element(s): ['O', 'Ti'] AFLOW prototype label: A5B3_mC32_12_5i_3i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 3 Parameter values for parameter set 0: ['10.1217', '0.38359169', '1.4395902', '135', '0.038526907', '0.2643734', '0.82665039', '0.87914359', '0.56785249', '0.61169687', '0.61008107', '0.92442243', '0.25161229', '0.56166863', '0.43908321', '0.24570297', '0.92189657', '0.059019754', '0.30035526', '0.4359548'] Parameter values for parameter set 1: ['9.9021', '0.39211884', '0.97456095', '88.3345', '0.32222634', '0.060025239', '0.76336538', '0.24441305', '0.41094947', '0.34438608', '0.04711145', '0.15702864', '0.13497448', '0.44172838', '0.87400951', '0.043482899', '0.22236297', '0.26547103', '0.94622108', '0.36770786'] Parameter values for parameter set 2: ['10.2754', '0.38200946', '0.93255737', '89.2028', '0.23420874', '0.75166158', '0.044270641', '0.15390744', '0.11933653', '0.43332924', '0.31653263', '0.063396171', '0.40416166', '0.34867564', '0.77667883', '0.73651085', '0.13607711', '0.95252503', '0.062119092', '0.63318453'] model name: MEAM_LAMMPS_ZhangTrinkle_2016_TiO__MO_612732924171_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti'] representative atom coordinates = [[0.03852691 0. 0.2643734 ] [0.82665039 0. 0.87914359] [0.56785249 0. 0.61169687] [0.61008107 0. 0.92442243] [0.25161229 0. 0.56166863] [0.43908321 0. 0.24570297] [0.92189657 0. 0.05901975] [0.30035526 0. 0.4359548 ]] spacegroup = 12 cell = [[10.1217, 0, 0], [0, 3.8826, 0], [-10.303323619347, 0, 10.303323619347]] ========================================= Step Time Energy fmax BFGS: 0 16:02:21 -118.310535 4.481941 BFGS: 1 16:02:22 -119.673424 4.427600 BFGS: 2 16:02:22 -121.007246 4.358189 BFGS: 3 16:02:22 -122.274644 4.272939 BFGS: 4 16:02:22 -123.449420 4.172888 BFGS: 5 16:02:22 -124.522594 4.070644 BFGS: 6 16:02:22 -125.498671 3.962864 BFGS: 7 16:02:22 -126.397749 3.862544 BFGS: 8 16:02:22 -127.257784 3.775231 BFGS: 9 16:02:22 -128.082895 3.680170 BFGS: 10 16:02:22 -128.871874 3.577133 BFGS: 11 16:02:22 -129.615787 3.472000 BFGS: 12 16:02:22 -130.308927 3.371373 BFGS: 13 16:02:22 -130.962973 3.282317 BFGS: 14 16:02:22 -131.583044 3.187129 BFGS: 15 16:02:22 -132.171861 3.110196 BFGS: 16 16:02:22 -132.737157 3.036292 BFGS: 17 16:02:22 -133.238888 2.754893 BFGS: 18 16:02:22 -133.658489 2.545070 BFGS: 19 16:02:22 -134.033076 2.361728 BFGS: 20 16:02:22 -134.373327 2.195248 BFGS: 21 16:02:22 -134.686617 2.032688 BFGS: 22 16:02:22 -134.975513 1.925423 BFGS: 23 16:02:22 -135.241134 1.846592 BFGS: 24 16:02:22 -135.486040 1.782761 BFGS: 25 16:02:22 -135.715219 1.718671 BFGS: 26 16:02:22 -135.931628 1.663132 BFGS: 27 16:02:23 -136.137875 1.619311 BFGS: 28 16:02:23 -136.337448 1.568872 BFGS: 29 16:02:23 -136.536764 1.511411 BFGS: 30 16:02:23 -136.740615 1.478401 BFGS: 31 16:02:23 -136.987644 1.633761 BFGS: 32 16:02:23 -137.264801 1.787084 BFGS: 33 16:02:23 -137.585693 1.946240 BFGS: 34 16:02:23 -137.961085 2.120341 BFGS: 35 16:02:24 -138.393709 2.316799 BFGS: 36 16:02:24 -138.875455 2.507351 BFGS: 37 16:02:24 -139.390911 2.677079 BFGS: 38 16:02:24 -139.923677 2.813553 BFGS: 39 16:02:24 -140.461967 2.920488 BFGS: 40 16:02:24 -140.992195 3.006468 BFGS: 41 16:02:24 -141.481179 3.034168 BFGS: 42 16:02:24 -141.970519 3.050411 BFGS: 43 16:02:24 -142.456381 3.050186 BFGS: 44 16:02:24 -142.932767 3.030302 BFGS: 45 16:02:24 -143.396256 2.993408 BFGS: 46 16:02:24 -143.843989 2.941820 BFGS: 47 16:02:24 -144.274515 2.876890 BFGS: 48 16:02:24 -144.687443 2.804262 BFGS: 49 16:02:24 -145.083812 2.725656 BFGS: 50 16:02:25 -145.465738 2.643907 BFGS: 51 16:02:25 -145.833119 2.555638 BFGS: 52 16:02:25 -146.186130 2.461143 BFGS: 53 16:02:25 -146.524879 2.360479 BFGS: 54 16:02:25 -146.849972 2.253091 BFGS: 55 16:02:25 -147.161556 2.138510 BFGS: 56 16:02:25 -147.461570 2.013766 BFGS: 57 16:02:25 -147.757003 1.891428 BFGS: 58 16:02:25 -148.048022 1.771247 BFGS: 59 16:02:25 -148.334688 1.653337 BFGS: 60 16:02:25 -148.617202 1.538135 BFGS: 61 16:02:25 -148.895929 1.425255 BFGS: 62 16:02:25 -149.171479 1.314923 BFGS: 63 16:02:25 -149.444683 1.206623 BFGS: 64 16:02:25 -149.716101 1.099680 BFGS: 65 16:02:25 -149.986046 0.992950 BFGS: 66 16:02:25 -150.253644 0.873208 BFGS: 67 16:02:26 -150.518567 0.815871 BFGS: 68 16:02:26 -150.778003 0.822806 BFGS: 69 16:02:26 -151.026807 0.882902 BFGS: 70 16:02:26 -151.269799 0.910333 BFGS: 71 16:02:26 -151.508308 0.925972 BFGS: 72 16:02:26 -151.742156 0.930267 BFGS: 73 16:02:26 -151.964790 0.888081 BFGS: 74 16:02:26 -152.173058 0.859587 BFGS: 75 16:02:26 -152.363889 0.838167 BFGS: 76 16:02:26 -152.530095 0.810195 BFGS: 77 16:02:26 -152.670927 0.785970 BFGS: 78 16:02:26 -152.796275 0.802466 BFGS: 79 16:02:26 -152.918653 0.830393 BFGS: 80 16:02:27 -153.041322 0.864830 BFGS: 81 16:02:27 -153.167800 0.901505 BFGS: 82 16:02:27 -153.304277 0.936916 BFGS: 83 16:02:27 -153.444482 1.003221 BFGS: 84 16:02:27 -153.599948 1.094047 BFGS: 85 16:02:27 -153.806394 1.168926 BFGS: 86 16:02:27 -154.063870 1.345993 BFGS: 87 16:02:27 -154.398170 1.589318 BFGS: 88 16:02:27 -154.829962 1.856732 BFGS: 89 16:02:27 -155.372327 2.170452 BFGS: 90 16:02:27 -156.073065 3.117101 BFGS: 91 16:02:27 -157.144286 3.660476 BFGS: 92 16:02:27 -157.991325 3.063105 BFGS: 93 16:02:27 -159.007423 3.994643 BFGS: 94 16:02:27 -160.135151 4.138591 BFGS: 95 16:02:27 -160.957849 4.568983 BFGS: 96 16:02:27 -162.530269 4.127459 BFGS: 97 16:02:28 -164.048582 4.592382 BFGS: 98 16:02:28 -165.487119 4.891113 BFGS: 99 16:02:28 -166.943725 4.953471 BFGS: 100 16:02:28 -168.422752 5.020827 BFGS: 101 16:02:28 -169.911115 9.372616 BFGS: 102 16:02:28 -171.387280 18.143808 BFGS: 103 16:02:28 -172.826483 39.706993 BFGS: 104 16:02:28 -174.314535 139.735245 BFGS: 105 16:02:28 -175.646330 94.596865 BFGS: 106 16:02:28 -176.987630 32.195443 BFGS: 107 16:02:29 -178.571479 17.235725 BFGS: 108 16:02:29 -179.924614 12.070801 BFGS: 109 16:02:29 -181.605514 10.914271 BFGS: 110 16:02:29 -183.427798 9.577109 BFGS: 111 16:02:29 -185.280889 8.716634 BFGS: 112 16:02:29 -187.033249 8.277622 BFGS: 113 16:02:29 -188.418700 7.874210 BFGS: 114 16:02:29 -190.356211 8.009083 BFGS: 115 16:02:30 -192.238107 8.074144 BFGS: 116 16:02:30 -193.785279 8.133615 BFGS: 117 16:02:30 -195.157900 8.299796 BFGS: 118 16:02:30 -196.484197 8.572693 BFGS: 119 16:02:30 -197.805952 8.969695 BFGS: 120 16:02:30 -199.139762 9.516318 BFGS: 121 16:02:30 -200.483265 10.231890 BFGS: 122 16:02:30 -201.779632 11.161803 BFGS: 123 16:02:30 -203.044035 12.392232 BFGS: 124 16:02:30 -204.347168 14.018466 BFGS: 125 16:02:30 -205.626366 16.910130 BFGS: 126 16:02:30 -206.947959 21.461090 BFGS: 127 16:02:30 -208.575766 31.811109 BFGS: 128 16:02:30 -209.763580 51.030705 BFGS: 129 16:02:31 -211.051020 60.620837 BFGS: 130 16:02:31 -212.433165 62.141914 BFGS: 131 16:02:31 -214.132412 68.312340 BFGS: 132 16:02:31 -216.009710 56.699735 BFGS: 133 16:02:31 -217.879713 69.094281 BFGS: 134 16:02:31 -219.677151 52.423697 BFGS: 135 16:02:31 -221.637371 67.739854 BFGS: 136 16:02:31 -223.708612 87.024094 BFGS: 137 16:02:31 -224.315682 158.511752 BFGS: 138 16:02:31 -227.790846 370.591536 BFGS: 139 16:02:31 -229.926320 301.503061 BFGS: 140 16:02:32 -233.225864 380.300790 BFGS: 141 16:02:32 -237.643201 418.508138 BFGS: 142 16:02:32 -241.672757 69.832582 BFGS: 143 16:02:32 -247.788531 379.654067 BFGS: 144 16:02:32 -250.949856 265.500302 BFGS: 145 16:02:32 -254.338333 147.954302 BFGS: 146 16:02:32 -257.733167 89.733907 BFGS: 147 16:02:32 -261.000880 36.522589 BFGS: 148 16:02:32 -264.181464 15.804675 BFGS: 149 16:02:32 -267.338147 39.478157 BFGS: 150 16:02:32 -268.842419 321.470836 BFGS: 151 16:02:32 -269.656575 79.363538 BFGS: 152 16:02:32 -271.031150 82.370506 BFGS: 153 16:02:32 -273.462599 101.350572 BFGS: 154 16:02:33 -275.927960 101.571952 BFGS: 155 16:02:33 -278.092762 97.327445 BFGS: 156 16:02:33 -280.106606 93.193169 BFGS: 157 16:02:33 -281.963101 91.375067 BFGS: 158 16:02:33 -283.782726 85.932462 BFGS: 159 16:02:33 -285.456025 84.480534 BFGS: 160 16:02:33 -287.029975 83.364549 BFGS: 161 16:02:33 -288.512643 84.511235 BFGS: 162 16:02:33 -289.922820 83.733665 BFGS: 163 16:02:33 -291.272814 90.216665 BFGS: 164 16:02:33 -292.574545 90.522395 BFGS: 165 16:02:33 -293.827212 94.157012 BFGS: 166 16:02:34 -295.048883 94.204654 BFGS: 167 16:02:34 -296.249227 94.759048 BFGS: 168 16:02:34 -297.428888 103.648396 BFGS: 169 16:02:34 -298.599261 93.772485 BFGS: 170 16:02:34 -299.754042 93.387990 BFGS: 171 16:02:34 -300.905605 94.311328 BFGS: 172 16:02:34 -302.033132 165.381880 BFGS: 173 16:02:34 -301.716680 5544.339140 BFGS: 174 16:02:34 -302.996289 6590.508734 BFGS: 175 16:02:35 -304.279949 6750.840393 BFGS: 176 16:02:35 -305.320454 7778.951957 BFGS: 177 16:02:35 -306.507678 5653.871650 BFGS: 178 16:02:35 -307.536792 2900.107732 BFGS: 179 16:02:35 -308.499975 1410.406287 BFGS: 180 16:02:35 -309.454109 2214.579815 BFGS: 181 16:02:35 -310.436715 84.793317 BFGS: 182 16:02:35 -311.418847 2939.773765 BFGS: 183 16:02:35 -312.426957 2347.593074 BFGS: 184 16:02:35 -313.442702 470.977968 BFGS: 185 16:02:35 -314.473366 24725.634857 Minimization stalled after 186 steps. Maximum force component: 28204.5023825876 eV/Angstrom Maximum stress component: 0.5632664424714809 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[2.19525040e-01 9.75809113e-30 3.71488739e-01] [7.80474960e-01 0.00000000e+00 6.28511261e-01] [7.19525040e-01 5.00000000e-01 3.71488739e-01] [2.80474960e-01 5.00000000e-01 6.28511261e-01] [9.98384318e-01 6.08774782e-31 9.98784096e-01] [1.61568225e-03 4.04393159e-29 1.21590445e-03] [4.98384318e-01 5.00000000e-01 9.98784096e-01] [5.01615682e-01 5.00000000e-01 1.21590445e-03] [4.97854831e-01 1.98816062e-33 4.99028675e-01] [5.02145169e-01 0.00000000e+00 5.00971325e-01] [9.97854831e-01 5.00000000e-01 4.99028675e-01] [2.14516892e-03 5.00000000e-01 5.00971325e-01] [9.77951863e-01 3.97632124e-33 9.85527572e-01] [2.20481372e-02 9.38163292e-34 1.44724283e-02] [4.77951863e-01 5.00000000e-01 9.85527572e-01] [5.22048137e-01 5.00000000e-01 1.44724283e-02] [5.00000072e-01 5.96448186e-34 4.99999949e-01] [4.99999928e-01 2.78342487e-33 5.00000051e-01] [7.24419691e-08 5.00000000e-01 4.99999949e-01] [9.99999928e-01 5.00000000e-01 5.00000051e-01] [3.91472992e-01 1.98816062e-34 2.54352956e-01] [6.08527008e-01 1.59052850e-33 7.45647044e-01] [8.91472992e-01 5.00000000e-01 2.54352956e-01] [1.08527008e-01 5.00000000e-01 7.45647044e-01] [9.45561144e-02 6.56093004e-33 2.08319532e-01] [9.05443886e-01 0.00000000e+00 7.91680468e-01] [5.94556114e-01 5.00000000e-01 2.08319532e-01] [4.05443886e-01 5.00000000e-01 7.91680468e-01] [1.62058984e-01 3.97632124e-34 4.07678977e-01] [8.37941016e-01 3.57868911e-33 5.92321023e-01] [6.62058984e-01 5.00000000e-01 4.07678977e-01] [3.37941016e-01 5.00000000e-01 5.92321023e-01]] cellpar = Cell([[9.46590772546584, 1.2272549253881545e-17, -0.2557530435423556], [6.221100094521541e-18, 3.87479749075841, 4.453687076111025e-18], [-9.932338595729256, -1.3988334640381392e-18, 8.516998807594524]]) forces = [[ 7.77522357e+00 1.61578810e-17 4.15720087e+00] [-7.77522357e+00 -1.61578810e-17 -4.15720087e+00] [ 7.77522357e+00 1.61578810e-17 4.15720087e+00] [-7.77522357e+00 -1.61578810e-17 -4.15720087e+00] [-2.01550683e+01 -1.53066554e-17 8.32318408e+00] [ 2.01550683e+01 1.53066554e-17 -8.32318408e+00] [-2.01550683e+01 -1.53066554e-17 8.32318408e+00] [ 2.01550683e+01 1.53066554e-17 -8.32318408e+00] [ 1.44932808e+01 9.96413001e-18 -6.73442137e+00] [-1.44932808e+01 -9.96413001e-18 6.73442137e+00] [ 1.44932808e+01 9.96413001e-18 -6.73442137e+00] [-1.44932808e+01 -9.96413001e-18 6.73442137e+00] [ 8.70129847e+00 2.02195052e-17 6.18812988e+00] [-8.70129847e+00 -2.02195052e-17 -6.18812988e+00] [ 8.70129847e+00 2.02195052e-17 6.18812988e+00] [-8.70129847e+00 -2.02195052e-17 -6.18812988e+00] [ 1.22899526e+04 5.56441188e-14 2.82045024e+04] [-1.22899526e+04 -5.56441188e-14 -2.82045024e+04] [ 1.22899526e+04 5.56441188e-14 2.82045024e+04] [-1.22899526e+04 -5.56441188e-14 -2.82045024e+04] [-8.57406874e-01 -1.49684101e-18 -2.53656221e-01] [ 8.57406874e-01 1.49684101e-18 2.53656221e-01] [-8.57406874e-01 -1.49684101e-18 -2.53656221e-01] [ 8.57406874e-01 1.49684101e-18 2.53656221e-01] [-6.06575729e+00 9.23974566e-18 1.24551699e+01] [ 6.06575729e+00 -9.23974566e-18 -1.24551699e+01] [-6.06575729e+00 9.23974566e-18 1.24551699e+01] [ 6.06575729e+00 -9.23974566e-18 -1.24551699e+01] [-1.43539121e+00 -5.48219475e-18 -2.56349355e+00] [ 1.43539121e+00 5.48219475e-18 2.56349355e+00] [-1.43539121e+00 -5.48219475e-18 -2.56349355e+00] [ 1.43539121e+00 5.48219475e-18 2.56349355e+00]] stress = [ 5.63266442e-01 -4.80545629e-01 -4.97627279e-01 -1.07145854e-16 9.49206629e-02 -9.51883200e-19] energy per atom = -9.827292683020401 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti'] representative atom coordinates = [[0.67777366 0. 0.93997476] [0.23663462 0. 0.75558695] [0.58905053 0. 0.65561392] [0.95288855 0. 0.84297136] [0.86502552 0. 0.55827162] [0.12599049 0. 0.9565171 ] [0.77763703 0. 0.73452897] [0.05377892 0. 0.63229214]] spacegroup = 12 cell = [[9.9021, 0, 0], [0, 3.8828, 0], [0.28047693682812, 0, 9.6461231968033]] ========================================= Step Time Energy fmax BFGS: 0 16:02:38 -120.600055 5.047774 BFGS: 1 16:02:38 -122.502762 4.991452 BFGS: 2 16:02:38 -124.013436 4.880340 BFGS: 3 16:02:39 -125.227651 4.764108 BFGS: 4 16:02:39 -126.207782 4.649495 BFGS: 5 16:02:39 -127.043281 4.524589 BFGS: 6 16:02:39 -127.790997 4.398823 BFGS: 7 16:02:39 -128.472288 4.293381 BFGS: 8 16:02:39 -129.098980 4.183948 BFGS: 9 16:02:39 -129.677609 4.073243 BFGS: 10 16:02:39 -130.214634 3.960742 BFGS: 11 16:02:39 -130.714465 3.844829 BFGS: 12 16:02:39 -131.180797 3.727479 BFGS: 13 16:02:39 -131.617410 3.608823 BFGS: 14 16:02:39 -132.026794 3.487782 BFGS: 15 16:02:39 -132.407183 3.372111 BFGS: 16 16:02:39 -132.753154 3.257725 BFGS: 17 16:02:39 -133.078713 3.143107 BFGS: 18 16:02:39 -133.388449 3.027349 BFGS: 19 16:02:39 -133.681786 2.910074 BFGS: 20 16:02:39 -133.959084 2.791196 BFGS: 21 16:02:39 -134.218192 2.678118 BFGS: 22 16:02:39 -134.459326 2.553197 BFGS: 23 16:02:39 -134.685920 2.425870 BFGS: 24 16:02:39 -134.897427 2.301054 BFGS: 25 16:02:39 -135.092445 2.179346 BFGS: 26 16:02:39 -135.270826 2.057490 BFGS: 27 16:02:39 -135.433282 1.933602 BFGS: 28 16:02:39 -135.579649 1.807523 BFGS: 29 16:02:39 -135.710653 1.681155 BFGS: 30 16:02:39 -135.827214 1.554962 BFGS: 31 16:02:39 -135.930796 1.433552 BFGS: 32 16:02:39 -136.024723 1.316326 BFGS: 33 16:02:40 -136.110958 1.203014 BFGS: 34 16:02:40 -136.190567 1.095630 BFGS: 35 16:02:40 -136.264612 0.995631 BFGS: 36 16:02:40 -136.333737 0.903912 BFGS: 37 16:02:40 -136.399804 0.814658 BFGS: 38 16:02:40 -136.463945 0.726769 BFGS: 39 16:02:40 -136.526892 0.640228 BFGS: 40 16:02:40 -136.588718 0.554059 BFGS: 41 16:02:41 -136.649470 0.468615 BFGS: 42 16:02:41 -136.709165 0.444298 BFGS: 43 16:02:41 -136.767815 0.454901 BFGS: 44 16:02:41 -136.825421 0.463366 BFGS: 45 16:02:41 -136.881637 0.462255 BFGS: 46 16:02:41 -136.936309 0.461180 BFGS: 47 16:02:41 -136.990081 0.460200 BFGS: 48 16:02:41 -137.043049 0.459871 BFGS: 49 16:02:41 -137.095339 0.480204 BFGS: 50 16:02:41 -137.146427 0.473279 BFGS: 51 16:02:41 -137.195427 0.461533 BFGS: 52 16:02:41 -137.239934 0.524048 BFGS: 53 16:02:41 -137.281425 0.616586 BFGS: 54 16:02:41 -137.331798 0.706711 BFGS: 55 16:02:41 -137.401283 0.733056 BFGS: 56 16:02:41 -137.496711 0.623902 BFGS: 57 16:02:41 -137.592372 0.467644 BFGS: 58 16:02:42 -137.652229 0.477629 BFGS: 59 16:02:42 -137.697863 0.454180 BFGS: 60 16:02:42 -137.740232 0.381555 BFGS: 61 16:02:42 -137.776229 0.405417 BFGS: 62 16:02:42 -137.807000 0.376761 BFGS: 63 16:02:42 -137.843111 0.306292 BFGS: 64 16:02:42 -137.855199 0.267533 BFGS: 65 16:02:42 -137.872184 0.220551 BFGS: 66 16:02:42 -137.889061 0.214247 BFGS: 67 16:02:42 -137.907245 0.159875 BFGS: 68 16:02:42 -137.917578 0.159440 BFGS: 69 16:02:42 -137.926314 0.179560 BFGS: 70 16:02:42 -137.935425 0.167443 BFGS: 71 16:02:42 -137.942938 0.125255 BFGS: 72 16:02:42 -137.947529 0.130209 BFGS: 73 16:02:42 -137.950376 0.102922 BFGS: 74 16:02:42 -137.954095 0.143183 BFGS: 75 16:02:42 -137.960972 0.178526 BFGS: 76 16:02:42 -137.970426 0.153270 BFGS: 77 16:02:42 -137.978634 0.149642 BFGS: 78 16:02:42 -137.985453 0.116376 BFGS: 79 16:02:42 -137.992013 0.163113 BFGS: 80 16:02:42 -137.998678 0.270216 BFGS: 81 16:02:42 -138.017003 0.253513 BFGS: 82 16:02:42 -138.034977 0.248780 BFGS: 83 16:02:43 -138.051524 0.255441 BFGS: 84 16:02:43 -138.068050 0.293255 BFGS: 85 16:02:43 -138.091091 0.340127 BFGS: 86 16:02:43 -138.079496 0.612006 BFGS: 87 16:02:43 -138.114920 0.604495 BFGS: 88 16:02:43 -138.146020 0.600829 BFGS: 89 16:02:43 -138.175204 0.597815 BFGS: 90 16:02:43 -138.205076 0.588251 BFGS: 91 16:02:43 -138.233682 0.575352 BFGS: 92 16:02:43 -138.264936 0.609178 BFGS: 93 16:02:43 -138.300031 0.664955 BFGS: 94 16:02:43 -138.358496 0.721218 BFGS: 95 16:02:43 -138.434326 0.782619 BFGS: 96 16:02:43 -138.526567 0.838064 BFGS: 97 16:02:43 -138.637889 0.871559 BFGS: 98 16:02:43 -138.778604 0.892398 BFGS: 99 16:02:43 -138.960405 0.909310 BFGS: 100 16:02:43 -139.195122 0.919788 BFGS: 101 16:02:43 -139.501099 0.920996 BFGS: 102 16:02:43 -139.911382 0.908279 BFGS: 103 16:02:43 -140.487885 1.067700 BFGS: 104 16:02:43 -141.280189 1.287712 BFGS: 105 16:02:43 -142.013962 1.603201 BFGS: 106 16:02:43 -142.622358 1.800598 BFGS: 107 16:02:43 -143.120679 2.008021 BFGS: 108 16:02:44 -143.760724 2.118358 BFGS: 109 16:02:44 -144.265235 2.163874 BFGS: 110 16:02:44 -144.726476 2.181566 BFGS: 111 16:02:44 -145.184487 2.331021 BFGS: 112 16:02:44 -145.674568 2.523087 BFGS: 113 16:02:44 -146.205111 2.518883 BFGS: 114 16:02:44 -146.782117 2.513453 BFGS: 115 16:02:44 -147.371620 2.536092 BFGS: 116 16:02:44 -147.984997 2.554949 BFGS: 117 16:02:44 -148.681458 2.558430 BFGS: 118 16:02:44 -149.474618 2.565700 BFGS: 119 16:02:44 -150.463824 5.422483 BFGS: 120 16:02:44 -151.127938 4.696991 BFGS: 121 16:02:44 -152.211336 3.948761 BFGS: 122 16:02:44 -153.427087 4.695238 BFGS: 123 16:02:44 -154.985235 4.205914 BFGS: 124 16:02:44 -156.715299 3.847353 BFGS: 125 16:02:44 -158.852013 4.271047 BFGS: 126 16:02:44 -160.714508 4.198474 BFGS: 127 16:02:44 -162.198805 6.953946 BFGS: 128 16:02:45 -163.407985 8.054728 BFGS: 129 16:02:45 -164.473027 4.202881 BFGS: 130 16:02:45 -165.566753 5.453890 BFGS: 131 16:02:45 -166.500153 6.410764 BFGS: 132 16:02:45 -167.849424 7.134168 BFGS: 133 16:02:45 -169.004303 7.207048 BFGS: 134 16:02:45 -170.216919 7.255580 BFGS: 135 16:02:45 -171.499424 7.286151 BFGS: 136 16:02:45 -172.828912 7.307464 BFGS: 137 16:02:45 -174.194841 7.322219 BFGS: 138 16:02:45 -175.712332 7.519766 BFGS: 139 16:02:45 -177.147585 7.616454 BFGS: 140 16:02:45 -178.280165 7.404056 BFGS: 141 16:02:45 -179.034446 7.452545 BFGS: 142 16:02:45 -179.786505 7.565309 BFGS: 143 16:02:45 -180.572342 7.639793 BFGS: 144 16:02:45 -181.257879 7.672922 BFGS: 145 16:02:45 -181.880248 7.685491 BFGS: 146 16:02:45 -182.455259 7.686381 BFGS: 147 16:02:46 -183.014690 7.709850 BFGS: 148 16:02:46 -184.251949 8.084380 BFGS: 149 16:02:46 -185.208020 7.650301 BFGS: 150 16:02:46 -186.161610 7.590721 BFGS: 151 16:02:46 -186.860175 7.436538 BFGS: 152 16:02:46 -187.713089 7.351312 BFGS: 153 16:02:46 -188.604957 7.428739 BFGS: 154 16:02:46 -189.525675 7.531439 BFGS: 155 16:02:46 -190.506515 7.615563 BFGS: 156 16:02:46 -191.563360 7.713525 BFGS: 157 16:02:46 -192.717751 7.834982 BFGS: 158 16:02:46 -193.948112 7.848123 BFGS: 159 16:02:46 -194.766709 12.261847 BFGS: 160 16:02:46 -195.773974 88.320011 BFGS: 161 16:02:46 -196.279535 38.033569 BFGS: 162 16:02:46 -197.282402 25.679938 BFGS: 163 16:02:46 -198.365108 24.616076 BFGS: 164 16:02:47 -199.376576 20.542357 BFGS: 165 16:02:47 -200.352469 17.566839 BFGS: 166 16:02:47 -201.321163 15.528103 BFGS: 167 16:02:47 -202.289297 14.128191 BFGS: 168 16:02:47 -203.253681 13.210033 BFGS: 169 16:02:47 -204.217914 12.605489 BFGS: 170 16:02:47 -205.178971 12.195452 BFGS: 171 16:02:47 -206.133553 11.934335 BFGS: 172 16:02:47 -207.080260 11.784803 BFGS: 173 16:02:47 -208.020135 11.718917 BFGS: 174 16:02:47 -208.955633 11.719920 BFGS: 175 16:02:47 -209.899680 11.721140 BFGS: 176 16:02:47 -210.847185 11.689410 BFGS: 177 16:02:47 -211.787695 11.662660 BFGS: 178 16:02:47 -212.735692 11.664311 BFGS: 179 16:02:47 -213.681788 11.718378 BFGS: 180 16:02:47 -214.621469 11.830412 BFGS: 181 16:02:47 -215.550837 11.996143 BFGS: 182 16:02:47 -216.458998 12.232310 BFGS: 183 16:02:47 -217.337454 12.564776 BFGS: 184 16:02:47 -218.184026 13.026538 BFGS: 185 16:02:47 -219.025011 13.618385 BFGS: 186 16:02:48 -219.890011 14.340318 BFGS: 187 16:02:48 -220.767356 15.234786 BFGS: 188 16:02:48 -221.655796 16.317492 BFGS: 189 16:02:48 -222.569936 17.666488 BFGS: 190 16:02:48 -223.515106 19.289640 BFGS: 191 16:02:48 -224.497259 21.017826 BFGS: 192 16:02:48 -225.538697 21.719272 BFGS: 193 16:02:48 -226.664972 11.156652 BFGS: 194 16:02:48 -227.474962 262.194456 BFGS: 195 16:02:48 -228.399374 203.975608 BFGS: 196 16:02:48 -229.178413 250.537737 BFGS: 197 16:02:48 -229.989817 235.629737 BFGS: 198 16:02:48 -230.793981 251.488083 BFGS: 199 16:02:48 -231.635472 194.275584 BFGS: 200 16:02:48 -231.506616 2006.571933 BFGS: 201 16:02:48 -232.643354 1374.293647 BFGS: 202 16:02:49 -233.610530 660.995672 BFGS: 203 16:02:49 -234.305194 10.217300 BFGS: 204 16:02:49 -234.932777 48.947141 BFGS: 205 16:02:49 -235.587678 31.818807 BFGS: 206 16:02:49 -236.262126 53.775759 BFGS: 207 16:02:49 -236.947963 38.655719 BFGS: 208 16:02:49 -237.635335 50.451513 BFGS: 209 16:02:49 -238.318861 43.647356 BFGS: 210 16:02:49 -238.987558 49.042685 BFGS: 211 16:02:49 -239.647953 50.849005 BFGS: 212 16:02:49 -240.302417 62.771510 BFGS: 213 16:02:49 -240.936072 56.722868 BFGS: 214 16:02:49 -241.562180 58.330309 BFGS: 215 16:02:49 -242.158471 74.171110 BFGS: 216 16:02:49 -242.759558 68.841930 BFGS: 217 16:02:49 -243.305057 73.514784 BFGS: 218 16:02:49 -243.840943 54.145407 BFGS: 219 16:02:49 -244.337409 35.937848 BFGS: 220 16:02:49 -244.794097 22.748278 BFGS: 221 16:02:49 -245.105794 59.590698 BFGS: 222 16:02:49 -245.186270 31.408347 BFGS: 223 16:02:49 -245.973549 882.121236 BFGS: 224 16:02:50 -246.320133 232.369340 BFGS: 225 16:02:50 -246.657103 163.073273 BFGS: 226 16:02:50 -246.980395 100.727771 BFGS: 227 16:02:50 -247.304810 71.652896 BFGS: 228 16:02:50 -247.629537 44.242702 BFGS: 229 16:02:50 -247.954992 42.162691 BFGS: 230 16:02:50 -248.286174 46.687187 BFGS: 231 16:02:50 -248.644231 87.299656 BFGS: 232 16:02:50 -248.524534 240.657310 BFGS: 233 16:02:50 -248.781624 345.416848 BFGS: 234 16:02:50 -249.169105 337.811952 BFGS: 235 16:02:50 -249.551408 336.253404 BFGS: 236 16:02:50 -249.928985 335.615520 BFGS: 237 16:02:50 -250.304337 335.100146 BFGS: 238 16:02:50 -250.677915 332.606443 BFGS: 239 16:02:50 -251.047971 325.888097 BFGS: 240 16:02:50 -251.415300 312.981250 BFGS: 241 16:02:50 -251.808712 299.518750 BFGS: 242 16:02:50 -252.207228 286.366150 BFGS: 243 16:02:50 -252.608449 273.882692 BFGS: 244 16:02:50 -253.011623 262.335530 BFGS: 245 16:02:50 -253.416552 251.503291 BFGS: 246 16:02:50 -253.823327 240.772259 BFGS: 247 16:02:50 -254.231831 229.977540 BFGS: 248 16:02:51 -254.641034 219.365166 BFGS: 249 16:02:51 -255.048067 209.452708 BFGS: 250 16:02:51 -255.449509 199.851073 BFGS: 251 16:02:51 -255.845208 188.464951 BFGS: 252 16:02:51 -256.236476 176.358095 BFGS: 253 16:02:51 -256.626009 165.943947 BFGS: 254 16:02:51 -257.018940 160.420751 BFGS: 255 16:02:51 -257.428139 169.071153 BFGS: 256 16:02:51 -258.002398 404.712026 BFGS: 257 16:02:51 -258.088227 391.895531 BFGS: 258 16:02:51 -258.500997 549.554028 BFGS: 259 16:02:51 -258.914665 237.212839 BFGS: 260 16:02:51 -259.321841 90.427615 BFGS: 261 16:02:51 -259.765903 356.556946 BFGS: 262 16:02:51 -260.208863 673.501827 BFGS: 263 16:02:51 -260.639800 1007.386380 BFGS: 264 16:02:51 -261.054881 1303.233072 BFGS: 265 16:02:51 -261.464397 1487.113751 BFGS: 266 16:02:51 -261.879293 1559.263424 BFGS: 267 16:02:51 -262.326590 1538.434481 BFGS: 268 16:02:51 -262.821182 1472.392939 BFGS: 269 16:02:51 -263.360845 1396.547570 BFGS: 270 16:02:51 -263.938730 1326.160708 BFGS: 271 16:02:51 -264.547723 1265.741184 BFGS: 272 16:02:52 -265.187076 1214.854875 BFGS: 273 16:02:52 -265.855119 1171.354470 BFGS: 274 16:02:52 -266.544562 1134.167918 BFGS: 275 16:02:52 -267.248341 1101.891206 BFGS: 276 16:02:52 -267.958609 1073.261860 BFGS: 277 16:02:52 -268.668189 1046.990714 BFGS: 278 16:02:52 -269.373913 1021.725693 BFGS: 279 16:02:52 -270.078547 996.486791 BFGS: 280 16:02:52 -270.782793 971.117592 BFGS: 281 16:02:52 -271.485996 945.618088 BFGS: 282 16:02:52 -272.185200 920.240941 BFGS: 283 16:02:52 -272.881541 895.062318 BFGS: 284 16:02:52 -273.576450 870.474598 BFGS: 285 16:02:52 -274.266297 848.097884 BFGS: 286 16:02:52 -274.962095 827.126647 BFGS: 287 16:02:52 -275.668089 806.211158 BFGS: 288 16:02:52 -276.384551 786.328921 BFGS: 289 16:02:52 -277.037702 773.227861 BFGS: 290 16:02:52 -277.755497 752.639989 BFGS: 291 16:02:52 -278.473572 731.627282 BFGS: 292 16:02:53 -279.193104 710.620195 BFGS: 293 16:02:53 -279.801053 685.270032 BFGS: 294 16:02:53 -280.464281 659.405731 BFGS: 295 16:02:53 -281.116382 635.128482 BFGS: 296 16:02:53 -281.762765 611.866946 BFGS: 297 16:02:53 -282.404869 589.450632 BFGS: 298 16:02:53 -283.043949 567.871716 BFGS: 299 16:02:53 -283.681255 547.144104 BFGS: 300 16:02:53 -284.318253 527.313139 BFGS: 301 16:02:53 -284.956280 508.296798 BFGS: 302 16:02:53 -285.602372 490.537666 BFGS: 303 16:02:53 -286.278848 475.257016 BFGS: 304 16:02:53 -287.106672 469.454056 BFGS: 305 16:02:53 -288.068865 475.174251 BFGS: 306 16:02:53 -289.130272 465.344326 BFGS: 307 16:02:53 -289.955921 455.236508 BFGS: 308 16:02:53 -290.740276 442.819464 BFGS: 309 16:02:53 -291.590145 422.982065 BFGS: 310 16:02:53 -292.600700 383.536286 BFGS: 311 16:02:54 -293.409527 381.753425 BFGS: 312 16:02:54 -294.340515 382.936736 BFGS: 313 16:02:54 -295.570734 397.579297 BFGS: 314 16:02:54 -296.747057 429.787829 BFGS: 315 16:02:54 -297.891191 534.858359 BFGS: 316 16:02:54 -299.286646 459.712124 BFGS: 317 16:02:54 -300.470958 450.415869 BFGS: 318 16:02:54 -301.612048 450.117552 BFGS: 319 16:02:54 -302.725988 453.194593 BFGS: 320 16:02:54 -303.817769 457.963096 BFGS: 321 16:02:54 -304.890113 463.753428 BFGS: 322 16:02:54 -305.944443 470.253465 BFGS: 323 16:02:54 -306.981853 477.291362 BFGS: 324 16:02:54 -308.003319 484.750630 BFGS: 325 16:02:54 -309.008899 492.548785 BFGS: 326 16:02:54 -310.002134 500.196576 BFGS: 327 16:02:54 -310.984898 507.765862 BFGS: 328 16:02:54 -311.958638 515.341883 BFGS: 329 16:02:54 -312.924221 522.940932 BFGS: 330 16:02:54 -313.882611 530.538433 BFGS: 331 16:02:54 -314.833955 538.125104 BFGS: 332 16:02:54 -315.777786 545.657697 BFGS: 333 16:02:54 -316.712748 553.078302 BFGS: 334 16:02:54 -317.635733 560.318732 BFGS: 335 16:02:54 -318.540647 567.286591 BFGS: 336 16:02:54 -319.423788 573.943195 BFGS: 337 16:02:54 -320.281213 580.277253 BFGS: 338 16:02:54 -321.110721 586.323219 BFGS: 339 16:02:54 -321.919275 592.351113 BFGS: 340 16:02:55 -322.717678 598.670666 BFGS: 341 16:02:55 -323.509733 605.304251 BFGS: 342 16:02:55 -324.295182 612.215240 BFGS: 343 16:02:55 -325.024906 619.006306 BFGS: 344 16:02:55 -326.180631 628.324544 BFGS: 345 16:02:55 -327.309839 637.363951 BFGS: 346 16:02:55 -328.381175 643.441833 BFGS: 347 16:02:55 -329.315624 652.524295 BFGS: 348 16:02:55 -330.261299 662.208036 BFGS: 349 16:02:55 -331.205430 672.479590 BFGS: 350 16:02:55 -332.155395 683.145175 BFGS: 351 16:02:55 -333.083014 693.677776 BFGS: 352 16:02:55 -334.008340 703.902575 BFGS: 353 16:02:55 -335.239897 718.268289 BFGS: 354 16:02:55 -336.244135 716.310249 BFGS: 355 16:02:55 -337.258109 716.703466 BFGS: 356 16:02:55 -338.318175 717.643435 BFGS: 357 16:02:55 -339.427948 719.131595 BFGS: 358 16:02:55 -340.648601 719.113643 BFGS: 359 16:02:55 -341.870038 719.234272 BFGS: 360 16:02:55 -343.097088 719.554486 BFGS: 361 16:02:55 -344.330365 719.812956 BFGS: 362 16:02:55 -345.564053 719.042315 BFGS: 363 16:02:55 -346.795753 716.202918 BFGS: 364 16:02:55 -348.026773 710.204054 BFGS: 365 16:02:55 -349.248687 700.226175 BFGS: 366 16:02:55 -350.462905 685.137352 BFGS: 367 16:02:55 -351.664904 663.446176 BFGS: 368 16:02:55 -352.845873 633.650027 BFGS: 369 16:02:55 -353.984217 597.028442 BFGS: 370 16:02:55 -355.066744 553.606345 BFGS: 371 16:02:55 -356.103764 500.952283 BFGS: 372 16:02:55 -357.108064 439.291053 BFGS: 373 16:02:55 -358.095974 367.749671 BFGS: 374 16:02:55 -359.099480 282.829907 BFGS: 375 16:02:55 -359.963394 223.505546 BFGS: 376 16:02:55 -356.501075 627.576554 BFGS: 377 16:02:55 -358.475166 1865.872176 BFGS: 378 16:02:55 -359.583829 1152.042909 BFGS: 379 16:02:55 -361.764646 1035.752373 BFGS: 380 16:02:55 -364.252952 1461.770895 BFGS: 381 16:02:55 -365.741742 2781.114225 BFGS: 382 16:02:55 -367.482011 1769.752155 BFGS: 383 16:02:55 -367.936459 367.307854 BFGS: 384 16:02:55 -369.112488 196.806003 BFGS: 385 16:02:55 -369.921276 138.812380 BFGS: 386 16:02:55 -370.640959 104.575742 BFGS: 387 16:02:55 -371.341612 205.061610 BFGS: 388 16:02:55 -372.051750 59.335369 BFGS: 389 16:02:55 -372.686878 3515.261175 Minimization stalled after 390 steps. Maximum force component: 2976.5011684238607 eV/Angstrom Maximum stress component: 1.3547259049171456 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[7.39349059e-01 6.27592102e-29 9.10713689e-03] [2.60650941e-01 0.00000000e+00 9.90892863e-01] [2.39349059e-01 5.00000000e-01 9.10713689e-03] [7.60650941e-01 5.00000000e-01 9.90892863e-01] [2.26724358e-01 0.00000000e+00 5.19733098e-01] [7.73275642e-01 4.69605613e-29 4.80266902e-01] [7.26724358e-01 5.00000000e-01 5.19733098e-01] [2.73275642e-01 5.00000000e-01 4.80266902e-01] [7.72081950e-01 4.51314117e-32 4.81151839e-01] [2.27918050e-01 3.18574671e-32 5.18848161e-01] [2.72081950e-01 5.00000000e-01 4.81151839e-01] [7.27918050e-01 5.00000000e-01 5.18848161e-01] [7.40158363e-01 5.30957785e-32 9.00407194e-03] [2.59841637e-01 6.88585878e-33 9.90995928e-01] [2.40158363e-01 5.00000000e-01 9.00407194e-03] [7.59841637e-01 5.00000000e-01 9.90995928e-01] [7.72082824e-01 2.92026782e-32 4.81151424e-01] [2.27917176e-01 9.02628235e-32 5.18848576e-01] [2.72082824e-01 5.00000000e-01 4.81151424e-01] [7.27917176e-01 5.00000000e-01 5.18848576e-01] [9.74379275e-01 2.12383114e-32 8.55271490e-01] [2.56207253e-02 3.18574671e-32 1.44728510e-01] [4.74379275e-01 5.00000000e-01 8.55271490e-01] [5.25620725e-01 5.00000000e-01 1.44728510e-01] [8.25284358e-01 6.90245121e-32 7.27102128e-01] [1.74715642e-01 4.51314117e-32 2.72897872e-01] [3.25284358e-01 5.00000000e-01 7.27102128e-01] [6.74715642e-01 5.00000000e-01 2.72897872e-01] [1.09546029e-01 7.96436678e-32 6.64859330e-01] [8.90453971e-01 3.18574671e-32 3.35140670e-01] [6.09546029e-01 5.00000000e-01 6.64859330e-01] [3.90453971e-01 5.00000000e-01 3.35140670e-01]] cellpar = Cell([[10.357945982457784, 4.093932149433788e-17, 0.6403912880807962], [2.320192706235706e-17, 2.3214560531976773, 4.250852246960961e-17], [1.2177050338138526, 1.166853647505417e-16, 8.779517543560646]]) forces = [[ 3.63514257e-01 -5.86217110e-16 -4.56999170e+01] [-3.63514257e-01 5.86217110e-16 4.56999170e+01] [ 3.63514257e-01 -5.86217110e-16 -4.56999170e+01] [-3.63514257e-01 5.86217110e-16 4.56999170e+01] [-9.93994313e+00 -4.27300920e-16 -3.08039441e+01] [ 9.93994313e+00 4.27300920e-16 3.08039441e+01] [-9.93994313e+00 -4.27300920e-16 -3.08039441e+01] [ 9.93994313e+00 4.27300920e-16 3.08039441e+01] [-2.97650117e+03 2.14171185e-14 2.39766846e+03] [ 2.97650117e+03 -2.14171185e-14 -2.39766846e+03] [-2.97650117e+03 2.14171185e-14 2.39766846e+03] [ 2.97650117e+03 -2.14171185e-14 -2.39766846e+03] [-1.25155144e+00 4.91371938e-16 3.85386774e+01] [ 1.25155144e+00 -4.91371938e-16 -3.85386774e+01] [-1.25155144e+00 4.91371938e-16 3.85386774e+01] [ 1.25155144e+00 -4.91371938e-16 -3.85386774e+01] [ 2.95461878e+03 -2.17691485e-14 -2.41968177e+03] [-2.95461878e+03 2.17691485e-14 2.41968177e+03] [ 2.95461878e+03 -2.17691485e-14 -2.41968177e+03] [-2.95461878e+03 2.17691485e-14 2.41968177e+03] [-6.68982850e+00 7.21902680e-17 7.26041619e+00] [ 6.68982850e+00 -7.21902680e-17 -7.26041619e+00] [-6.68982850e+00 7.21902680e-17 7.26041619e+00] [ 6.68982850e+00 -7.21902680e-17 -7.26041619e+00] [-2.30578837e+00 5.29248121e-17 4.68433305e+00] [ 2.30578837e+00 -5.29248121e-17 -4.68433305e+00] [-2.30578837e+00 5.29248121e-17 4.68433305e+00] [ 2.30578837e+00 -5.29248121e-17 -4.68433305e+00] [-8.83210682e+00 -1.01926345e-17 1.37696328e+00] [ 8.83210682e+00 1.01926345e-17 -1.37696328e+00] [-8.83210682e+00 -1.01926345e-17 1.37696328e+00] [ 8.83210682e+00 1.01926345e-17 -1.37696328e+00]] stress = [ 7.98687820e-01 1.35472590e+00 1.01331980e-01 9.70452909e-19 -1.13060896e-01 -7.17901868e-18] energy per atom = -11.646464941493802 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti'] representative atom coordinates = [[0.76579126 0. 0.24833842] [0.95572936 0. 0.84609256] [0.88066347 0. 0.56667076] [0.68346737 0. 0.93660383] [0.59583834 0. 0.65132436] [0.22332117 0. 0.26348915] [0.86392289 0. 0.04747497] [0.93788091 0. 0.36681547]] spacegroup = 12 cell = [[10.2754, 0, 0], [0, 3.9253, 0], [0.13332295796406, 0, 9.5814724728968]] ========================================= Step Time Energy fmax BFGS: 0 16:02:58 -119.707216 4.915963 BFGS: 1 16:02:58 -121.415269 4.621293 BFGS: 2 16:02:58 -122.900868 4.444262 BFGS: 3 16:02:58 -124.174698 4.359446 BFGS: 4 16:02:58 -125.266747 4.268044 BFGS: 5 16:02:58 -126.224463 4.172328 BFGS: 6 16:02:58 -127.082802 4.101433 BFGS: 7 16:02:58 -127.855663 4.029732 BFGS: 8 16:02:58 -128.557028 3.951001 BFGS: 9 16:02:58 -129.189667 3.845508 BFGS: 10 16:02:58 -129.755342 3.749679 BFGS: 11 16:02:58 -130.280967 3.656568 BFGS: 12 16:02:58 -130.774711 3.561407 BFGS: 13 16:02:58 -131.239548 3.459761 BFGS: 14 16:02:58 -131.673333 3.350160 BFGS: 15 16:02:58 -132.062228 3.233844 BFGS: 16 16:02:58 -132.420985 3.116208 BFGS: 17 16:02:58 -132.755463 2.997870 BFGS: 18 16:02:59 -133.068502 2.875000 BFGS: 19 16:02:59 -133.362021 2.754122 BFGS: 20 16:02:59 -133.638064 2.636702 BFGS: 21 16:02:59 -133.897939 2.519853 BFGS: 22 16:02:59 -134.142658 2.404735 BFGS: 23 16:02:59 -134.373161 2.290847 BFGS: 24 16:02:59 -134.590113 2.177990 BFGS: 25 16:02:59 -134.793739 2.065653 BFGS: 26 16:02:59 -134.984146 1.953734 BFGS: 27 16:02:59 -135.161727 1.840920 BFGS: 28 16:02:59 -135.326524 1.727592 BFGS: 29 16:02:59 -135.478367 1.613935 BFGS: 30 16:02:59 -135.617258 1.500332 BFGS: 31 16:02:59 -135.743404 1.387003 BFGS: 32 16:02:59 -135.857087 1.277378 BFGS: 33 16:02:59 -135.960459 1.177802 BFGS: 34 16:02:59 -136.054563 1.076229 BFGS: 35 16:02:59 -136.139342 0.971570 BFGS: 36 16:02:59 -136.214971 0.866777 BFGS: 37 16:02:59 -136.283365 0.769049 BFGS: 38 16:02:59 -136.346381 0.676140 BFGS: 39 16:02:59 -136.404717 0.584428 BFGS: 40 16:02:59 -136.458709 0.495031 BFGS: 41 16:03:00 -136.508606 0.409245 BFGS: 42 16:03:00 -136.554580 0.328890 BFGS: 43 16:03:00 -136.596451 0.314563 BFGS: 44 16:03:00 -136.633639 0.299259 BFGS: 45 16:03:00 -136.666710 0.274960 BFGS: 46 16:03:00 -136.696195 0.290960 BFGS: 47 16:03:00 -136.722490 0.307604 BFGS: 48 16:03:00 -136.748102 0.317942 BFGS: 49 16:03:00 -136.773090 0.370207 BFGS: 50 16:03:00 -136.796518 0.412713 BFGS: 51 16:03:00 -136.822375 0.452049 BFGS: 52 16:03:00 -136.848586 0.447176 BFGS: 53 16:03:00 -136.887920 0.359252 BFGS: 54 16:03:00 -136.922193 0.279955 BFGS: 55 16:03:00 -136.951977 0.282772 BFGS: 56 16:03:00 -136.985261 0.284182 BFGS: 57 16:03:01 -137.038463 0.450912 BFGS: 58 16:03:01 -137.170996 0.637862 BFGS: 59 16:03:01 -137.342064 0.753191 BFGS: 60 16:03:01 -137.543212 0.883626 BFGS: 61 16:03:01 -137.841001 1.008161 BFGS: 62 16:03:01 -138.231241 1.160683 BFGS: 63 16:03:01 -138.681034 1.276485 BFGS: 64 16:03:01 -139.180066 1.322059 BFGS: 65 16:03:01 -139.694216 1.359225 BFGS: 66 16:03:01 -140.234182 1.293910 BFGS: 67 16:03:01 -140.737495 1.202281 BFGS: 68 16:03:01 -141.254651 1.164467 BFGS: 69 16:03:01 -141.622091 1.219349 BFGS: 70 16:03:01 -142.046640 1.283603 BFGS: 71 16:03:01 -142.361371 1.320711 BFGS: 72 16:03:01 -142.667456 1.357380 BFGS: 73 16:03:01 -142.938854 1.378938 BFGS: 74 16:03:01 -143.203561 1.394339 BFGS: 75 16:03:02 -143.454182 1.402575 BFGS: 76 16:03:02 -143.697144 1.407032 BFGS: 77 16:03:02 -143.932455 1.407187 BFGS: 78 16:03:02 -144.161319 1.402553 BFGS: 79 16:03:02 -144.384164 1.392648 BFGS: 80 16:03:02 -144.595986 1.376234 BFGS: 81 16:03:02 -144.804301 1.355322 BFGS: 82 16:03:02 -145.007921 1.329434 BFGS: 83 16:03:02 -145.207854 1.296443 BFGS: 84 16:03:02 -145.404659 1.317962 BFGS: 85 16:03:02 -145.601397 1.343453 BFGS: 86 16:03:02 -145.794792 1.370638 BFGS: 87 16:03:02 -145.989135 1.391311 BFGS: 88 16:03:02 -146.184364 1.406070 BFGS: 89 16:03:02 -146.360127 1.418240 BFGS: 90 16:03:02 -146.536547 1.427859 BFGS: 91 16:03:02 -146.718608 1.434102 BFGS: 92 16:03:02 -146.906377 1.437664 BFGS: 93 16:03:02 -147.087528 1.440158 BFGS: 94 16:03:02 -147.273629 1.441836 BFGS: 95 16:03:03 -147.565419 1.450059 BFGS: 96 16:03:03 -147.862774 1.454824 BFGS: 97 16:03:03 -148.221248 1.464241 BFGS: 98 16:03:03 -148.538445 1.465739 BFGS: 99 16:03:03 -148.821403 1.453882 BFGS: 100 16:03:03 -149.114827 1.435391 BFGS: 101 16:03:03 -149.412010 1.411078 BFGS: 102 16:03:03 -149.720605 1.403521 BFGS: 103 16:03:03 -150.027248 1.422862 BFGS: 104 16:03:03 -150.351058 1.436047 BFGS: 105 16:03:03 -150.671177 1.423034 BFGS: 106 16:03:03 -150.977354 1.378115 BFGS: 107 16:03:03 -151.271960 1.286620 BFGS: 108 16:03:03 -151.570214 1.178749 BFGS: 109 16:03:03 -151.871192 1.058391 BFGS: 110 16:03:03 -152.140439 0.944209 BFGS: 111 16:03:03 -152.393914 1.085753 BFGS: 112 16:03:03 -152.632070 1.209009 BFGS: 113 16:03:04 -152.853677 1.307845 BFGS: 114 16:03:04 -153.065155 1.392908 BFGS: 115 16:03:04 -153.262211 1.470851 BFGS: 116 16:03:04 -153.456212 1.559359 BFGS: 117 16:03:04 -153.644525 1.653296 BFGS: 118 16:03:04 -153.827919 1.753597 BFGS: 119 16:03:04 -154.011206 1.857923 BFGS: 120 16:03:04 -154.199941 1.960257 BFGS: 121 16:03:04 -154.388254 2.049152 BFGS: 122 16:03:04 -154.583960 2.120995 BFGS: 123 16:03:04 -154.783606 2.263238 BFGS: 124 16:03:04 -155.025488 2.411614 BFGS: 125 16:03:04 -155.303360 2.529009 BFGS: 126 16:03:04 -155.613303 2.612106 BFGS: 127 16:03:04 -155.945012 2.679802 BFGS: 128 16:03:04 -156.306547 2.728775 BFGS: 129 16:03:05 -156.704526 2.758642 BFGS: 130 16:03:05 -157.142393 2.771432 BFGS: 131 16:03:05 -157.614659 2.767266 BFGS: 132 16:03:05 -158.118498 2.747391 BFGS: 133 16:03:05 -158.653373 2.712850 BFGS: 134 16:03:05 -159.233815 2.684273 BFGS: 135 16:03:05 -159.878615 2.654949 BFGS: 136 16:03:05 -160.582449 2.620192 BFGS: 137 16:03:05 -161.383446 2.588854 BFGS: 138 16:03:05 -162.343424 2.565741 BFGS: 139 16:03:05 -163.538787 2.555493 BFGS: 140 16:03:05 -165.112801 2.822645 BFGS: 141 16:03:05 -166.837022 3.560224 BFGS: 142 16:03:06 -168.497449 3.642802 BFGS: 143 16:03:06 -170.059479 3.180682 BFGS: 144 16:03:06 -171.573949 2.454704 BFGS: 145 16:03:06 -173.059069 2.299833 BFGS: 146 16:03:06 -174.313230 2.803230 BFGS: 147 16:03:06 -175.370820 3.370553 BFGS: 148 16:03:06 -176.373273 4.093677 BFGS: 149 16:03:06 -177.344205 4.486545 BFGS: 150 16:03:06 -178.209690 4.406535 BFGS: 151 16:03:07 -179.199001 12.085596 BFGS: 152 16:03:07 -179.396049 5.093878 BFGS: 153 16:03:07 -180.572027 17.257897 BFGS: 154 16:03:07 -181.614762 16.234238 BFGS: 155 16:03:07 -182.919072 15.660879 BFGS: 156 16:03:07 -184.700618 22.376739 BFGS: 157 16:03:07 -186.139847 22.269621 BFGS: 158 16:03:07 -186.632153 58.391788 BFGS: 159 16:03:07 -187.847350 48.849560 BFGS: 160 16:03:07 -189.432804 19.970565 BFGS: 161 16:03:07 -190.615423 33.038866 BFGS: 162 16:03:08 -191.940522 35.050646 BFGS: 163 16:03:08 -192.863938 4.820717 BFGS: 164 16:03:08 -193.701964 5.922108 BFGS: 165 16:03:08 -194.493296 5.125992 BFGS: 166 16:03:08 -195.225509 4.916447 BFGS: 167 16:03:08 -195.872944 4.883048 BFGS: 168 16:03:08 -196.506923 4.933108 BFGS: 169 16:03:08 -197.146297 5.125072 BFGS: 170 16:03:08 -197.771373 5.304661 BFGS: 171 16:03:08 -198.387392 5.443607 BFGS: 172 16:03:08 -199.003835 5.516823 BFGS: 173 16:03:09 -199.561637 5.581202 BFGS: 174 16:03:09 -200.188674 5.577650 BFGS: 175 16:03:09 -200.636528 72.953135 BFGS: 176 16:03:09 -201.247058 66.479703 BFGS: 177 16:03:09 -201.920406 21.216928 BFGS: 178 16:03:09 -202.561887 26.438907 BFGS: 179 16:03:09 -203.392220 25.334011 BFGS: 180 16:03:09 -204.222069 21.817849 BFGS: 181 16:03:09 -205.039296 17.592099 BFGS: 182 16:03:09 -205.790176 13.879902 BFGS: 183 16:03:10 -206.364964 11.968270 BFGS: 184 16:03:10 -206.872484 14.467126 BFGS: 185 16:03:10 -207.361291 15.607641 BFGS: 186 16:03:10 -207.840768 16.040774 BFGS: 187 16:03:10 -208.309744 16.200628 BFGS: 188 16:03:10 -208.763466 16.241170 BFGS: 189 16:03:10 -209.201290 16.196799 BFGS: 190 16:03:10 -209.623634 16.104252 BFGS: 191 16:03:10 -210.031591 15.916642 BFGS: 192 16:03:10 -210.428320 15.644886 BFGS: 193 16:03:10 -210.817367 15.296363 BFGS: 194 16:03:10 -211.203084 14.822655 BFGS: 195 16:03:11 -211.588521 14.264878 BFGS: 196 16:03:11 -211.980927 13.689966 BFGS: 197 16:03:11 -212.377737 13.119751 BFGS: 198 16:03:11 -212.780813 12.519361 BFGS: 199 16:03:11 -213.188696 12.062565 BFGS: 200 16:03:11 -213.606344 11.349227 BFGS: 201 16:03:11 -214.035085 10.686284 BFGS: 202 16:03:11 -214.477830 9.685173 BFGS: 203 16:03:11 -214.933843 8.979780 BFGS: 204 16:03:11 -215.408339 6.993888 BFGS: 205 16:03:11 -215.877659 12.950199 BFGS: 206 16:03:11 -216.327008 26.539150 BFGS: 207 16:03:12 -216.775355 51.986221 BFGS: 208 16:03:12 -214.247347 3676.673824 BFGS: 209 16:03:12 -217.630907 515.638479 BFGS: 210 16:03:12 -218.328368 135.816875 BFGS: 211 16:03:12 -218.678611 114.019165 BFGS: 212 16:03:12 -219.026352 88.145060 BFGS: 213 16:03:12 -219.380680 61.955297 BFGS: 214 16:03:12 -219.757350 38.537916 BFGS: 215 16:03:12 -219.378324 92.283374 BFGS: 216 16:03:12 -220.263500 68.641174 BFGS: 217 16:03:12 -220.579281 43.352978 BFGS: 218 16:03:12 -220.879721 35.905509 BFGS: 219 16:03:12 -221.159649 32.421004 BFGS: 220 16:03:12 -221.416687 29.989386 BFGS: 221 16:03:12 -221.646958 25.961129 BFGS: 222 16:03:12 -221.862112 21.418778 BFGS: 223 16:03:13 -222.068623 20.427691 BFGS: 224 16:03:13 -222.268918 19.574790 BFGS: 225 16:03:13 -222.463574 18.828134 BFGS: 226 16:03:13 -222.651532 18.167240 BFGS: 227 16:03:13 -222.829759 17.581742 BFGS: 228 16:03:13 -223.000317 17.057301 BFGS: 229 16:03:13 -223.163599 16.589670 BFGS: 230 16:03:13 -223.319545 16.168961 BFGS: 231 16:03:13 -223.469224 15.787008 BFGS: 232 16:03:13 -223.613187 15.436111 BFGS: 233 16:03:13 -223.751447 15.111864 BFGS: 234 16:03:13 -223.883867 15.033365 BFGS: 235 16:03:13 -224.010368 16.894253 BFGS: 236 16:03:13 -224.131705 18.870434 BFGS: 237 16:03:14 -224.239867 20.455879 BFGS: 238 16:03:14 -224.342767 26.849130 BFGS: 239 16:03:14 -224.407169 27.023980 BFGS: 240 16:03:14 -224.532738 20.511063 BFGS: 241 16:03:14 -224.604535 12.557025 BFGS: 242 16:03:14 -224.701968 14.781285 BFGS: 243 16:03:14 -224.771219 12.170688 BFGS: 244 16:03:14 -224.838232 12.125968 BFGS: 245 16:03:14 -224.899928 12.131302 BFGS: 246 16:03:14 -224.956993 12.177958 BFGS: 247 16:03:14 -225.012901 16.804762 BFGS: 248 16:03:14 -225.073833 21.891950 BFGS: 249 16:03:14 -225.143699 25.640096 BFGS: 250 16:03:14 -225.223727 28.115249 BFGS: 251 16:03:14 -225.317888 29.674283 BFGS: 252 16:03:15 -225.423796 29.880569 BFGS: 253 16:03:15 -225.533107 28.930325 BFGS: 254 16:03:15 -225.641763 26.810736 BFGS: 255 16:03:15 -225.751547 23.382163 BFGS: 256 16:03:15 -225.864936 18.269657 BFGS: 257 16:03:15 -225.995441 13.955993 BFGS: 258 16:03:15 -226.154773 13.860175 BFGS: 259 16:03:15 -226.334436 13.946771 BFGS: 260 16:03:15 -226.521180 20.938340 BFGS: 261 16:03:15 -226.707851 31.259595 BFGS: 262 16:03:16 -226.863393 37.723926 BFGS: 263 16:03:16 -226.996382 35.678805 BFGS: 264 16:03:16 -227.113956 24.634270 BFGS: 265 16:03:16 -227.220963 10.306720 BFGS: 266 16:03:16 -227.300688 6.606286 BFGS: 267 16:03:16 -227.382334 11.428761 BFGS: 268 16:03:16 -227.458613 19.663504 BFGS: 269 16:03:16 -227.535302 27.034084 BFGS: 270 16:03:16 -227.610559 33.293015 BFGS: 271 16:03:16 -227.685923 38.794718 BFGS: 272 16:03:16 -227.761143 43.604820 BFGS: 273 16:03:16 -227.836331 48.044640 BFGS: 274 16:03:16 -227.911642 52.137983 BFGS: 275 16:03:17 -227.987479 55.823646 BFGS: 276 16:03:17 -228.063902 59.219496 BFGS: 277 16:03:17 -228.141897 62.624072 BFGS: 278 16:03:17 -228.221869 65.973733 BFGS: 279 16:03:17 -228.303441 69.024104 BFGS: 280 16:03:17 -228.387135 71.722599 BFGS: 281 16:03:17 -228.472402 73.816243 BFGS: 282 16:03:17 -228.559348 75.347594 BFGS: 283 16:03:17 -228.650859 76.492218 BFGS: 284 16:03:17 -228.747391 77.504845 BFGS: 285 16:03:17 -228.844970 77.767157 BFGS: 286 16:03:17 -228.952434 78.192451 BFGS: 287 16:03:18 -229.050928 76.461931 BFGS: 288 16:03:18 -229.167936 75.575974 BFGS: 289 16:03:18 -229.274367 71.251215 BFGS: 290 16:03:18 -229.398182 65.579764 BFGS: 291 16:03:18 -229.521363 55.639673 BFGS: 292 16:03:18 -229.615556 64.912875 BFGS: 293 16:03:18 -229.675540 224.756745 BFGS: 294 16:03:18 -229.821400 28.464456 BFGS: 295 16:03:18 -229.904228 15.790217 BFGS: 296 16:03:18 -229.984389 5.116217 BFGS: 297 16:03:19 -230.039799 17.676347 BFGS: 298 16:03:19 -230.063619 12.325364 BFGS: 299 16:03:19 -230.106354 8.225680 BFGS: 300 16:03:19 -230.142732 31.655014 BFGS: 301 16:03:19 -230.175319 48.890031 BFGS: 302 16:03:19 -230.198285 46.610774 BFGS: 303 16:03:19 -230.215361 31.126446 BFGS: 304 16:03:19 -230.228803 14.714096 BFGS: 305 16:03:19 -230.247402 11.815249 BFGS: 306 16:03:20 -230.264826 10.443829 BFGS: 307 16:03:20 -230.281473 5.552510 BFGS: 308 16:03:20 -230.297104 6.093600 BFGS: 309 16:03:20 -230.317186 9.366960 BFGS: 310 16:03:20 -230.339999 2.633824 BFGS: 311 16:03:20 -230.364969 8.140203 BFGS: 312 16:03:20 -230.382250 654.124960 BFGS: 313 16:03:20 -230.398877 1163.571333 BFGS: 314 16:03:20 -230.422113 330.940544 BFGS: 315 16:03:20 -230.450301 261.329559 BFGS: 316 16:03:20 -230.479074 203.694392 BFGS: 317 16:03:20 -230.507263 163.328396 BFGS: 318 16:03:21 -230.534450 135.041551 BFGS: 319 16:03:21 -230.560375 114.706183 BFGS: 320 16:03:21 -230.585108 99.573272 BFGS: 321 16:03:21 -230.608953 87.794199 BFGS: 322 16:03:21 -230.632075 78.302004 BFGS: 323 16:03:21 -230.654378 70.562199 BFGS: 324 16:03:21 -230.675913 64.139308 BFGS: 325 16:03:21 -230.696743 58.745282 BFGS: 326 16:03:21 -230.716732 54.118942 BFGS: 327 16:03:21 -230.736175 50.217412 BFGS: 328 16:03:21 -230.754735 46.715598 BFGS: 329 16:03:21 -230.772595 43.686394 BFGS: 330 16:03:21 -230.789711 40.986572 BFGS: 331 16:03:21 -230.806189 38.587569 BFGS: 332 16:03:21 -230.821887 36.419926 BFGS: 333 16:03:21 -230.836972 47.614643 BFGS: 334 16:03:21 -230.851078 84.042350 BFGS: 335 16:03:21 -230.864772 38.410413 BFGS: 336 16:03:22 -230.873484 152.686570 BFGS: 337 16:03:22 -230.883964 1215.180888 BFGS: 338 16:03:22 -230.891917 8349.735506 BFGS: 339 16:03:22 -230.902375 637.155610 BFGS: 340 16:03:22 -230.901555 7332.508973 BFGS: 341 16:03:22 -230.906826 780.733380 BFGS: 342 16:03:22 -230.908920 561.442427 BFGS: 343 16:03:22 -230.909909 512.594963 BFGS: 344 16:03:22 -230.912659 38.969873 BFGS: 345 16:03:22 -230.913487 135.499151 BFGS: 346 16:03:22 -230.914605 492.779377 BFGS: 347 16:03:22 -230.914989 448.649422 BFGS: 348 16:03:22 -230.915561 315.389279 BFGS: 349 16:03:22 -230.915800 219.906648 BFGS: 350 16:03:22 -230.916090 76.963493 BFGS: 351 16:03:23 -230.916238 29.768749 BFGS: 352 16:03:23 -230.916799 725.713410 BFGS: 353 16:03:23 -230.917068 557.162460 BFGS: 354 16:03:23 -230.917685 393.222933 BFGS: 355 16:03:23 -230.918521 326.518103 BFGS: 356 16:03:23 -230.920613 354.039272 BFGS: 357 16:03:23 -230.925695 737.996162 BFGS: 358 16:03:23 -230.908551 240.268413 BFGS: 359 16:03:23 -230.807812 4373.923638 BFGS: 360 16:03:23 -230.913214 111.322660 BFGS: 361 16:03:23 -230.915745 319.371696 BFGS: 362 16:03:23 -230.920332 616.586539 BFGS: 363 16:03:23 -230.922353 567.625948 BFGS: 364 16:03:23 -230.925055 412.613066 BFGS: 365 16:03:24 -230.926854 294.726890 BFGS: 366 16:03:24 -230.929082 143.468428 BFGS: 367 16:03:24 -230.930061 85.833831 BFGS: 368 16:03:24 -230.930471 85.269375 BFGS: 369 16:03:24 -230.930682 84.811508 BFGS: 370 16:03:24 -230.930810 84.467602 BFGS: 371 16:03:24 -230.930924 84.119912 BFGS: 372 16:03:24 -230.931076 83.560117 BFGS: 373 16:03:24 -230.931284 82.635268 BFGS: 374 16:03:24 -230.931575 81.173720 BFGS: 375 16:03:24 -230.932033 78.798610 BFGS: 376 16:03:24 -230.932897 134.798899 BFGS: 377 16:03:24 -230.934769 210.896802 BFGS: 378 16:03:24 -230.939433 282.497835 BFGS: 379 16:03:24 -230.955071 267.744916 BFGS: 380 16:03:24 -230.894681 132.140138 BFGS: 381 16:03:25 -230.665424 454.518370 BFGS: 382 16:03:25 -230.969639 236.766449 BFGS: 383 16:03:25 -230.858429 296.599960 BFGS: 384 16:03:25 -230.898047 251.883178 BFGS: 385 16:03:25 -230.949117 214.838111 BFGS: 386 16:03:25 -230.983516 182.473317 BFGS: 387 16:03:25 -230.983437 197.606074 BFGS: 388 16:03:25 -230.987020 196.425492 BFGS: 389 16:03:25 -230.988515 198.709060 BFGS: 390 16:03:25 -230.989734 202.924290 BFGS: 391 16:03:25 -230.991377 211.270004 BFGS: 392 16:03:25 -230.991594 210.858836 BFGS: 393 16:03:25 -230.992271 208.369655 BFGS: 394 16:03:25 -230.992892 206.701010 BFGS: 395 16:03:26 -230.994812 201.920840 BFGS: 396 16:03:26 -230.998348 187.935812 BFGS: 397 16:03:26 -231.005291 106.504424 BFGS: 398 16:03:26 -230.976848 205.271977 BFGS: 399 16:03:26 -230.798939 3403.809586 BFGS: 400 16:03:26 -230.964434 910.880751 BFGS: 401 16:03:26 -230.975779 667.109094 BFGS: 402 16:03:26 -230.990737 543.787722 BFGS: 403 16:03:26 -230.997636 502.616794 BFGS: 404 16:03:27 -231.005317 344.883943 BFGS: 405 16:03:27 -231.011351 191.356829 BFGS: 406 16:03:27 -231.011220 104.164648 BFGS: 407 16:03:27 -231.015191 114.370306 BFGS: 408 16:03:27 -231.016766 82.256106 BFGS: 409 16:03:27 -231.015285 138.521304 BFGS: 410 16:03:27 -231.017773 45.254532 BFGS: 411 16:03:27 -231.018323 38.373043 BFGS: 412 16:03:27 -231.018919 39.350998 BFGS: 413 16:03:27 -231.019413 16.596256 BFGS: 414 16:03:27 -231.019807 16.656305 BFGS: 415 16:03:27 -231.016901 110.232371 BFGS: 416 16:03:28 -231.013877 3025.283351 BFGS: 417 16:03:28 -231.002082 151.081477 BFGS: 418 16:03:28 -230.996154 324.858877 BFGS: 419 16:03:28 -231.003991 154.772034 BFGS: 420 16:03:28 -231.005453 83.745964 BFGS: 421 16:03:28 -231.005716 79.958647 BFGS: 422 16:03:28 -231.007965 64.168594 BFGS: 423 16:03:28 -231.009240 56.856346 BFGS: 424 16:03:28 -231.010286 95.747102 BFGS: 425 16:03:28 -231.011464 137.047136 BFGS: 426 16:03:28 -230.936626 1146.334751 BFGS: 427 16:03:28 -231.012050 129.387752 BFGS: 428 16:03:29 -231.012488 124.123367 BFGS: 429 16:03:29 -231.017113 33.612136 BFGS: 430 16:03:29 -231.018032 17.190214 BFGS: 431 16:03:29 -231.019122 34.484822 BFGS: 432 16:03:29 -231.019170 25.002121 BFGS: 433 16:03:29 -231.019240 20.532575 BFGS: 434 16:03:29 -231.019300 20.893608 BFGS: 435 16:03:29 -231.019383 23.963053 BFGS: 436 16:03:29 -231.019510 29.351170 BFGS: 437 16:03:30 -231.019742 37.543252 BFGS: 438 16:03:30 -231.020197 49.899250 BFGS: 439 16:03:30 -231.021094 84.683036 BFGS: 440 16:03:30 -231.011620 221.529958 BFGS: 441 16:03:30 -231.020181 55.253518 BFGS: 442 16:03:30 -231.022308 136.077921 Minimization stalled after 443 steps. Maximum force component: 169.044981993263 eV/Angstrom Maximum stress component: 0.00580277156766784 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[9.25280316e-01 1.64297588e-27 2.83053660e-01] [7.47196836e-02 0.00000000e+00 7.16946340e-01] [4.25280316e-01 5.00000000e-01 2.83053660e-01] [5.74719684e-01 5.00000000e-01 7.16946340e-01] [7.47421463e-02 5.74951409e-28 7.16894735e-01] [9.25257854e-01 0.00000000e+00 2.83105265e-01] [5.74742146e-01 5.00000000e-01 7.16894735e-01] [4.25257854e-01 5.00000000e-01 2.83105265e-01] [3.29312438e-07 2.83082865e-31 5.00000442e-01] [9.99999671e-01 6.74006822e-33 4.99999558e-01] [5.00000329e-01 5.00000000e-01 5.00000442e-01] [4.99999671e-01 5.00000000e-01 4.99999558e-01] [5.83915263e-01 3.37003411e-32 8.55931320e-01] [4.16084737e-01 0.00000000e+00 1.44068680e-01] [8.39152626e-02 5.00000000e-01 8.55931320e-01] [9.16084737e-01 5.00000000e-01 1.44068680e-01] [5.83376740e-01 1.01101023e-32 8.56149903e-01] [4.16623260e-01 1.68501705e-32 1.43850097e-01] [8.33767402e-02 5.00000000e-01 8.56149903e-01] [9.16623260e-01 5.00000000e-01 1.43850097e-01] [2.12095546e-01 1.01101023e-32 3.86414039e-01] [7.87904454e-01 0.00000000e+00 6.13585961e-01] [7.12095546e-01 5.00000000e-01 3.86414039e-01] [2.87904454e-01 5.00000000e-01 6.13585961e-01] [8.79059813e-01 2.10627132e-32 1.25257993e-01] [1.20940187e-01 1.68501705e-32 8.74742007e-01] [3.79059813e-01 5.00000000e-01 1.25257993e-01] [6.20940187e-01 5.00000000e-01 8.74742007e-01] [9.62603345e-01 3.53853581e-32 3.75923462e-01] [3.73966545e-02 0.00000000e+00 6.24076538e-01] [4.62603345e-01 5.00000000e-01 3.75923462e-01] [5.37396655e-01 5.00000000e-01 6.24076538e-01]] cellpar = Cell([[7.945865031275753, 5.251409475635959e-17, 0.9842211367089773], [-3.245845791211031e-17, 3.657515398251995, 4.341362359705627e-17], [-0.547356543338343, 1.0954430037354488e-16, 7.080727852688928]]) forces = [[ 4.80164874e+01 7.32526395e-16 3.21752720e+01] [-4.80164874e+01 -7.32526395e-16 -3.21752720e+01] [ 4.80164874e+01 7.32526395e-16 3.21752720e+01] [-4.80164874e+01 -7.32526395e-16 -3.21752720e+01] [ 4.80165525e+01 7.32794116e-16 3.21921650e+01] [-4.80165525e+01 -7.32794116e-16 -3.21921650e+01] [ 4.80165525e+01 7.32794116e-16 3.21921650e+01] [-4.80165525e+01 -7.32794116e-16 -3.21921650e+01] [-7.40567570e+01 2.33176716e-15 1.69044982e+02] [ 7.40567570e+01 -2.33176716e-15 -1.69044982e+02] [-7.40567570e+01 2.33176716e-15 1.69044982e+02] [ 7.40567570e+01 -2.33176716e-15 -1.69044982e+02] [-6.07815252e+00 -3.95973573e-16 -2.32292677e+01] [ 6.07815252e+00 3.95973573e-16 2.32292677e+01] [-6.07815252e+00 -3.95973573e-16 -2.32292677e+01] [ 6.07815252e+00 3.95973573e-16 2.32292677e+01] [ 6.09675713e+00 3.95668014e-16 2.32045024e+01] [-6.09675713e+00 -3.95668014e-16 -2.32045024e+01] [ 6.09675713e+00 3.95668014e-16 2.32045024e+01] [-6.09675713e+00 -3.95668014e-16 -2.32045024e+01] [-4.07672767e-02 -9.43818540e-20 6.00828749e-03] [ 4.07672767e-02 9.43818540e-20 -6.00828749e-03] [-4.07672767e-02 -9.43818540e-20 6.00828749e-03] [ 4.07672767e-02 9.43818540e-20 -6.00828749e-03] [-2.14532639e-02 6.10930691e-20 1.01586106e-02] [ 2.14532639e-02 -6.10930691e-20 -1.01586106e-02] [-2.14532639e-02 6.10930691e-20 1.01586106e-02] [ 2.14532639e-02 -6.10930691e-20 -1.01586106e-02] [-5.49435983e-02 -3.10445594e-19 -3.47806056e-03] [ 5.49435983e-02 3.10445594e-19 3.47806056e-03] [-5.49435983e-02 -3.10445594e-19 -3.47806056e-03] [ 5.49435983e-02 3.10445594e-19 3.47806056e-03]] stress = [ 5.80277157e-03 -3.79088625e-03 -2.58189969e-03 -1.32039139e-18 1.37292262e-03 5.42737816e-20] energy per atom = -7.219447109384769 ===============================================