! Pwscf input file created with pymatgen.py ! Compound: LiNbO3 &control calculation = 'bands' prefix = 'LiNbO3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.3810207479726024 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.5604221896642577 celldm(5) = 0.5604221896642577 celldm(6) = 0.5604221896642579 nat = 10 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 Nb 92.9064 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Li 6.9410 Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 271 0.00000000 0.00000000 0.00000000 1.0 0.01351351 0.00000000 0.00000000 1.0 0.02702703 0.00000000 0.00000000 1.0 0.04054054 0.00000000 0.00000000 1.0 0.05405405 0.00000000 0.00000000 1.0 0.06756757 0.00000000 0.00000000 1.0 0.08108108 0.00000000 0.00000000 1.0 0.09459459 0.00000000 0.00000000 1.0 0.10810811 0.00000000 0.00000000 1.0 0.12162162 0.00000000 0.00000000 1.0 0.13513514 0.00000000 0.00000000 1.0 0.14864865 0.00000000 0.00000000 1.0 0.16216216 0.00000000 0.00000000 1.0 0.17567568 0.00000000 0.00000000 1.0 0.18918919 0.00000000 0.00000000 1.0 0.20270270 0.00000000 0.00000000 1.0 0.21621622 0.00000000 0.00000000 1.0 0.22972973 0.00000000 -0.00000000 1.0 0.24324324 0.00000000 0.00000000 1.0 0.25675676 0.00000000 0.00000000 1.0 0.27027027 0.00000000 0.00000000 1.0 0.28378378 0.00000000 0.00000000 1.0 0.29729730 0.00000000 0.00000000 1.0 0.31081081 0.00000000 0.00000000 1.0 0.32432432 0.00000000 0.00000000 1.0 0.33783784 0.00000000 0.00000000 1.0 0.35135135 0.00000000 0.00000000 1.0 0.36486486 0.00000000 0.00000000 1.0 0.37837838 0.00000000 0.00000000 1.0 0.39189189 0.00000000 0.00000000 1.0 0.40540541 0.00000000 0.00000000 1.0 0.41891892 0.00000000 0.00000000 1.0 0.43243243 0.00000000 0.00000000 1.0 0.44594595 0.00000000 0.00000000 1.0 0.45945946 0.00000000 -0.00000000 1.0 0.47297297 0.00000000 -0.00000000 1.0 0.48648649 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00812949 -0.00812949 1.0 0.50000000 0.01625898 -0.01625898 1.0 0.50000000 0.02438846 -0.02438846 1.0 0.50000000 0.03251795 -0.03251795 1.0 0.50000000 0.04064744 -0.04064744 1.0 0.50000000 0.04877693 -0.04877693 1.0 0.50000000 0.05690642 -0.05690642 1.0 0.50000000 0.06503591 -0.06503591 1.0 0.50000000 0.07316539 -0.07316539 1.0 0.50000000 0.08129488 -0.08129488 1.0 0.50000000 0.08942437 -0.08942437 1.0 0.50000000 0.09755386 -0.09755386 1.0 0.50000000 0.10568335 -0.10568335 1.0 0.50000000 0.11381283 -0.11381283 1.0 0.50000000 0.12194232 -0.12194232 1.0 0.50000000 0.13007181 -0.13007181 1.0 0.50000000 0.13820130 -0.13820130 1.0 0.50000000 0.14633079 -0.14633079 1.0 0.50000000 0.15446028 -0.15446028 1.0 0.50000000 0.16258976 -0.16258976 1.0 0.50000000 0.17071925 -0.17071925 1.0 0.50000000 0.17884874 -0.17884874 1.0 0.50000000 0.18697823 -0.18697823 1.0 0.50000000 0.19510772 -0.19510772 1.0 0.50000000 0.20323720 -0.20323720 1.0 0.50000000 0.21136669 -0.21136669 1.0 0.50000000 0.21949618 -0.21949618 1.0 0.50000000 0.22762567 -0.22762567 1.0 0.50000000 0.23575516 -0.23575516 1.0 0.76424484 0.50000000 0.23575516 1.0 0.75623742 0.50000000 0.24376258 1.0 0.74823000 0.50000000 0.25177000 1.0 0.74022258 0.50000000 0.25977742 1.0 0.73221516 0.50000000 0.26778484 1.0 0.72420775 0.50000000 0.27579225 1.0 0.71620033 0.50000000 0.28379967 1.0 0.70819291 0.50000000 0.29180709 1.0 0.70018549 0.50000000 0.29981451 1.0 0.69217807 0.50000000 0.30782193 1.0 0.68417065 0.50000000 0.31582935 1.0 0.67616323 0.50000000 0.32383677 1.0 0.66815581 0.50000000 0.33184419 1.0 0.66014839 0.50000000 0.33985161 1.0 0.65214097 0.50000000 0.34785903 1.0 0.64413355 0.50000000 0.35586645 1.0 0.63612613 0.50000000 0.36387387 1.0 0.62811871 0.50000000 0.37188129 1.0 0.62011129 0.50000000 0.37988871 1.0 0.61210387 0.50000000 0.38789613 1.0 0.60409645 0.50000000 0.39590355 1.0 0.59608903 0.50000000 0.40391097 1.0 0.58808161 0.50000000 0.41191839 1.0 0.58007419 0.50000000 0.41992581 1.0 0.57206678 0.50000000 0.42793322 1.0 0.56405936 0.50000000 0.43594064 1.0 0.55605194 0.50000000 0.44394806 1.0 0.54804452 0.50000000 0.45195548 1.0 0.54003710 0.50000000 0.45996290 1.0 0.53202968 0.50000000 0.46797032 1.0 0.52402226 0.50000000 0.47597774 1.0 0.51601484 0.50000000 0.48398516 1.0 0.50800742 0.50000000 0.49199258 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.48571429 0.48571429 0.48571429 1.0 0.47142857 0.47142857 0.47142857 1.0 0.45714286 0.45714286 0.45714286 1.0 0.44285714 0.44285714 0.44285714 1.0 0.42857143 0.42857143 0.42857143 1.0 0.41428571 0.41428571 0.41428571 1.0 0.40000000 0.40000000 0.40000000 1.0 0.38571429 0.38571429 0.38571429 1.0 0.37142857 0.37142857 0.37142857 1.0 0.35714286 0.35714286 0.35714286 1.0 0.34285714 0.34285714 0.34285714 1.0 0.32857143 0.32857143 0.32857143 1.0 0.31428571 0.31428571 0.31428571 1.0 0.30000000 0.30000000 0.30000000 1.0 0.28571429 0.28571429 0.28571429 1.0 0.27142857 0.27142857 0.27142857 1.0 0.25714286 0.25714286 0.25714286 1.0 0.24285714 0.24285714 0.24285714 1.0 0.22857143 0.22857143 0.22857143 1.0 0.21428571 0.21428571 0.21428571 1.0 0.20000000 0.20000000 0.20000000 1.0 0.18571429 0.18571429 0.18571429 1.0 0.17142857 0.17142857 0.17142857 1.0 0.15714286 0.15714286 0.15714286 1.0 0.14285714 0.14285714 0.14285714 1.0 0.12857143 0.12857143 0.12857143 1.0 0.11428571 0.11428571 0.11428571 1.0 0.10000000 0.10000000 0.10000000 1.0 0.08571429 0.08571429 0.08571429 1.0 0.07142857 0.07142857 0.07142857 1.0 0.05714286 0.05714286 0.05714286 1.0 0.04285714 0.04285714 0.04285714 1.0 0.02857143 0.02857143 0.02857143 1.0 0.01428571 0.01428571 0.01428571 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00817506 -0.00000000 -0.00817506 1.0 0.01635011 -0.00000000 -0.01635011 1.0 0.02452517 0.00000000 -0.02452517 1.0 0.03270023 -0.00000000 -0.03270023 1.0 0.04087529 0.00000000 -0.04087529 1.0 0.04905034 0.00000000 -0.04905034 1.0 0.05722540 -0.00000000 -0.05722540 1.0 0.06540046 -0.00000000 -0.06540046 1.0 0.07357552 0.00000000 -0.07357552 1.0 0.08175057 0.00000000 -0.08175057 1.0 0.08992563 0.00000000 -0.08992563 1.0 0.09810069 0.00000000 -0.09810069 1.0 0.10627574 0.00000000 -0.10627574 1.0 0.11445080 -0.00000000 -0.11445080 1.0 0.12262586 0.00000000 -0.12262586 1.0 0.13080092 -0.00000000 -0.13080092 1.0 0.13897597 0.00000000 -0.13897597 1.0 0.14715103 0.00000000 -0.14715103 1.0 0.15532609 0.00000000 -0.15532609 1.0 0.16350115 0.00000000 -0.16350115 1.0 0.17167620 -0.00000000 -0.17167620 1.0 0.17985126 0.00000000 -0.17985126 1.0 0.18802632 -0.00000000 -0.18802632 1.0 0.19620138 0.00000000 -0.19620138 1.0 0.20437643 -0.00000000 -0.20437643 1.0 0.21255149 0.00000000 -0.21255149 1.0 0.22072655 0.00000000 -0.22072655 1.0 0.22890160 -0.00000000 -0.22890160 1.0 0.23707666 -0.00000000 -0.23707666 1.0 0.24525172 0.00000000 -0.24525172 1.0 0.25342678 -0.00000000 -0.25342678 1.0 0.26160183 -0.00000000 -0.26160183 1.0 0.26977689 0.00000000 -0.26977689 1.0 0.27795195 0.00000000 -0.27795195 1.0 0.28612701 0.00000000 -0.28612701 1.0 0.29430206 0.00000000 -0.29430206 1.0 0.30247712 0.00000000 -0.30247712 1.0 0.31065218 0.00000000 -0.31065218 1.0 0.31882723 0.00000000 -0.31882723 1.0 0.32700229 0.00000000 -0.32700229 1.0 0.33517735 -0.00000000 -0.33517735 1.0 0.34335241 -0.00000000 -0.34335241 1.0 0.35152746 0.00000000 -0.35152746 1.0 0.35970252 0.00000000 -0.35970252 1.0 0.36787758 0.00000000 -0.36787758 1.0 0.63212242 0.36787758 0.00000000 1.0 0.62435051 0.37564949 0.00000000 1.0 0.61657861 0.38342139 0.00000000 1.0 0.60880670 0.39119330 0.00000000 1.0 0.60103479 0.39896521 0.00000000 1.0 0.59326289 0.40673711 0.00000000 1.0 0.58549098 0.41450902 0.00000000 1.0 0.57771907 0.42228093 0.00000000 1.0 0.56994716 0.43005284 0.00000000 1.0 0.56217526 0.43782474 0.00000000 1.0 0.55440335 0.44559665 0.00000000 1.0 0.54663144 0.45336856 0.00000000 1.0 0.53885954 0.46114046 0.00000000 1.0 0.53108763 0.46891237 0.00000000 1.0 0.52331572 0.47668428 0.00000000 1.0 0.51554381 0.48445619 0.00000000 1.0 0.50777191 0.49222809 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50943732 0.50943732 0.01683965 1.0 0.51887463 0.51887463 0.03367931 1.0 0.52831195 0.52831195 0.05051896 1.0 0.53774926 0.53774926 0.06735862 1.0 0.54718658 0.54718658 0.08419827 1.0 0.55662389 0.55662389 0.10103792 1.0 0.56606121 0.56606121 0.11787758 1.0 0.57549853 0.57549853 0.13471723 1.0 0.58493584 0.58493584 0.15155689 1.0 0.59437316 0.59437316 0.16839654 1.0 0.60381047 0.60381047 0.18523619 1.0 0.61324779 0.61324779 0.20207585 1.0 0.62268511 0.62268511 0.21891550 1.0 0.63212242 0.63212242 0.23575516 1.0 0.63212242 0.63212242 0.23575516 1.0 0.62740376 0.62740376 0.24519247 1.0 0.62268511 0.62268511 0.25462979 1.0 0.61796645 0.61796645 0.26406710 1.0 0.61324779 0.61324779 0.27350442 1.0 0.60852913 0.60852913 0.28294174 1.0 0.60381047 0.60381047 0.29237905 1.0 0.59909182 0.59909182 0.30181637 1.0 0.59437316 0.59437316 0.31125368 1.0 0.58965450 0.58965450 0.32069100 1.0 0.58493584 0.58493584 0.33012832 1.0 0.58021718 0.58021718 0.33956563 1.0 0.57549853 0.57549853 0.34900295 1.0 0.57077987 0.57077987 0.35844026 1.0 0.56606121 0.56606121 0.36787758 1.0 0.56134255 0.56134255 0.37731489 1.0 0.55662389 0.55662389 0.38675221 1.0 0.55190524 0.55190524 0.39618953 1.0 0.54718658 0.54718658 0.40562684 1.0 0.54246792 0.54246792 0.41506416 1.0 0.53774926 0.53774926 0.42450147 1.0 0.53303061 0.53303061 0.43393879 1.0 0.52831195 0.52831195 0.44337611 1.0 0.52359329 0.52359329 0.45281342 1.0 0.51887463 0.51887463 0.46225074 1.0 0.51415597 0.51415597 0.47168805 1.0 0.50943732 0.50943732 0.48112537 1.0 0.50471866 0.50471866 0.49056268 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.51101020 0.01532823 0.01532823 1.0 0.52202040 0.03065646 0.03065646 1.0 0.53303061 0.04598470 0.04598470 1.0 0.54404081 0.06131293 0.06131293 1.0 0.55505101 0.07664116 0.07664116 1.0 0.56606121 0.09196939 0.09196939 1.0 0.57707141 0.10729763 0.10729763 1.0 0.58808161 0.12262586 0.12262586 1.0 0.59909182 0.13795409 0.13795409 1.0 0.61010202 0.15328232 0.15328232 1.0 0.62111222 0.16861056 0.16861056 1.0 0.63212242 0.18393879 0.18393879 1.0 0.64313262 0.19926702 0.19926702 1.0 0.65414282 0.21459525 0.21459525 1.0 0.66515303 0.22992349 0.22992349 1.0 0.67616323 0.24525172 0.24525172 1.0 0.68717343 0.26057995 0.26057995 1.0 0.69818363 0.27590818 0.27590818 1.0 0.70919383 0.29123642 0.29123642 1.0 0.72020404 0.30656465 0.30656465 1.0 0.73121424 0.32189288 0.32189288 1.0 0.74222444 0.33722111 0.33722111 1.0 0.75323464 0.35254935 0.35254935 1.0 0.76424484 0.36787758 0.36787758 1.0