! Pwscf input file created with ciftopw.py ! Compound: LiVO3 &control calculation = 'bands' prefix = 'LiVO3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.4650052861772807 celldm(2) = 1.0000000000000000 celldm(3) = 0.8922262051019498 celldm(4) = 0.2694040967426872 celldm(5) = 0.2694040967426872 celldm(6) = 0.1857664520401537 nat = 20 ntyp = 3 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 V 50.9415 V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 238 0.00000000 0.00000000 0.00000000 1.0 0.01470588 0.01470588 0.00000000 1.0 0.02941176 0.02941176 0.00000000 1.0 0.04411765 0.04411765 0.00000000 1.0 0.05882353 0.05882353 0.00000000 1.0 0.07352941 0.07352941 0.00000000 1.0 0.08823529 0.08823529 0.00000000 1.0 0.10294118 0.10294118 0.00000000 1.0 0.11764706 0.11764706 0.00000000 1.0 0.13235294 0.13235294 0.00000000 1.0 0.14705882 0.14705882 0.00000000 1.0 0.16176471 0.16176471 0.00000000 1.0 0.17647059 0.17647059 0.00000000 1.0 0.19117647 0.19117647 0.00000000 1.0 0.20588235 0.20588235 0.00000000 1.0 0.22058824 0.22058824 -0.00000000 1.0 0.23529412 0.23529412 0.00000000 1.0 0.25000000 0.25000000 0.00000000 1.0 0.26470588 0.26470588 0.00000000 1.0 0.27941176 0.27941176 0.00000000 1.0 0.29411765 0.29411765 0.00000000 1.0 0.30882353 0.30882353 0.00000000 1.0 0.32352941 0.32352941 0.00000000 1.0 0.33823529 0.33823529 0.00000000 1.0 0.35294118 0.35294118 0.00000000 1.0 0.36764706 0.36764706 -0.00000000 1.0 0.38235294 0.38235294 0.00000000 1.0 0.39705882 0.39705882 -0.00000000 1.0 0.41176471 0.41176471 0.00000000 1.0 0.42647059 0.42647059 0.00000000 1.0 0.44117647 0.44117647 -0.00000000 1.0 0.45588235 0.45588235 0.00000000 1.0 0.47058824 0.47058824 0.00000000 1.0 0.48529412 0.48529412 -0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50538349 0.50538349 0.01782932 1.0 0.51076698 0.51076698 0.03565865 1.0 0.51615048 0.51615048 0.05348797 1.0 0.52153397 0.52153397 0.07131729 1.0 0.52691746 0.52691746 0.08914661 1.0 0.53230095 0.53230095 0.10697594 1.0 0.53768444 0.53768444 0.12480526 1.0 0.54306794 0.54306794 0.14263458 1.0 0.54845143 0.54845143 0.16046391 1.0 0.55383492 0.55383492 0.17829323 1.0 0.55921841 0.55921841 0.19612255 1.0 0.56460190 0.56460190 0.21395187 1.0 0.56998540 0.56998540 0.23178120 1.0 0.57536889 0.57536889 0.24961052 1.0 0.58075238 0.58075238 0.26743984 1.0 0.58613587 0.58613587 0.28526917 1.0 0.59151936 0.59151936 0.30309849 1.0 0.59690286 0.59690286 0.32092781 1.0 0.60228635 0.60228635 0.33875714 1.0 0.60228635 0.60228635 0.33875714 1.0 0.59498018 0.59498018 0.35027448 1.0 0.58767401 0.58767401 0.36179183 1.0 0.58036784 0.58036784 0.37330918 1.0 0.57306168 0.57306168 0.38482653 1.0 0.56575551 0.56575551 0.39634387 1.0 0.55844934 0.55844934 0.40786122 1.0 0.55114317 0.55114317 0.41937857 1.0 0.54383701 0.54383701 0.43089592 1.0 0.53653084 0.53653084 0.44241326 1.0 0.52922467 0.52922467 0.45393061 1.0 0.52191850 0.52191850 0.46544796 1.0 0.51461234 0.51461234 0.47696531 1.0 0.50730617 0.50730617 0.48848265 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.51327042 0.48672958 0.50000000 1.0 0.52654084 0.47345916 0.50000000 1.0 0.53981126 0.46018874 0.50000000 1.0 0.55308168 0.44691832 0.50000000 1.0 0.56635210 0.43364790 0.50000000 1.0 0.57962253 0.42037747 0.50000000 1.0 0.59289295 0.40710705 0.50000000 1.0 0.60616337 0.39383663 0.50000000 1.0 0.61943379 0.38056621 0.50000000 1.0 0.63270421 0.36729579 0.50000000 1.0 0.64597463 0.35402537 0.50000000 1.0 0.65924505 0.34075495 0.50000000 1.0 0.67251547 0.32748453 0.50000000 1.0 0.32748453 -0.32748453 0.50000000 1.0 0.31438515 -0.31438515 0.50000000 1.0 0.30128577 -0.30128577 0.50000000 1.0 0.28818639 -0.28818639 0.50000000 1.0 0.27508700 -0.27508700 0.50000000 1.0 0.26198762 -0.26198762 0.50000000 1.0 0.24888824 -0.24888824 0.50000000 1.0 0.23578886 -0.23578886 0.50000000 1.0 0.22268948 -0.22268948 0.50000000 1.0 0.20959010 -0.20959010 0.50000000 1.0 0.19649072 -0.19649072 0.50000000 1.0 0.18339134 -0.18339134 0.50000000 1.0 0.17029195 -0.17029195 0.50000000 1.0 0.15719257 -0.15719257 0.50000000 1.0 0.14409319 -0.14409319 0.50000000 1.0 0.13099381 -0.13099381 0.50000000 1.0 0.11789443 -0.11789443 0.50000000 1.0 0.10479505 -0.10479505 0.50000000 1.0 0.09169567 -0.09169567 0.50000000 1.0 0.07859629 -0.07859629 0.50000000 1.0 0.06549691 -0.06549691 0.50000000 1.0 0.05239752 -0.05239752 0.50000000 1.0 0.03929814 -0.03929814 0.50000000 1.0 0.02619876 -0.02619876 0.50000000 1.0 0.01309938 -0.01309938 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01590855 0.01590855 0.50644971 1.0 0.03181709 0.03181709 0.51289943 1.0 0.04772564 0.04772564 0.51934914 1.0 0.06363418 0.06363418 0.52579886 1.0 0.07954273 0.07954273 0.53224857 1.0 0.09545128 0.09545128 0.53869829 1.0 0.11135982 0.11135982 0.54514800 1.0 0.12726837 0.12726837 0.55159772 1.0 0.14317691 0.14317691 0.55804743 1.0 0.15908546 0.15908546 0.56449715 1.0 0.17499401 0.17499401 0.57094686 1.0 0.19090255 0.19090255 0.57739658 1.0 0.20681110 0.20681110 0.58384629 1.0 0.22271965 0.22271965 0.59029600 1.0 0.23862819 0.23862819 0.59674572 1.0 0.25453674 0.25453674 0.60319543 1.0 0.27044528 0.27044528 0.60964515 1.0 0.28635383 0.28635383 0.61609486 1.0 0.30226238 0.30226238 0.62254458 1.0 0.31817092 0.31817092 0.62899429 1.0 0.33407947 0.33407947 0.63544401 1.0 0.34998801 0.34998801 0.64189372 1.0 0.36589656 0.36589656 0.64834344 1.0 0.38180511 0.38180511 0.65479315 1.0 0.39771365 0.39771365 0.66124286 1.0 0.50000000 0.50000000 0.00000000 1.0 0.51087708 0.48912292 0.00000000 1.0 0.52175416 0.47824584 0.00000000 1.0 0.53263123 0.46736877 0.00000000 1.0 0.54350831 0.45649169 0.00000000 1.0 0.55438539 0.44561461 0.00000000 1.0 0.44561461 -0.44561461 0.00000000 1.0 0.43250830 -0.43250830 0.00000000 1.0 0.41940199 -0.41940199 0.00000000 1.0 0.40629567 -0.40629567 0.00000000 1.0 0.39318936 -0.39318936 0.00000000 1.0 0.38008305 -0.38008305 0.00000000 1.0 0.36697674 -0.36697674 0.00000000 1.0 0.35387043 -0.35387043 0.00000000 1.0 0.34076411 -0.34076411 0.00000000 1.0 0.32765780 -0.32765780 0.00000000 1.0 0.31455149 -0.31455149 0.00000000 1.0 0.30144518 -0.30144518 0.00000000 1.0 0.28833887 -0.28833887 0.00000000 1.0 0.27523255 -0.27523255 0.00000000 1.0 0.26212624 -0.26212624 0.00000000 1.0 0.24901993 -0.24901993 0.00000000 1.0 0.23591362 -0.23591362 0.00000000 1.0 0.22280731 -0.22280731 0.00000000 1.0 0.20970099 -0.20970099 0.00000000 1.0 0.19659468 -0.19659468 0.00000000 1.0 0.18348837 -0.18348837 0.00000000 1.0 0.17038206 -0.17038206 0.00000000 1.0 0.15727575 -0.15727575 0.00000000 1.0 0.14416943 -0.14416943 0.00000000 1.0 0.13106312 -0.13106312 0.00000000 1.0 0.11795681 -0.11795681 0.00000000 1.0 0.10485050 -0.10485050 0.00000000 1.0 0.09174418 -0.09174418 0.00000000 1.0 0.07863787 -0.07863787 0.00000000 1.0 0.06553156 -0.06553156 0.00000000 1.0 0.05242525 -0.05242525 0.00000000 1.0 0.03931894 -0.03931894 0.00000000 1.0 0.02621262 -0.02621262 0.00000000 1.0 0.01310631 -0.01310631 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.02000000 -0.00000000 0.00000000 1.0 0.04000000 -0.00000000 0.00000000 1.0 0.06000000 0.00000000 0.00000000 1.0 0.08000000 -0.00000000 0.00000000 1.0 0.10000000 -0.00000000 -0.00000000 1.0 0.12000000 0.00000000 0.00000000 1.0 0.14000000 0.00000000 0.00000000 1.0 0.16000000 -0.00000000 0.00000000 1.0 0.18000000 0.00000000 0.00000000 1.0 0.20000000 -0.00000000 -0.00000000 1.0 0.22000000 -0.00000000 0.00000000 1.0 0.24000000 0.00000000 0.00000000 1.0 0.26000000 -0.00000000 -0.00000000 1.0 0.28000000 0.00000000 0.00000000 1.0 0.30000000 0.00000000 0.00000000 1.0 0.32000000 -0.00000000 0.00000000 1.0 0.34000000 -0.00000000 0.00000000 1.0 0.36000000 0.00000000 0.00000000 1.0 0.38000000 0.00000000 0.00000000 1.0 0.40000000 -0.00000000 -0.00000000 1.0 0.42000000 -0.00000000 0.00000000 1.0 0.44000000 -0.00000000 0.00000000 1.0 0.46000000 0.00000000 0.00000000 1.0 0.48000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.48529412 -0.00000000 0.48529412 1.0 0.47058824 -0.00000000 0.47058824 1.0 0.45588235 -0.00000000 0.45588235 1.0 0.44117647 -0.00000000 0.44117647 1.0 0.42647059 -0.00000000 0.42647059 1.0 0.41176471 -0.00000000 0.41176471 1.0 0.39705882 0.00000000 0.39705882 1.0 0.38235294 -0.00000000 0.38235294 1.0 0.36764706 -0.00000000 0.36764706 1.0 0.35294118 0.00000000 0.35294118 1.0 0.33823529 -0.00000000 0.33823529 1.0 0.32352941 -0.00000000 0.32352941 1.0 0.30882353 0.00000000 0.30882353 1.0 0.29411765 0.00000000 0.29411765 1.0 0.27941176 0.00000000 0.27941176 1.0 0.26470588 0.00000000 0.26470588 1.0 0.25000000 0.00000000 0.25000000 1.0 0.23529412 -0.00000000 0.23529412 1.0 0.22058824 -0.00000000 0.22058824 1.0 0.20588235 -0.00000000 0.20588235 1.0 0.19117647 -0.00000000 0.19117647 1.0 0.17647059 -0.00000000 0.17647059 1.0 0.16176471 -0.00000000 0.16176471 1.0 0.14705882 -0.00000000 0.14705882 1.0 0.13235294 0.00000000 0.13235294 1.0 0.11764706 -0.00000000 0.11764706 1.0 0.10294118 0.00000000 0.10294118 1.0 0.08823529 0.00000000 0.08823529 1.0 0.07352941 -0.00000000 0.07352941 1.0 0.05882353 0.00000000 0.05882353 1.0 0.04411765 0.00000000 0.04411765 1.0 0.02941176 -0.00000000 0.02941176 1.0 0.01470588 0.00000000 0.01470588 1.0 0.00000000 0.00000000 0.00000000 1.0