23684211 1.0 0.22368421 0.27631579 0.22368421 1.0 0.21052632 0.28947368 0.21052632 1.0 0.19736842 0.30263158 0.19736842 1.0 0.18421053 0.31578947 0.18421053 1.0 0.17105263 0.32894737 0.17105263 1.0 0.15789474 0.34210526 0.15789474 1.0 0.14473684 0.35526316 0.14473684 1.0 0.13157895 0.36842105 0.13157895 1.0 0.11842105 0.38157895 0.11842105 1.0 0.10526316 0.39473684 0.10526316 1.0 0.09210526 0.40789474 0.09210526 1.0 0.07894737 0.42105263 0.07894737 1.0 0.06578947 0.43421053 0.06578947 1.0 0.05263158 0.44736842 0.05263158 1.0 0.03947368 0.46052632 0.03947368 1.0 0.02631579 0.47368421 0.02631579 1.0 0.01315789 0.48684211 0.01315789 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 -0.01426169 0.50954783 0.01426169 1.0 -0.02852339 0.51909566 0.02852339 1.0 -0.04278508 0.52864349 0.04278508 1.0 -0.05704677 0.53819132 0.05704677 1.0 -0.07130847 0.54773915 0.07130847 1.0 -0.08557016 0.55728698 0.08557016 1.0 -0.09983186 0.56683481 0.09983186 1.0 -0.11409355 0.57638264 0.11409355 1.0 -0.12835524 0.58593047 0.12835524 1.0 -0.14261694 0.59547830 0.14261694 1.0 -0.15687863 0.60502613 0.15687863 1.0 -0.17114032 0.61457396 0.17114032 1.0 -0.18540202 0.62412179 0.18540202 1.0 -0.19966371 0.63366962 0.19966371 1.0 -0.21392540 0.64321745 0.21392540 1.0 -0.22818710 0.65276528 0.22818710 1.0 -0.24244879 0.66231311 0.24244879 1.0 -0.25671049 0.67186094 0.25671049 1.0 -0.27097218 0.68140877 0.27097218 1.0 -0.28523387 0.69095660 0.28523387 1.0 -0.29949557 0.70050443 0.29949557 1.0 -0.29949557 0.70050443 0.29949557 1.0 -0.30539276 0.69460724 0.30539276 1.0 -0.31128994 0.68871006 0.31128994 1.0 -0.31718713 0.68281287 0.31718713 1.0 -0.32308432 0.67691568 0.32308432 1.0 -0.32898151 0.67101849 0.32898151 1.0 -0.33487870 0.66512130 0.33487870 1.0 -0.34077589 0.65922411 0.34077589 1.0 -0.34667308 0.65332692 0.34667308 1.0 -0.35257027 0.64742973 0.35257027 1.0 -0.35846746 0.64153254 0.35846746 1.0 -0.36436465 0.63563535 0.36436465 1.0 -0.37026184 0.62973816 0.37026184 1.0 -0.37615903 0.62384097 0.37615903 1.0 -0.38205622 0.61794378 0.38205622 1.0 -0.38795340 0.61204660 0.38795340 1.0 -0.39385059 0.60614941 0.39385059 1.0 -0.39974778 0.60025222 0.39974778 1.0 -0.40564497 0.59435503 0.40564497 1.0 -0.41154216 0.58845784 0.41154216 1.0 -0.41743935 0.58256065 0.41743935 1.0 -0.42333654 0.57666346 0.42333654 1.0 -0.42923373 0.57076627 0.42923373 1.0 -0.43513092 0.56486908 0.43513092 1.0 -0.44102811 0.55897189 0.44102811 1.0 -0.44692530 0.55307470 0.44692530 1.0 -0.45282249 0.54717751 0.45282249 1.0 -0.45871968 0.54128032 0.45871968 1.0 -0.46461686 0.53538314 0.46461686 1.0 -0.47051405 0.52948595 0.47051405 1.0 -0.47641124 0.52358876 0.47641124 1.0 -0.48230843 0.51769157 0.48230843 1.0 -0.48820562 0.51179438 0.48820562 1.0 -0.49410281 0.50589719 0.49410281 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.00000000 0.00000000 0.50000000 1.0 0.00595238 0.00595238 0.49404762 1.0 0.01190476 0.01190476 0.48809524 1.0 0.01785714 0.01785714 0.48214286 1.0 0.02380952 0.02380952 0.47619048 1.0 0.02976190 0.02976190 0.47023810 1.0 0.03571429 0.03571429 0.46428571 1.0 0.04166667 0.04166667 0.45833333 1.0 0.04761905 0.04761905 0.45238095 1.0 0.05357143 0.05357143 0.44642857 1.0 0.05952381 0.05952381 0.44047619 1.0 0.06547619 0.06547619 0.43452381 1.0 0.07142857 0.07142857 0.42857143 1.0 0.07738095 0.07738095 0.42261905 1.0 0.08333333 0.08333333 0.41666667 1.0 0.08928571 0.08928571 0.41071429 1.0 0.09523810 0.09523810 0.40476190 1.0 0.10119048 0.10119048 0.39880952 1.0 0.10714286 0.10714286 0.39285714 1.0 0.11309524 0.11309524 0.38690476 1.0 0.11904762 0.11904762 0.38095238 1.0 0.12500000 0.12500000 0.37500000 1.0 0.13095238 0.13095238 0.36904762 1.0 0.13690476 0.13690476 0.36309524 1.0 0.14285714 0.14285714 0.35714286 1.0 0.14880952 0.14880952 0.35119048 1.0 0.15476190 0.15476190 0.34523810 1.0 0.16071429 0.16071429 0.33928571 1.0 0.16666667 0.16666667 0.33333333 1.0 0.17261905 0.17261905 0.32738095 1.0 0.17857143 0.17857143 0.32142857 1.0 0.18452381 0.18452381 0.31547619 1.0 0.19047619 0.19047619 0.30952381 1.0 0.19642857 0.19642857 0.30357143 1.0 0.20238095 0.20238095 0.29761905 1.0 0.20833333 0.20833333 0.29166667 1.0 0.21428571 0.21428571 0.28571429 1.0 0.22023810 0.22023810 0.27976190 1.0 0.22619048 0.22619048 0.27380952 1.0 0.23214286 0.23214286 0.26785714 1.0 0.23809524 0.23809524 0.26190476 1.0 0.24404762 0.24404762 0.25595238 1.0 0.25000000 0.25000000 0.25000000 1.0