element(s): ['O', 'Ti'] AFLOW prototype label: A7B4_aP22_2_7i_4i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11'] model type (only 'standard' supported at this time): standard number of parameter sets: 3 Parameter values for parameter set 0: ['7.0437', '0.87958033', '1.5489161', '104.9742', '87.4446', '109.1536', '0.10262315', '0.87069429', '0.016130123', '0.28574781', '0.44340703', '0.92274217', '0.49696571', '0.11056999', '0.91153849', '0.60276538', '0.71077027', '0.8357933', '0.80018034', '0.43333098', '0.80453621', '0.99740087', '0.9876442', '0.7494877', '0.15260952', '0.65821592', '0.78977325', '0.91563461', '0.80414119', '0.85833428', '0.36330679', '0.78590709', '0.90970392', '0.51992973', '0.37126511', '0.83704181', '0.013981919', '0.31780342', '0.83624539'] Parameter values for parameter set 1: ['5.7461', '1.2251788', '1.2812864', '62.3033', '70.9042', '75.3119', '0.90340224', '0.034960035', '0.34880716', '0.41597117', '0.12371184', '0.2351778', '0.13882454', '0.15872487', '0.91225933', '0.6610028', '0.26367061', '0.79503249', '0.47467971', '0.32615379', '0.48660351', '0.95353935', '0.39749601', '0.37741941', '0.69120996', '0.45740626', '0.081402254', '0.77631219', '0.15540706', '0.074817353', '0.77713452', '0.11300749', '0.59309379', '0.30021859', '0.42989512', '0.23317095', '0.31250905', '0.39769203', '0.7346547'] Parameter values for parameter set 2: ['5.6586', '1.195384', '2.0951472', '98.15', '86.6621', '105.5247', '0.094947819', '0.84670575', '0.98661931', '0.55806074', '0.81859301', '0.056346683', '0.87276614', '0.53819515', '0.10615909', '0.29595614', '0.42879962', '0.11819207', '0.52752196', '0.19846009', '0.21827623', '0.99576091', '0.036123859', '0.20964443', '0.57235345', '0.73970636', '0.27799887', '0.1920895', '0.12191137', '0.085429436', '0.21043973', '0.64207915', '0.042745562', '0.58934333', '0.48141207', '0.19559846', '0.66361764', '0.96425516', '0.19853512'] model name: MEAM_LAMMPS_ZhangTrinkle_2016_TiO__MO_612732924171_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti'] representative atom coordinates = [[0.10262315 0.87069429 0.01613012] [0.28574781 0.44340703 0.92274217] [0.49696571 0.11056999 0.91153849] [0.60276538 0.71077027 0.8357933 ] [0.80018034 0.43333098 0.80453621] [0.99740087 0.9876442 0.7494877 ] [0.15260952 0.65821592 0.78977325] [0.91563461 0.80414119 0.85833428] [0.36330679 0.78590709 0.90970392] [0.51992973 0.37126511 0.83704181] [0.01398192 0.31780342 0.83624539]] spacegroup = 2 cell = [[7.0437, 0, 0], [-2.0327544048098, 5.852531911893, 0], [0.48643072461223, -2.8152423344782, 10.529391139012]] ========================================= Step Time Energy fmax BFGS: 0 15:56:20 -52.485764 3.060331 BFGS: 1 15:56:21 -53.744529 3.061582 BFGS: 2 15:56:21 -55.054733 3.071127 BFGS: 3 15:56:21 -56.224363 2.961759 BFGS: 4 15:56:21 -57.236181 2.784626 BFGS: 5 15:56:21 -58.138114 2.670146 BFGS: 6 15:56:21 -58.964717 2.658775 BFGS: 7 15:56:21 -59.733297 2.573009 BFGS: 8 15:56:21 -60.453851 2.461801 BFGS: 9 15:56:21 -61.149722 2.361831 BFGS: 10 15:56:21 -61.826397 2.255091 BFGS: 11 15:56:21 -62.482342 2.111502 BFGS: 12 15:56:21 -63.118220 1.943809 BFGS: 13 15:56:21 -63.743354 1.846375 BFGS: 14 15:56:22 -64.343891 1.778237 BFGS: 15 15:56:22 -64.915951 1.725377 BFGS: 16 15:56:22 -65.461246 1.681081 BFGS: 17 15:56:22 -65.979749 1.633795 BFGS: 18 15:56:22 -66.474150 1.572551 BFGS: 19 15:56:22 -66.949913 1.500145 BFGS: 20 15:56:22 -67.410622 1.501390 BFGS: 21 15:56:22 -67.858621 1.513985 BFGS: 22 15:56:22 -68.298071 1.532853 BFGS: 23 15:56:22 -68.727421 1.564036 BFGS: 24 15:56:22 -69.147885 1.615999 BFGS: 25 15:56:22 -69.561925 1.654467 BFGS: 26 15:56:22 -69.964932 1.706040 BFGS: 27 15:56:22 -70.362261 1.788558 BFGS: 28 15:56:22 -70.751149 1.857263 BFGS: 29 15:56:22 -71.131395 1.915293 BFGS: 30 15:56:22 -71.502871 1.963054 BFGS: 31 15:56:22 -71.861588 1.995815 BFGS: 32 15:56:22 -72.207193 2.022751 BFGS: 33 15:56:22 -72.544116 2.044439 BFGS: 34 15:56:22 -72.879752 2.095784 BFGS: 35 15:56:22 -73.215773 2.145007 BFGS: 36 15:56:22 -73.558018 2.185064 BFGS: 37 15:56:22 -73.927541 2.268827 BFGS: 38 15:56:23 -74.359118 2.394426 BFGS: 39 15:56:23 -74.876223 2.509707 BFGS: 40 15:56:23 -75.486741 2.679681 BFGS: 41 15:56:23 -76.253546 3.248629 BFGS: 42 15:56:23 -77.222767 2.773384 BFGS: 43 15:56:23 -77.941326 2.897256 BFGS: 44 15:56:23 -78.896536 3.145465 BFGS: 45 15:56:23 -79.953205 3.586711 BFGS: 46 15:56:23 -81.202309 4.320147 BFGS: 47 15:56:23 -82.528099 3.837974 BFGS: 48 15:56:23 -83.804379 4.689252 BFGS: 49 15:56:23 -85.404701 5.212528 BFGS: 50 15:56:23 -87.074927 4.866202 BFGS: 51 15:56:23 -88.600714 4.607252 BFGS: 52 15:56:23 -90.053861 4.564763 BFGS: 53 15:56:23 -91.517274 4.612930 BFGS: 54 15:56:23 -93.043960 5.329825 BFGS: 55 15:56:23 -94.280484 4.574206 BFGS: 56 15:56:23 -95.547446 4.526952 BFGS: 57 15:56:23 -96.898958 4.417198 BFGS: 58 15:56:23 -98.088690 4.555550 BFGS: 59 15:56:23 -99.199173 4.591533 BFGS: 60 15:56:24 -100.303157 4.714083 BFGS: 61 15:56:24 -101.556371 5.359205 BFGS: 62 15:56:24 -102.829282 6.689454 BFGS: 63 15:56:24 -103.972635 7.980480 BFGS: 64 15:56:24 -104.995191 7.004466 BFGS: 65 15:56:24 -106.007909 7.833418 BFGS: 66 15:56:24 -107.016993 8.156972 BFGS: 67 15:56:24 -108.006733 8.305684 BFGS: 68 15:56:24 -108.962764 8.457339 BFGS: 69 15:56:24 -109.914139 8.471118 BFGS: 70 15:56:24 -110.843365 8.491940 BFGS: 71 15:56:24 -111.960662 6.328179 BFGS: 72 15:56:24 -113.040745 6.159752 BFGS: 73 15:56:24 -114.455627 6.440779 BFGS: 74 15:56:24 -115.982618 7.774521 BFGS: 75 15:56:24 -117.473327 6.855161 BFGS: 76 15:56:24 -118.205324 15.017997 BFGS: 77 15:56:24 -118.822473 8.463205 BFGS: 78 15:56:24 -119.955793 7.808117 BFGS: 79 15:56:24 -121.061045 7.867392 BFGS: 80 15:56:24 -122.142137 7.847831 BFGS: 81 15:56:25 -123.173769 7.808792 BFGS: 82 15:56:25 -124.130595 8.016799 BFGS: 83 15:56:25 -125.511525 8.221158 BFGS: 84 15:56:25 -126.749649 8.425299 BFGS: 85 15:56:25 -127.689072 10.918415 BFGS: 86 15:56:25 -128.832790 9.520448 BFGS: 87 15:56:25 -129.918104 8.800425 BFGS: 88 15:56:25 -130.991519 8.416118 BFGS: 89 15:56:25 -132.074038 8.188627 BFGS: 90 15:56:25 -133.171284 7.882392 BFGS: 91 15:56:25 -134.290693 7.548364 BFGS: 92 15:56:25 -135.430038 7.611167 BFGS: 93 15:56:25 -136.580337 7.677489 BFGS: 94 15:56:25 -137.738899 7.743669 BFGS: 95 15:56:25 -138.933337 7.806825 BFGS: 96 15:56:25 -140.187715 7.893302 BFGS: 97 15:56:25 -141.418956 7.994457 BFGS: 98 15:56:26 -142.594965 8.132324 BFGS: 99 15:56:26 -143.728774 8.263920 BFGS: 100 15:56:26 -144.832341 8.425034 BFGS: 101 15:56:26 -145.914355 8.562234 BFGS: 102 15:56:26 -146.984705 8.727467 BFGS: 103 15:56:26 -148.048894 8.833012 BFGS: 104 15:56:26 -149.109806 8.929293 BFGS: 105 15:56:26 -150.160512 8.971018 BFGS: 106 15:56:26 -151.188339 9.032862 BFGS: 107 15:56:26 -152.196811 9.060859 BFGS: 108 15:56:26 -153.216220 9.112396 BFGS: 109 15:56:26 -154.289097 9.161526 BFGS: 110 15:56:26 -155.775212 9.379541 BFGS: 111 15:56:26 -157.455948 9.689394 BFGS: 112 15:56:26 -158.956363 9.658346 BFGS: 113 15:56:26 -160.418409 9.793560 BFGS: 114 15:56:26 -161.802038 9.648363 BFGS: 115 15:56:26 -163.191128 9.144382 BFGS: 116 15:56:26 -164.483038 9.205552 BFGS: 117 15:56:26 -165.687580 9.853219 BFGS: 118 15:56:26 -166.836693 10.345308 BFGS: 119 15:56:26 -168.114671 10.869685 BFGS: 120 15:56:26 -169.488395 12.625130 BFGS: 121 15:56:26 -171.083224 14.531560 BFGS: 122 15:56:26 -172.123829 12.252178 BFGS: 123 15:56:27 -173.994169 12.308909 BFGS: 124 15:56:27 -175.742924 12.212182 BFGS: 125 15:56:27 -175.921827 15.472905 BFGS: 126 15:56:27 -177.964182 37.164283 BFGS: 127 15:56:27 -179.418612 14.729764 BFGS: 128 15:56:27 -181.321542 14.745605 BFGS: 129 15:56:27 -182.948733 16.305999 BFGS: 130 15:56:27 -184.548318 17.766219 BFGS: 131 15:56:27 -186.065427 19.160343 BFGS: 132 15:56:27 -187.563947 20.124579 BFGS: 133 15:56:27 -189.099817 19.710727 BFGS: 134 15:56:27 -190.533996 15.974285 BFGS: 135 15:56:27 -191.824691 15.926578 BFGS: 136 15:56:27 -193.013970 15.920647 BFGS: 137 15:56:27 -194.194615 24.823174 BFGS: 138 15:56:27 -195.405989 28.978537 BFGS: 139 15:56:27 -196.398105 42.256962 BFGS: 140 15:56:27 -197.772169 57.136188 BFGS: 141 15:56:27 -199.103361 37.114684 BFGS: 142 15:56:27 -200.469336 89.719212 BFGS: 143 15:56:27 -201.102319 78.067260 BFGS: 144 15:56:27 -202.698931 77.600200 BFGS: 145 15:56:27 -204.264100 77.787715 BFGS: 146 15:56:28 -205.699198 57.469036 BFGS: 147 15:56:28 -207.053827 55.970068 BFGS: 148 15:56:28 -208.470127 49.096564 BFGS: 149 15:56:28 -209.826008 40.876342 BFGS: 150 15:56:28 -211.188758 50.964724 BFGS: 151 15:56:28 -212.542133 36.597531 BFGS: 152 15:56:28 -213.832178 68.223873 BFGS: 153 15:56:28 -215.061524 28.094688 BFGS: 154 15:56:28 -216.328944 61.168940 BFGS: 155 15:56:28 -217.515294 151.121423 BFGS: 156 15:56:28 -218.665303 131.233282 BFGS: 157 15:56:28 -219.859025 156.314804 BFGS: 158 15:56:28 -220.964121 82.381601 BFGS: 159 15:56:28 -222.345901 70.455731 BFGS: 160 15:56:29 -223.825701 59.877149 BFGS: 161 15:56:29 -225.333860 46.902638 BFGS: 162 15:56:29 -226.828188 40.422540 BFGS: 163 15:56:29 -228.307743 40.563230 BFGS: 164 15:56:29 -229.459427 49.576309 BFGS: 165 15:56:29 -230.520410 51.091732 BFGS: 166 15:56:29 -231.510312 89.581986 BFGS: 167 15:56:29 -231.438617 54.345979 BFGS: 168 15:56:29 -233.003614 80.088557 BFGS: 169 15:56:29 -233.795407 958.419080 BFGS: 170 15:56:29 -235.151325 149.785207 BFGS: 171 15:56:29 -235.074259 263.280727 BFGS: 172 15:56:29 -236.865783 323.434839 BFGS: 173 15:56:30 -238.103349 337.472718 BFGS: 174 15:56:30 -238.680134 325.805718 BFGS: 175 15:56:30 -239.676673 358.411884 BFGS: 176 15:56:30 -238.445890 380.514702 BFGS: 177 15:56:30 -239.778704 131.634291 BFGS: 178 15:56:30 -240.882431 135.435027 BFGS: 179 15:56:30 -241.581863 174.677794 BFGS: 180 15:56:30 -242.770317 201.572167 BFGS: 181 15:56:30 -243.257418 277.971336 BFGS: 182 15:56:30 -244.242153 299.005938 BFGS: 183 15:56:30 -244.745797 244.271488 BFGS: 184 15:56:30 -245.333051 98.409113 BFGS: 185 15:56:30 -245.914109 159.620257 BFGS: 186 15:56:31 -246.511461 240.869434 BFGS: 187 15:56:31 -247.092004 342.028292 BFGS: 188 15:56:31 -247.570738 529.009345 BFGS: 189 15:56:31 -247.972853 747.954653 BFGS: 190 15:56:31 -248.340061 680.461442 BFGS: 191 15:56:31 -248.705682 988.366706 BFGS: 192 15:56:31 -248.972206 1210.366122 BFGS: 193 15:56:31 -248.401591 5523.855092 BFGS: 194 15:56:31 -248.648865 2782.206676 BFGS: 195 15:56:31 -248.825081 5812.042199 BFGS: 196 15:56:31 -248.244656 859.031953 BFGS: 197 15:56:31 -248.013106 905.077079 BFGS: 198 15:56:31 -249.306047 817.146667 BFGS: 199 15:56:31 -249.882516 829.104699 BFGS: 200 15:56:31 -250.347932 802.625959 BFGS: 201 15:56:32 -250.756257 787.819845 BFGS: 202 15:56:32 -250.947643 719.122048 BFGS: 203 15:56:32 -251.250338 459.826814 BFGS: 204 15:56:32 -251.559554 670.776521 BFGS: 205 15:56:32 -251.899621 1590.363249 BFGS: 206 15:56:32 -252.183303 2120.322252 BFGS: 207 15:56:32 -252.464842 1846.175406 BFGS: 208 15:56:32 -252.736578 1724.183540 BFGS: 209 15:56:32 -253.034520 1649.250701 BFGS: 210 15:56:32 -253.315403 1600.374658 BFGS: 211 15:56:32 -253.611076 1266.639509 BFGS: 212 15:56:32 -253.885040 915.807918 BFGS: 213 15:56:33 -254.105496 819.357162 BFGS: 214 15:56:33 -254.423334 583.520702 BFGS: 215 15:56:33 -254.688661 460.529011 BFGS: 216 15:56:33 -254.903190 352.822105 BFGS: 217 15:56:33 -255.139692 552.147954 BFGS: 218 15:56:33 -255.377140 1027.730144 BFGS: 219 15:56:33 -255.588558 947.669535 BFGS: 220 15:56:33 -255.726169 1092.191892 BFGS: 221 15:56:33 -255.856561 627.085261 BFGS: 222 15:56:33 -255.986109 677.375077 BFGS: 223 15:56:33 -256.125852 701.682424 BFGS: 224 15:56:34 -256.265344 727.983062 BFGS: 225 15:56:34 -256.400886 751.336611 BFGS: 226 15:56:34 -256.533327 754.710125 BFGS: 227 15:56:34 -256.661350 751.737655 BFGS: 228 15:56:34 -256.782371 735.355166 BFGS: 229 15:56:34 -256.900397 668.785993 BFGS: 230 15:56:34 -257.027012 618.848910 BFGS: 231 15:56:34 -257.185696 343.403949 BFGS: 232 15:56:34 -257.328257 1020.542203 BFGS: 233 15:56:34 -257.460882 2923.836759 BFGS: 234 15:56:34 -257.576488 5933.172902 BFGS: 235 15:56:34 -257.697736 5075.685556 BFGS: 236 15:56:35 -257.711624 36232.264955 BFGS: 237 15:56:35 -257.761584 9073.719008 BFGS: 238 15:56:35 -257.804250 7244.611329 Minimization stalled after 239 steps. Maximum force component: 6137.5850711968915 eV/Angstrom Maximum stress component: 0.08852497597704775 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.28697004 0.49533843 0.24817473] [0.71302996 0.50466157 0.75182527] [0.71320965 0.50455437 0.75204876] [0.28679035 0.49544563 0.24795124] [0.33671523 0.76589053 0.9437829 ] [0.66328477 0.23410947 0.0562171 ] [0.71316144 0.50459637 0.75199526] [0.28683856 0.49540363 0.24800474] [0.7131623 0.50459615 0.75199555] [0.2868377 0.49540385 0.24800445] [0.71189031 0.50337029 0.75185594] [0.28810969 0.49662971 0.24814406] [0.71229608 0.50372959 0.75190012] [0.28770392 0.49627041 0.24809988] [0.9867893 0.6148335 0.92443814] [0.0132107 0.3851665 0.07556186] [0.26201009 0.61521825 0.97354598] [0.73798991 0.38478175 0.02645402] [0.37554102 0.17029023 0.81741703] [0.62445898 0.82970977 0.18258297] [0.07302424 0.96193267 0.81345256] [0.92697576 0.03806733 0.18654744]] cellpar = Cell([[7.537511004704334, -0.13629950899411764, -0.3954576147979334], [-2.093400182961808, 4.061896162295612, -0.21659173262689393], [0.05089395898201776, -1.8617920992038441, 10.375739385188892]]) forces = [[ 9.24954612e+01 7.62192758e+01 -4.30939373e+01] [-9.24954612e+01 -7.62192758e+01 4.30939373e+01] [ 1.23043087e+03 1.39912446e+03 -3.32079036e+01] [-1.23043087e+03 -1.39912446e+03 3.32079036e+01] [ 1.09493341e+00 -1.78671962e+00 -1.84295331e+00] [-1.09493341e+00 1.78671962e+00 1.84295331e+00] [-5.03641413e+03 4.81515047e+03 3.17188995e+03] [ 5.03641413e+03 -4.81515047e+03 -3.17188995e+03] [ 3.88429053e+03 -6.13758507e+03 -3.23109077e+03] [-3.88429053e+03 6.13758507e+03 3.23109077e+03] [ 3.17167265e+01 -3.18622349e+01 -1.08493433e+01] [-3.17167265e+01 3.18622349e+01 1.08493433e+01] [-1.64217512e+01 3.14900366e+01 6.04957000e+01] [ 1.64217512e+01 -3.14900366e+01 -6.04957000e+01] [-1.12893658e+00 -2.21786308e+00 -5.83207507e-01] [ 1.12893658e+00 2.21786308e+00 5.83207507e-01] [-2.89327806e+00 1.48360274e+00 2.74437450e+00] [ 2.89327806e+00 -1.48360274e+00 -2.74437450e+00] [ 5.78812403e-01 1.95732480e+00 -1.83433473e+00] [-5.78812403e-01 -1.95732480e+00 1.83433473e+00] [ 8.66688850e-01 -6.77249423e-02 -2.29842665e-01] [-8.66688850e-01 6.77249423e-02 2.29842665e-01]] stress = [-0.01907851 0.08852498 -0.02481942 -0.00342758 0.02508209 -0.0024653 ] energy per atom = -11.718375021256655 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti'] representative atom coordinates = [[0.90340224 0.03496004 0.34880716] [0.41597117 0.12371184 0.2351778 ] [0.13882454 0.15872487 0.91225933] [0.6610028 0.26367061 0.79503249] [0.47467971 0.32615379 0.48660351] [0.95353935 0.39749601 0.37741941] [0.69120996 0.45740626 0.08140225] [0.77631219 0.15540706 0.07481735] [0.77713452 0.11300749 0.59309379] [0.30021859 0.42989512 0.23317095] [0.31250905 0.39769203 0.7346547 ]] spacegroup = 2 cell = [[5.7461, 0, 0], [1.7850415843348, 6.8099358691691, 0], [2.4085990715017, 2.9062348552585, 6.3211852716751]] ========================================= Step Time Energy fmax BFGS: 0 15:56:37 -74.368423 2.673725 BFGS: 1 15:56:37 -75.461050 2.460806 BFGS: 2 15:56:37 -76.536873 2.271200 BFGS: 3 15:56:37 -77.357901 2.146698 BFGS: 4 15:56:37 -78.040070 2.047371 BFGS: 5 15:56:37 -78.662910 1.996243 BFGS: 6 15:56:37 -79.270693 2.047634 BFGS: 7 15:56:37 -79.876745 2.097608 BFGS: 8 15:56:37 -80.493744 2.137217 BFGS: 9 15:56:37 -81.101677 2.164467 BFGS: 10 15:56:37 -81.684211 2.190324 BFGS: 11 15:56:37 -82.236087 2.213682 BFGS: 12 15:56:37 -82.755721 2.230385 BFGS: 13 15:56:37 -83.240804 2.338422 BFGS: 14 15:56:37 -83.698195 2.502852 BFGS: 15 15:56:37 -84.133778 2.671864 BFGS: 16 15:56:37 -84.559476 2.868728 BFGS: 17 15:56:37 -84.989719 3.071061 BFGS: 18 15:56:37 -85.437411 3.260971 BFGS: 19 15:56:37 -85.919583 3.435563 BFGS: 20 15:56:37 -86.453416 3.608757 BFGS: 21 15:56:37 -87.059576 3.771098 BFGS: 22 15:56:37 -87.757391 3.913966 BFGS: 23 15:56:37 -88.549312 4.026415 BFGS: 24 15:56:37 -89.424635 4.100436 BFGS: 25 15:56:37 -90.363811 4.117208 BFGS: 26 15:56:37 -91.346340 4.074746 BFGS: 27 15:56:37 -92.361473 3.969012 BFGS: 28 15:56:37 -93.419074 3.807135 BFGS: 29 15:56:38 -94.516547 3.606212 BFGS: 30 15:56:38 -95.530379 3.317109 BFGS: 31 15:56:38 -96.450986 3.208540 BFGS: 32 15:56:38 -97.320800 3.103414 BFGS: 33 15:56:38 -98.140241 2.983657 BFGS: 34 15:56:38 -98.906674 2.880420 BFGS: 35 15:56:38 -99.625535 2.864108 BFGS: 36 15:56:38 -100.305267 2.840714 BFGS: 37 15:56:38 -100.950510 2.822945 BFGS: 38 15:56:38 -101.570968 2.794842 BFGS: 39 15:56:38 -102.173633 2.653656 BFGS: 40 15:56:38 -102.763256 2.527506 BFGS: 41 15:56:39 -103.349348 2.412741 BFGS: 42 15:56:39 -103.934471 2.293651 BFGS: 43 15:56:39 -104.521136 2.257973 BFGS: 44 15:56:39 -105.110183 2.213203 BFGS: 45 15:56:39 -105.707107 2.164733 BFGS: 46 15:56:39 -106.325055 2.104862 BFGS: 47 15:56:39 -106.953563 2.030949 BFGS: 48 15:56:39 -107.581845 2.293833 BFGS: 49 15:56:39 -108.203728 2.560697 BFGS: 50 15:56:39 -108.821668 2.809937 BFGS: 51 15:56:39 -109.429796 3.027571 BFGS: 52 15:56:39 -110.030014 3.177376 BFGS: 53 15:56:39 -110.630175 3.224692 BFGS: 54 15:56:39 -111.223760 3.357415 BFGS: 55 15:56:39 -111.792958 3.486153 BFGS: 56 15:56:39 -112.324770 3.519993 BFGS: 57 15:56:39 -112.826617 3.521528 BFGS: 58 15:56:39 -113.318696 3.496096 BFGS: 59 15:56:39 -113.820404 3.450427 BFGS: 60 15:56:39 -114.301774 3.356552 BFGS: 61 15:56:39 -114.752781 3.235545 BFGS: 62 15:56:39 -115.191825 3.131107 BFGS: 63 15:56:39 -115.643473 3.029480 BFGS: 64 15:56:39 -116.108990 2.831223 BFGS: 65 15:56:39 -116.577022 2.869424 BFGS: 66 15:56:39 -117.100456 3.543943 BFGS: 67 15:56:40 -117.629725 6.397347 BFGS: 68 15:56:40 -117.952884 11.622780 BFGS: 69 15:56:40 -118.388604 6.032485 BFGS: 70 15:56:40 -118.800588 4.827398 BFGS: 71 15:56:40 -119.200804 4.374606 BFGS: 72 15:56:40 -119.600705 4.049753 BFGS: 73 15:56:40 -120.010973 3.763747 BFGS: 74 15:56:40 -120.410670 3.467976 BFGS: 75 15:56:40 -120.793219 3.230512 BFGS: 76 15:56:40 -121.164305 3.015202 BFGS: 77 15:56:40 -121.513072 2.932486 BFGS: 78 15:56:40 -121.853178 2.965319 BFGS: 79 15:56:40 -122.199973 3.001425 BFGS: 80 15:56:40 -122.552976 3.035937 BFGS: 81 15:56:40 -122.914675 3.114088 BFGS: 82 15:56:40 -123.282545 3.200076 BFGS: 83 15:56:41 -123.643804 3.263849 BFGS: 84 15:56:41 -124.000598 3.321317 BFGS: 85 15:56:41 -124.356039 3.412051 BFGS: 86 15:56:41 -124.734823 3.507690 BFGS: 87 15:56:41 -125.148893 3.604604 BFGS: 88 15:56:41 -125.787617 4.423248 BFGS: 89 15:56:41 -126.239485 4.390739 BFGS: 90 15:56:41 -126.716944 4.086808 BFGS: 91 15:56:41 -127.168879 3.804705 BFGS: 92 15:56:41 -127.594029 3.773246 BFGS: 93 15:56:41 -128.001770 3.746841 BFGS: 94 15:56:42 -128.400539 3.723336 BFGS: 95 15:56:42 -128.798648 3.714065 BFGS: 96 15:56:42 -129.211936 3.750681 BFGS: 97 15:56:42 -129.623170 3.797259 BFGS: 98 15:56:42 -130.043128 3.843800 BFGS: 99 15:56:42 -130.473667 3.890574 BFGS: 100 15:56:42 -130.911535 3.930410 BFGS: 101 15:56:42 -131.353896 3.961986 BFGS: 102 15:56:42 -131.794721 3.990762 BFGS: 103 15:56:42 -132.229478 4.023043 BFGS: 104 15:56:42 -132.655347 4.045323 BFGS: 105 15:56:43 -133.073426 4.088475 BFGS: 106 15:56:43 -133.482977 4.492432 BFGS: 107 15:56:43 -133.889735 5.606521 BFGS: 108 15:56:43 -134.290654 5.753098 BFGS: 109 15:56:43 -134.700942 5.635555 BFGS: 110 15:56:43 -135.107700 5.270756 BFGS: 111 15:56:43 -135.505512 4.499969 BFGS: 112 15:56:43 -135.884036 4.283544 BFGS: 113 15:56:43 -136.246795 4.380566 BFGS: 114 15:56:43 -136.596256 4.676404 BFGS: 115 15:56:43 -136.938123 5.190015 BFGS: 116 15:56:43 -137.283467 5.691457 BFGS: 117 15:56:43 -137.627223 6.087786 BFGS: 118 15:56:44 -137.966030 6.394436 BFGS: 119 15:56:44 -138.297564 6.621628 BFGS: 120 15:56:44 -138.625682 6.789389 BFGS: 121 15:56:44 -138.966333 6.925218 BFGS: 122 15:56:44 -139.306646 7.050053 BFGS: 123 15:56:44 -139.638185 7.166313 BFGS: 124 15:56:44 -139.962072 7.282572 BFGS: 125 15:56:44 -140.273374 7.405061 BFGS: 126 15:56:44 -140.576047 7.475855 BFGS: 127 15:56:44 -140.881038 7.521063 BFGS: 128 15:56:44 -141.183560 7.584308 BFGS: 129 15:56:45 -141.507256 7.639873 BFGS: 130 15:56:45 -141.887899 7.686228 BFGS: 131 15:56:45 -142.351076 7.730947 BFGS: 132 15:56:45 -142.889171 7.810813 BFGS: 133 15:56:45 -143.499677 7.899207 BFGS: 134 15:56:45 -144.155320 8.010670 BFGS: 135 15:56:45 -144.767829 8.120665 BFGS: 136 15:56:45 -145.295870 8.219282 BFGS: 137 15:56:46 -145.965863 8.352689 BFGS: 138 15:56:46 -147.005826 8.507681 BFGS: 139 15:56:46 -148.336418 8.693716 BFGS: 140 15:56:46 -149.892098 8.899811 BFGS: 141 15:56:46 -151.050527 9.071429 BFGS: 142 15:56:46 -152.261940 9.205370 BFGS: 143 15:56:46 -153.416006 9.305109 BFGS: 144 15:56:46 -154.442560 9.376570 BFGS: 145 15:56:46 -155.387209 9.415438 BFGS: 146 15:56:46 -156.318995 9.463524 BFGS: 147 15:56:46 -157.218984 9.505678 BFGS: 148 15:56:46 -158.096148 9.547092 BFGS: 149 15:56:47 -158.961030 9.572922 BFGS: 150 15:56:47 -159.824144 9.598462 BFGS: 151 15:56:47 -160.707812 9.662758 BFGS: 152 15:56:47 -161.580180 9.712026 BFGS: 153 15:56:47 -162.465677 9.751252 BFGS: 154 15:56:47 -163.338824 9.776759 BFGS: 155 15:56:47 -164.244610 9.799534 BFGS: 156 15:56:47 -165.127541 9.812886 BFGS: 157 15:56:47 -166.069954 9.824492 BFGS: 158 15:56:47 -166.999581 12.378596 BFGS: 159 15:56:47 -168.437396 11.130482 BFGS: 160 15:56:47 -169.788818 14.178972 BFGS: 161 15:56:48 -171.248364 14.550686 BFGS: 162 15:56:48 -172.729183 14.605037 BFGS: 163 15:56:48 -174.200197 14.634799 BFGS: 164 15:56:48 -175.649391 14.647955 BFGS: 165 15:56:48 -177.098281 14.648094 BFGS: 166 15:56:48 -178.563905 14.639315 BFGS: 167 15:56:48 -180.044307 14.628836 BFGS: 168 15:56:48 -181.570753 14.599426 BFGS: 169 15:56:48 -183.123246 14.553799 BFGS: 170 15:56:48 -184.675389 14.475001 BFGS: 171 15:56:48 -186.146817 14.351807 BFGS: 172 15:56:49 -187.554482 14.172354 BFGS: 173 15:56:49 -188.900894 13.990787 BFGS: 174 15:56:49 -190.202469 13.809741 BFGS: 175 15:56:49 -191.494538 13.653106 BFGS: 176 15:56:49 -192.843875 13.482032 BFGS: 177 15:56:49 -194.273630 13.320120 BFGS: 178 15:56:49 -195.782959 13.194913 BFGS: 179 15:56:49 -197.311290 13.116520 BFGS: 180 15:56:49 -198.853294 13.078450 BFGS: 181 15:56:49 -200.451341 13.088744 BFGS: 182 15:56:49 -202.143998 13.108018 BFGS: 183 15:56:49 -203.841019 13.087628 BFGS: 184 15:56:49 -205.476340 12.986709 BFGS: 185 15:56:50 -206.894100 12.847147 BFGS: 186 15:56:50 -208.198557 12.650134 BFGS: 187 15:56:50 -209.400914 12.444946 BFGS: 188 15:56:50 -210.529080 12.181733 BFGS: 189 15:56:50 -211.542916 11.937287 BFGS: 190 15:56:50 -212.526444 11.731983 BFGS: 191 15:56:50 -213.429656 11.533046 BFGS: 192 15:56:50 -214.262117 11.312469 BFGS: 193 15:56:50 -215.071052 11.092870 BFGS: 194 15:56:50 -215.896259 10.897495 BFGS: 195 15:56:50 -216.763628 10.731481 BFGS: 196 15:56:50 -217.715066 10.602567 BFGS: 197 15:56:50 -218.796048 10.592464 BFGS: 198 15:56:51 -220.095365 10.921857 BFGS: 199 15:56:51 -221.711368 11.209376 BFGS: 200 15:56:51 -223.786497 11.463524 BFGS: 201 15:56:51 -225.456275 11.908248 BFGS: 202 15:56:51 -227.012962 12.339773 BFGS: 203 15:56:51 -228.417612 12.681979 BFGS: 204 15:56:51 -229.777864 12.938473 BFGS: 205 15:56:51 -231.146799 13.331701 BFGS: 206 15:56:51 -232.849125 13.595114 BFGS: 207 15:56:51 -234.283141 13.364992 BFGS: 208 15:56:51 -235.542241 13.322181 BFGS: 209 15:56:51 -236.784023 13.557801 BFGS: 210 15:56:52 -238.337431 18.098995 BFGS: 211 15:56:52 -240.600562 20.710774 BFGS: 212 15:56:52 -242.839723 21.035510 BFGS: 213 15:56:52 -245.123442 21.257429 BFGS: 214 15:56:52 -247.403259 21.247956 BFGS: 215 15:56:52 -249.654860 21.072469 BFGS: 216 15:56:52 -251.967345 20.868787 BFGS: 217 15:56:52 -254.148951 20.704213 BFGS: 218 15:56:52 -256.362540 20.772909 BFGS: 219 15:56:52 -258.580875 20.939272 BFGS: 220 15:56:52 -260.793921 20.774723 BFGS: 221 15:56:53 -262.959193 19.981926 BFGS: 222 15:56:53 -265.128085 18.921766 BFGS: 223 15:56:53 -267.310679 17.398255 BFGS: 224 15:56:53 -269.514641 15.223276 BFGS: 225 15:56:53 -271.825929 14.737902 BFGS: 226 15:56:53 -273.994666 15.315529 BFGS: 227 15:56:53 -276.056523 15.591117 BFGS: 228 15:56:53 -278.144365 15.655471 BFGS: 229 15:56:53 -280.398761 15.793455 BFGS: 230 15:56:54 -282.752763 16.249452 BFGS: 231 15:56:54 -285.160083 16.838317 BFGS: 232 15:56:54 -287.520898 17.511032 BFGS: 233 15:56:54 -289.756656 18.167896 BFGS: 234 15:56:54 -291.819236 18.708341 BFGS: 235 15:56:54 -294.037745 20.365894 BFGS: 236 15:56:54 -295.969188 21.014675 BFGS: 237 15:56:55 -298.149909 21.578532 BFGS: 238 15:56:55 -300.097497 17.834856 BFGS: 239 15:56:55 -302.032018 17.263228 BFGS: 240 15:56:55 -304.082459 32.959233 BFGS: 241 15:56:55 -305.892406 39.358561 BFGS: 242 15:56:55 -307.672558 43.171713 BFGS: 243 15:56:55 -309.440391 49.519394 BFGS: 244 15:56:55 -311.179455 58.235248 BFGS: 245 15:56:55 -313.070772 93.318496 BFGS: 246 15:56:56 -315.055583 163.004330 BFGS: 247 15:56:56 -316.379425 51.379460 BFGS: 248 15:56:56 -319.335814 101.727815 BFGS: 249 15:56:56 -321.904892 44.334873 BFGS: 250 15:56:56 -324.370458 32.159722 BFGS: 251 15:56:56 -326.973126 26.155080 BFGS: 252 15:56:56 -329.581496 29.193388 BFGS: 253 15:56:56 -332.130135 25.661137 BFGS: 254 15:56:56 -334.925781 28.257663 BFGS: 255 15:56:57 -337.820618 28.462743 BFGS: 256 15:56:57 -340.787569 33.586895 BFGS: 257 15:56:57 -343.725953 33.029590 BFGS: 258 15:56:57 -346.649588 43.823232 BFGS: 259 15:56:57 -349.608826 44.269801 BFGS: 260 15:56:57 -353.545519 41.925084 BFGS: 261 15:56:57 -356.546591 48.428025 BFGS: 262 15:56:58 -360.041575 45.005772 BFGS: 263 15:56:58 -363.549719 42.533057 BFGS: 264 15:56:58 -367.059873 40.055888 BFGS: 265 15:56:58 -370.148173 38.258753 BFGS: 266 15:56:58 -373.150081 39.126605 BFGS: 267 15:56:58 -376.251849 40.497761 BFGS: 268 15:56:58 -379.436133 40.824492 BFGS: 269 15:56:58 -382.684351 41.595473 BFGS: 270 15:56:59 -385.999715 46.121238 BFGS: 271 15:56:59 -389.267412 52.478638 BFGS: 272 15:56:59 -392.201684 222.317161 BFGS: 273 15:56:59 -395.104799 114.829900 BFGS: 274 15:56:59 -399.308380 201.346188 BFGS: 275 15:56:59 -404.024070 143.921219 BFGS: 276 15:56:59 -408.847764 63.613645 BFGS: 277 15:56:59 -413.325917 65.505338 BFGS: 278 15:56:59 -418.588838 46.892432 BFGS: 279 15:56:59 -423.250135 47.505718 BFGS: 280 15:57:00 -427.116480 44.878086 BFGS: 281 15:57:00 -430.978549 42.698057 BFGS: 282 15:57:00 -434.594171 39.458215 BFGS: 283 15:57:00 -438.070161 37.910232 BFGS: 284 15:57:00 -441.381542 36.540899 BFGS: 285 15:57:00 -444.536723 36.891458 BFGS: 286 15:57:00 -447.580152 37.251354 BFGS: 287 15:57:01 -450.570906 37.691078 BFGS: 288 15:57:01 -453.561854 38.131615 BFGS: 289 15:57:01 -456.586559 38.515931 BFGS: 290 15:57:01 -459.791553 38.665405 BFGS: 291 15:57:01 -463.233942 38.834372 BFGS: 292 15:57:01 -466.776213 41.505394 BFGS: 293 15:57:01 -470.149007 44.403998 BFGS: 294 15:57:02 -473.679228 46.599829 BFGS: 295 15:57:02 -477.086880 47.228218 BFGS: 296 15:57:02 -480.415509 48.718954 BFGS: 297 15:57:02 -483.430444 49.439992 BFGS: 298 15:57:02 -486.040811 49.518765 BFGS: 299 15:57:02 -488.416576 48.970587 BFGS: 300 15:57:02 -490.450027 49.388813 BFGS: 301 15:57:03 -492.414482 50.904342 BFGS: 302 15:57:03 -494.378128 52.577209 BFGS: 303 15:57:03 -496.763662 54.727815 BFGS: 304 15:57:03 -499.705416 57.521107 BFGS: 305 15:57:03 -503.134486 61.029488 BFGS: 306 15:57:03 -506.810643 64.649586 BFGS: 307 15:57:03 -510.819669 68.069712 BFGS: 308 15:57:04 -515.029342 71.638941 BFGS: 309 15:57:04 -519.217146 75.259576 BFGS: 310 15:57:04 -523.766549 79.344906 BFGS: 311 15:57:04 -528.087107 83.495116 BFGS: 312 15:57:05 -533.182994 87.903303 BFGS: 313 15:57:05 -538.402246 92.585923 BFGS: 314 15:57:05 -543.719554 97.707326 BFGS: 315 15:57:05 -549.093040 102.779965 BFGS: 316 15:57:05 -554.484617 108.030950 BFGS: 317 15:57:05 -560.043954 113.274789 BFGS: 318 15:57:05 -565.763857 118.592210 BFGS: 319 15:57:05 -571.686479 123.845157 BFGS: 320 15:57:05 -577.948874 129.041422 BFGS: 321 15:57:05 -584.836773 134.208240 BFGS: 322 15:57:05 -591.688882 138.366646 BFGS: 323 15:57:05 -598.570503 141.832360 BFGS: 324 15:57:05 -605.593119 144.820460 BFGS: 325 15:57:05 -612.717269 147.204420 BFGS: 326 15:57:05 -620.120924 149.188359 BFGS: 327 15:57:05 -627.811823 150.891175 BFGS: 328 15:57:05 -634.908479 151.865836 BFGS: 329 15:57:05 -642.656712 152.836365 BFGS: 330 15:57:05 -650.905928 154.058328 BFGS: 331 15:57:05 -658.628340 154.820661 BFGS: 332 15:57:05 -666.553082 155.655525 BFGS: 333 15:57:05 -674.310470 156.242361 BFGS: 334 15:57:05 -682.006251 156.711402 BFGS: 335 15:57:05 -689.090532 156.708766 BFGS: 336 15:57:06 -695.533934 156.624289 BFGS: 337 15:57:06 -701.511875 156.535012 BFGS: 338 15:57:06 -707.121719 156.206973 BFGS: 339 15:57:06 -713.031456 155.054249 BFGS: 340 15:57:06 -719.063386 153.972926 BFGS: 341 15:57:06 -725.237960 152.472517 BFGS: 342 15:57:06 -731.403008 151.024657 BFGS: 343 15:57:06 -737.584630 149.846586 BFGS: 344 15:57:06 -743.799705 148.347553 BFGS: 345 15:57:06 -750.144171 147.240877 BFGS: 346 15:57:06 -756.693151 146.276591 BFGS: 347 15:57:06 -763.488496 145.331293 BFGS: 348 15:57:06 -770.571244 144.533323 BFGS: 349 15:57:06 -778.038676 143.744443 BFGS: 350 15:57:06 -785.917975 142.915152 BFGS: 351 15:57:06 -794.067978 141.908533 BFGS: 352 15:57:06 -802.709222 140.480958 BFGS: 353 15:57:06 -811.765780 138.760019 BFGS: 354 15:57:06 -821.009991 136.743525 BFGS: 355 15:57:06 -830.459317 135.713279 BFGS: 356 15:57:06 -840.379786 134.485145 BFGS: 357 15:57:06 -849.377354 133.917515 BFGS: 358 15:57:06 -857.974102 132.981632 BFGS: 359 15:57:06 -866.029322 131.951355 BFGS: 360 15:57:06 -873.611691 131.012401 BFGS: 361 15:57:06 -881.385692 129.850908 BFGS: 362 15:57:06 -891.019529 127.654125 BFGS: 363 15:57:06 -899.374792 242.235939 BFGS: 364 15:57:06 -906.298849 232.858684 BFGS: 365 15:57:06 -913.179609 194.578063 BFGS: 366 15:57:07 -920.952899 311.539189 BFGS: 367 15:57:07 -926.525809 2721.900512 BFGS: 368 15:57:07 -934.002065 467.024890 BFGS: 369 15:57:07 -941.306607 282.048825 BFGS: 370 15:57:07 -949.067999 259.926851 BFGS: 371 15:57:07 -956.016980 245.036431 BFGS: 372 15:57:07 -963.184054 233.396149 BFGS: 373 15:57:07 -974.548852 213.296122 BFGS: 374 15:57:07 -983.660147 199.285451 BFGS: 375 15:57:07 -993.181149 184.547331 BFGS: 376 15:57:07 -1002.508711 174.322333 BFGS: 377 15:57:07 -1011.605526 165.025505 BFGS: 378 15:57:07 -1020.182013 157.213087 BFGS: 379 15:57:07 -1028.613156 151.161884 BFGS: 380 15:57:07 -1037.123706 146.310991 BFGS: 381 15:57:07 -1045.815779 142.926425 BFGS: 382 15:57:07 -1054.718921 140.035461 BFGS: 383 15:57:07 -1063.808834 138.622693 BFGS: 384 15:57:07 -1073.118575 136.873595 BFGS: 385 15:57:07 -1082.350088 136.954171 BFGS: 386 15:57:07 -1091.808254 136.058243 BFGS: 387 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-2655.624044 2382.638932 BFGS: 1310 16:00:20 -2655.773762 2093.580859 BFGS: 1311 16:00:21 -2655.922956 3209.077717 BFGS: 1312 16:00:21 -2655.344463 23429.313574 BFGS: 1313 16:00:21 -2656.076856 7040.943053 BFGS: 1314 16:00:21 -2655.867790 11343.199337 BFGS: 1315 16:00:22 -2656.216527 2386.776544 BFGS: 1316 16:00:22 -2656.251321 5852.035119 BFGS: 1317 16:00:22 -2656.314836 2419.477432 BFGS: 1318 16:00:23 -2656.411915 8021.150206 BFGS: 1319 16:00:23 -2656.478738 13051.777856 BFGS: 1320 16:00:23 -2656.162415 64320.992207 BFGS: 1321 16:00:23 -2656.321456 6092.138462 BFGS: 1322 16:00:24 -2656.509620 5199.574566 BFGS: 1323 16:00:24 -2656.573595 8391.060873 BFGS: 1324 16:00:24 -2656.590211 2816.497852 BFGS: 1325 16:00:24 -2656.641655 6369.622166 BFGS: 1326 16:00:25 -2655.948270 121199.873862 BFGS: 1327 16:00:25 -2656.663818 2582.384016 BFGS: 1328 16:00:25 -2656.655446 14251.104732 BFGS: 1329 16:00:26 -2656.703963 3544.407482 BFGS: 1330 16:00:26 -2656.723677 3396.195261 BFGS: 1331 16:00:26 -2656.780955 3540.244536 BFGS: 1332 16:00:26 -2656.795946 4420.107628 BFGS: 1333 16:00:27 -2656.813858 19438.873040 Minimization stalled after 1334 steps. Maximum force component: 25879.8664128025 eV/Angstrom Maximum stress component: 4.810822376446119 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[9.99319378e-01 9.99085530e-01 5.00806684e-01] [6.80621731e-04 9.14469820e-04 4.99193316e-01] [9.92945163e-01 9.91084998e-01 5.08382729e-01] [7.05483659e-03 8.91500194e-03 4.91617271e-01] [6.68844416e-03 9.29250920e-03 4.91602965e-01] [9.93311556e-01 9.90707491e-01 5.08397035e-01] [9.90687946e-01 9.88815997e-01 5.10614307e-01] [9.31205374e-03 1.11840029e-02 4.89385693e-01] [9.52568285e-04 6.28381996e-04 4.99200922e-01] [9.99047432e-01 9.99371618e-01 5.00799078e-01] [9.99319375e-01 9.99083598e-01 5.00806673e-01] [6.80624987e-04 9.16401618e-04 4.99193327e-01] [7.01913190e-03 9.26792522e-03 4.91599201e-01] [9.92980868e-01 9.90732075e-01 5.08400799e-01] [2.46075503e-01 9.52617466e-01 7.82154127e-01] [7.53924497e-01 4.73825341e-02 2.17845873e-01] [6.01710784e-01 4.41747027e-01 6.76279570e-01] [3.98289216e-01 5.58252973e-01 3.23720430e-01] [7.69286664e-01 2.26534718e-02 2.30737023e-01] [2.30713336e-01 9.77346528e-01 7.69262977e-01] [7.32579937e-01 9.13597235e-02 1.97386070e-01] [2.67420063e-01 9.08640277e-01 8.02613930e-01]] cellpar = Cell([[4.041817160337588, -0.8303023456904367, 1.326657908757106], [1.94819258082413, 2.5957900096521054, 2.904818528620215], [2.513496895901497, 1.1642403684793985, 6.986107291214084]]) forces = [[ 2.58798664e+04 2.16031140e+03 -1.78707175e+04] [-2.58798664e+04 -2.16031140e+03 1.78707175e+04] [ 1.85517042e+03 -1.39016264e+03 1.34760415e+03] [-1.85517042e+03 1.39016264e+03 -1.34760415e+03] [ 7.59119841e+02 -1.10765392e+03 -2.94949163e+02] [-7.59119841e+02 1.10765392e+03 2.94949163e+02] [ 9.40458730e+01 -4.21904488e+02 -1.06674966e+02] [-9.40458730e+01 4.21904488e+02 1.06674966e+02] [-2.66416150e+02 4.56790543e+02 3.85994557e+02] [ 2.66416150e+02 -4.56790543e+02 -3.85994557e+02] [-2.58406156e+04 -2.19839155e+03 1.85867981e+04] [ 2.58406156e+04 2.19839155e+03 -1.85867981e+04] [ 1.19910420e+03 -1.21007698e+03 2.04608386e+03] [-1.19910420e+03 1.21007698e+03 -2.04608386e+03] [-5.95452510e+01 -3.76218564e+01 -7.70398379e+01] [ 5.95452510e+01 3.76218564e+01 7.70398379e+01] [ 3.21049801e+01 -4.31913504e+01 1.34169705e+01] [-3.21049801e+01 4.31913504e+01 -1.34169705e+01] [-1.26179562e+02 -6.88597837e+01 1.37854538e+01] [ 1.26179562e+02 6.88597837e+01 -1.37854538e+01] [-3.54297340e+00 -1.03910527e+02 2.97632519e+01] [ 3.54297340e+00 1.03910527e+02 -2.97632519e+01]] stress = [ 3.71593124 2.67803899 -2.41866972 4.81082238 -0.42508361 2.55494428] energy per atom = -120.76426628987059 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti'] representative atom coordinates = [[0.09494782 0.84670575 0.98661931] [0.55806074 0.81859301 0.05634668] [0.87276614 0.53819515 0.10615909] [0.29595614 0.42879962 0.11819207] [0.52752196 0.19846009 0.21827623] [0.99576091 0.03612386 0.20964443] [0.57235345 0.73970636 0.27799887] [0.1920895 0.12191137 0.08542944] [0.21043973 0.64207915 0.04274556] [0.58934333 0.48141207 0.19559846] [0.66361764 0.96425516 0.19853512]] spacegroup = 2 cell = [[5.6586, 0, 0], [-1.8104636227839, 6.517409233014, 0], [0.69028516402992, -1.5525996840508, 11.733208937601]] ========================================= Step Time Energy fmax BFGS: 0 16:00:29 -49.429253 2.367579 BFGS: 1 16:00:29 -50.142462 2.311817 BFGS: 2 16:00:29 -51.192655 2.401169 BFGS: 3 16:00:29 -52.245068 2.642671 BFGS: 4 16:00:29 -53.289097 2.521208 BFGS: 5 16:00:29 -54.260733 2.396971 BFGS: 6 16:00:29 -55.169030 2.311538 BFGS: 7 16:00:29 -56.021199 2.344089 BFGS: 8 16:00:29 -56.858676 2.542929 BFGS: 9 16:00:29 -57.678043 2.821926 BFGS: 10 16:00:29 -58.478931 3.089603 BFGS: 11 16:00:29 -59.254034 3.373469 BFGS: 12 16:00:29 -60.009406 3.664724 BFGS: 13 16:00:29 -60.753690 3.907901 BFGS: 14 16:00:29 -61.483087 4.027101 BFGS: 15 16:00:29 -62.191318 4.016421 BFGS: 16 16:00:29 -62.884098 3.982394 BFGS: 17 16:00:29 -63.564974 3.915535 BFGS: 18 16:00:29 -64.233043 3.819197 BFGS: 19 16:00:29 -64.881732 3.710192 BFGS: 20 16:00:29 -65.507314 3.602534 BFGS: 21 16:00:29 -66.111532 3.465781 BFGS: 22 16:00:29 -66.690367 3.328840 BFGS: 23 16:00:29 -67.246475 3.100250 BFGS: 24 16:00:29 -67.785925 2.693371 BFGS: 25 16:00:29 -68.288054 2.613394 BFGS: 26 16:00:29 -68.794085 2.831848 BFGS: 27 16:00:29 -69.286935 3.023214 BFGS: 28 16:00:30 -69.781231 3.053615 BFGS: 29 16:00:30 -70.229028 2.833993 BFGS: 30 16:00:30 -70.644092 2.722646 BFGS: 31 16:00:30 -71.054029 2.725411 BFGS: 32 16:00:30 -71.527204 2.692586 BFGS: 33 16:00:30 -72.007044 2.641328 BFGS: 34 16:00:30 -72.485968 2.567265 BFGS: 35 16:00:30 -72.964274 2.455023 BFGS: 36 16:00:30 -73.441424 2.350800 BFGS: 37 16:00:30 -73.974068 2.491411 BFGS: 38 16:00:30 -74.625590 2.098766 BFGS: 39 16:00:30 -75.207817 2.015527 BFGS: 40 16:00:30 -75.837403 2.310250 BFGS: 41 16:00:30 -76.523072 2.726884 BFGS: 42 16:00:30 -77.362911 3.282719 BFGS: 43 16:00:30 -78.115238 2.957172 BFGS: 44 16:00:30 -78.907611 3.944576 BFGS: 45 16:00:30 -79.926336 3.568583 BFGS: 46 16:00:30 -80.929793 4.429061 BFGS: 47 16:00:30 -82.209770 4.724405 BFGS: 48 16:00:30 -83.559658 4.834521 BFGS: 49 16:00:30 -84.942618 4.934706 BFGS: 50 16:00:30 -86.282989 9.049254 BFGS: 51 16:00:30 -87.117609 24.456286 BFGS: 52 16:00:30 -88.246428 61.496139 BFGS: 53 16:00:30 -89.072908 12.772543 BFGS: 54 16:00:30 -89.963912 12.528679 BFGS: 55 16:00:30 -90.825545 11.744120 BFGS: 56 16:00:30 -91.664071 11.281859 BFGS: 57 16:00:30 -92.495563 11.331210 BFGS: 58 16:00:30 -93.351146 12.107463 BFGS: 59 16:00:30 -94.255722 15.938381 BFGS: 60 16:00:30 -95.218033 27.365387 BFGS: 61 16:00:30 -95.701276 88.157708 BFGS: 62 16:00:30 -94.270762 26.485238 BFGS: 63 16:00:30 -96.045247 18.659903 BFGS: 64 16:00:30 -97.298374 11.793989 BFGS: 65 16:00:30 -98.430371 12.303250 BFGS: 66 16:00:30 -99.278939 14.194013 BFGS: 67 16:00:30 -100.012256 15.329040 BFGS: 68 16:00:30 -100.752869 16.435519 BFGS: 69 16:00:30 -101.497459 17.775307 BFGS: 70 16:00:30 -102.240982 19.275301 BFGS: 71 16:00:30 -102.965020 20.530812 BFGS: 72 16:00:30 -103.639304 20.514095 BFGS: 73 16:00:30 -104.284502 20.345340 BFGS: 74 16:00:30 -104.901529 19.812899 BFGS: 75 16:00:30 -105.510271 19.443255 BFGS: 76 16:00:30 -106.201966 24.891437 BFGS: 77 16:00:30 -106.789743 22.342403 BFGS: 78 16:00:30 -107.365558 23.890639 BFGS: 79 16:00:30 -107.913417 27.222305 BFGS: 80 16:00:31 -108.643327 18.008824 BFGS: 81 16:00:31 -109.402851 17.793429 BFGS: 82 16:00:31 -110.146856 17.464999 BFGS: 83 16:00:31 -111.002168 17.015133 BFGS: 84 16:00:31 -111.968129 17.033609 BFGS: 85 16:00:31 -113.095897 17.098702 BFGS: 86 16:00:31 -114.212934 17.140336 BFGS: 87 16:00:31 -115.313030 17.134736 BFGS: 88 16:00:31 -116.401718 17.046009 BFGS: 89 16:00:31 -117.479769 16.902557 BFGS: 90 16:00:31 -118.550612 16.737624 BFGS: 91 16:00:31 -119.619170 16.572920 BFGS: 92 16:00:31 -120.683368 16.416053 BFGS: 93 16:00:31 -121.746396 16.286122 BFGS: 94 16:00:31 -122.803544 16.266538 BFGS: 95 16:00:31 -123.873489 16.366511 BFGS: 96 16:00:31 -124.980931 16.569294 BFGS: 97 16:00:31 -126.138694 16.840322 BFGS: 98 16:00:31 -127.338293 17.149440 BFGS: 99 16:00:31 -128.337059 17.293417 BFGS: 100 16:00:31 -129.621428 20.301186 BFGS: 101 16:00:31 -130.900917 23.539404 BFGS: 102 16:00:31 -132.158401 26.989047 BFGS: 103 16:00:31 -133.369892 13.116903 BFGS: 104 16:00:31 -133.936092 241.389395 BFGS: 105 16:00:31 -134.801779 48.217927 BFGS: 106 16:00:31 -135.958623 21.527213 BFGS: 107 16:00:31 -135.720501 34.167304 BFGS: 108 16:00:31 -134.792015 43.401883 BFGS: 109 16:00:31 -136.725523 71.850869 BFGS: 110 16:00:31 -136.595268 152.452548 BFGS: 111 16:00:31 -138.940114 94.949337 BFGS: 112 16:00:31 -138.590753 70.683462 BFGS: 113 16:00:31 -137.383151 44.312726 BFGS: 114 16:00:31 -138.822231 56.158295 BFGS: 115 16:00:31 -140.288341 65.958039 BFGS: 116 16:00:31 -141.889764 96.146714 BFGS: 117 16:00:31 -142.738836 44.292493 BFGS: 118 16:00:31 -143.613646 42.900850 BFGS: 119 16:00:31 -144.333091 82.215171 BFGS: 120 16:00:31 -144.940579 29.048114 BFGS: 121 16:00:31 -145.003097 291.467532 BFGS: 122 16:00:32 -145.338609 36.287403 BFGS: 123 16:00:32 -145.535758 77.526260 BFGS: 124 16:00:32 -145.793329 73.165673 BFGS: 125 16:00:32 -146.090808 54.989065 BFGS: 126 16:00:32 -146.342469 198.011624 BFGS: 127 16:00:32 -144.921010 558.443192 BFGS: 128 16:00:32 -144.536420 345.693313 BFGS: 129 16:00:32 -145.902678 193.233422 BFGS: 130 16:00:32 -145.922296 272.094718 BFGS: 131 16:00:32 -146.622320 59.479595 BFGS: 132 16:00:32 -146.663998 69.162362 BFGS: 133 16:00:32 -146.879971 68.475681 BFGS: 134 16:00:32 -147.024824 143.998270 BFGS: 135 16:00:32 -147.202686 135.211136 BFGS: 136 16:00:32 -146.517497 1346.869295 BFGS: 137 16:00:32 -146.444647 380.970452 BFGS: 138 16:00:32 -147.063255 77.388267 BFGS: 139 16:00:32 -147.265129 160.141932 BFGS: 140 16:00:32 -147.504859 199.476708 BFGS: 141 16:00:32 -147.487270 206.608205 BFGS: 142 16:00:32 -147.461799 218.812997 BFGS: 143 16:00:32 -147.791053 321.546517 BFGS: 144 16:00:32 -144.714344 2461.355168 BFGS: 145 16:00:32 -145.596995 321.517345 BFGS: 146 16:00:32 -145.096840 371.907885 BFGS: 147 16:00:32 -146.890958 364.202825 BFGS: 148 16:00:32 -146.745830 242.826019 BFGS: 149 16:00:32 -147.396951 137.838733 BFGS: 150 16:00:32 -147.577831 222.702164 BFGS: 151 16:00:32 -147.852408 207.558183 BFGS: 152 16:00:32 -147.984677 343.947180 BFGS: 153 16:00:32 -148.051300 184.311862 BFGS: 154 16:00:32 -148.087264 218.787146 BFGS: 155 16:00:32 -147.900531 1261.016866 BFGS: 156 16:00:33 -148.325502 481.260263 BFGS: 157 16:00:33 -148.426024 115.108969 BFGS: 158 16:00:33 -148.523916 149.154740 BFGS: 159 16:00:33 -148.618499 217.675449 BFGS: 160 16:00:33 -148.707163 271.293061 BFGS: 161 16:00:33 -148.790203 299.828593 BFGS: 162 16:00:33 -148.864295 310.428512 BFGS: 163 16:00:33 -148.942190 240.926121 BFGS: 164 16:00:33 -149.025947 309.112693 BFGS: 165 16:00:33 -149.103599 962.933081 BFGS: 166 16:00:33 -149.163822 1840.066518 BFGS: 167 16:00:33 -149.118672 14202.363724 BFGS: 168 16:00:33 -149.014360 3254.102703 BFGS: 169 16:00:33 -149.112275 1399.940801 BFGS: 170 16:00:33 -148.515172 4805.280520 BFGS: 171 16:00:33 -148.537421 732.135114 BFGS: 172 16:00:33 -149.053365 811.275072 BFGS: 173 16:00:33 -148.776762 1364.849731 BFGS: 174 16:00:33 -149.322185 754.385156 BFGS: 175 16:00:33 -149.286616 766.619922 BFGS: 176 16:00:33 -149.496095 681.554864 BFGS: 177 16:00:33 -149.533961 668.069655 BFGS: 178 16:00:33 -149.623752 635.350770 BFGS: 179 16:00:33 -149.728260 596.297446 BFGS: 180 16:00:33 -149.818491 553.133676 BFGS: 181 16:00:33 -149.899699 502.123200 BFGS: 182 16:00:33 -149.976530 428.478267 BFGS: 183 16:00:33 -150.045527 334.108437 BFGS: 184 16:00:33 -150.109859 195.736106 BFGS: 185 16:00:33 -150.168680 117.492319 BFGS: 186 16:00:33 -150.223310 236.274673 BFGS: 187 16:00:33 -150.275046 414.297287 BFGS: 188 16:00:33 -150.326697 570.493870 BFGS: 189 16:00:33 -150.379713 711.052633 BFGS: 190 16:00:33 -150.442165 793.317491 BFGS: 191 16:00:34 -150.523885 822.477639 BFGS: 192 16:00:34 -150.636133 836.274693 BFGS: 193 16:00:34 -150.792568 847.975600 BFGS: 194 16:00:34 -151.019504 900.186015 BFGS: 195 16:00:34 -151.418969 972.902210 BFGS: 196 16:00:34 -151.937644 1106.043969 BFGS: 197 16:00:34 -152.303421 1357.958327 BFGS: 198 16:00:34 -152.787040 1648.745969 BFGS: 199 16:00:34 -153.228856 1715.173294 BFGS: 200 16:00:34 -153.675110 1550.227109 BFGS: 201 16:00:34 -154.132699 1511.501468 BFGS: 202 16:00:34 -154.585977 1446.587077 BFGS: 203 16:00:34 -155.028721 1329.624073 BFGS: 204 16:00:34 -155.449076 1198.210271 BFGS: 205 16:00:34 -155.843276 1043.140099 BFGS: 206 16:00:34 -156.214123 900.336517 BFGS: 207 16:00:34 -156.567532 758.719974 BFGS: 208 16:00:34 -156.903177 611.878549 BFGS: 209 16:00:34 -157.221228 452.566581 BFGS: 210 16:00:34 -157.508490 296.176076 BFGS: 211 16:00:34 -157.765044 153.614423 BFGS: 212 16:00:34 -157.989757 79.422304 BFGS: 213 16:00:34 -158.184458 153.107103 BFGS: 214 16:00:34 -158.344133 270.518400 BFGS: 215 16:00:34 -158.483066 355.880975 BFGS: 216 16:00:34 -158.613835 463.080372 BFGS: 217 16:00:34 -158.740138 480.878451 BFGS: 218 16:00:34 -158.861621 644.136585 BFGS: 219 16:00:34 -158.970101 596.942133 BFGS: 220 16:00:34 -159.072857 691.031593 BFGS: 221 16:00:34 -159.177600 695.815050 BFGS: 222 16:00:35 -159.281194 714.477255 BFGS: 223 16:00:35 -159.387425 747.586191 BFGS: 224 16:00:35 -159.495546 746.150374 BFGS: 225 16:00:35 -159.606881 782.023233 BFGS: 226 16:00:35 -159.719890 804.092141 BFGS: 227 16:00:35 -159.859238 885.237184 BFGS: 228 16:00:35 -160.042885 834.199291 BFGS: 229 16:00:35 -160.268245 1101.966324 BFGS: 230 16:00:35 -160.484942 1236.754859 BFGS: 231 16:00:35 -160.721940 1479.802921 BFGS: 232 16:00:35 -160.966844 1644.291031 BFGS: 233 16:00:35 -161.356568 1551.521103 BFGS: 234 16:00:35 -161.728871 1545.744403 BFGS: 235 16:00:35 -162.096405 1486.676333 BFGS: 236 16:00:35 -162.370482 1629.119692 BFGS: 237 16:00:35 -162.653571 1640.191875 BFGS: 238 16:00:35 -162.958885 1577.069507 BFGS: 239 16:00:35 -163.380055 1378.063342 BFGS: 240 16:00:35 -163.749190 660.319576 BFGS: 241 16:00:35 -164.094786 646.648880 BFGS: 242 16:00:35 -164.438222 738.445008 BFGS: 243 16:00:35 -164.785687 844.078283 BFGS: 244 16:00:35 -165.140029 957.908693 BFGS: 245 16:00:35 -165.504787 1028.075492 BFGS: 246 16:00:35 -165.874759 1102.506965 BFGS: 247 16:00:35 -166.269234 1075.871727 BFGS: 248 16:00:35 -166.695166 1083.111429 BFGS: 249 16:00:35 -167.150249 1055.118341 BFGS: 250 16:00:35 -167.585285 1023.361597 BFGS: 251 16:00:36 -168.119198 968.308281 BFGS: 252 16:00:36 -168.694810 936.696979 BFGS: 253 16:00:36 -169.125983 679.264909 BFGS: 254 16:00:36 -169.503059 541.744028 BFGS: 255 16:00:36 -169.805887 374.042835 BFGS: 256 16:00:36 -170.087112 428.597846 BFGS: 257 16:00:36 -170.337890 498.573455 BFGS: 258 16:00:36 -170.569740 623.613334 BFGS: 259 16:00:36 -170.789754 704.275128 BFGS: 260 16:00:36 -170.998600 764.174573 BFGS: 261 16:00:36 -171.199416 791.728297 BFGS: 262 16:00:36 -171.394420 790.863777 BFGS: 263 16:00:36 -171.589367 767.363092 BFGS: 264 16:00:36 -171.780733 733.365470 BFGS: 265 16:00:36 -171.971974 687.703154 BFGS: 266 16:00:36 -172.167697 634.125377 BFGS: 267 16:00:36 -172.369879 575.625420 BFGS: 268 16:00:36 -172.591888 513.597150 BFGS: 269 16:00:36 -172.834938 453.986954 BFGS: 270 16:00:36 -173.090818 401.630881 BFGS: 271 16:00:36 -173.360995 357.000811 BFGS: 272 16:00:36 -173.647932 319.669194 BFGS: 273 16:00:36 -173.938454 289.904306 BFGS: 274 16:00:36 -174.237353 266.874043 BFGS: 275 16:00:36 -174.548722 249.575800 BFGS: 276 16:00:36 -174.875882 236.791141 BFGS: 277 16:00:36 -175.220146 227.164758 BFGS: 278 16:00:36 -175.580861 219.398391 BFGS: 279 16:00:36 -175.969228 212.590443 BFGS: 280 16:00:37 -176.390589 205.955278 BFGS: 281 16:00:37 -176.834280 198.984953 BFGS: 282 16:00:37 -177.288852 191.735468 BFGS: 283 16:00:37 -177.746323 184.408157 BFGS: 284 16:00:37 -178.199912 177.048402 BFGS: 285 16:00:37 -178.645016 169.770557 BFGS: 286 16:00:37 -179.072297 162.932892 BFGS: 287 16:00:37 -179.483264 156.441499 BFGS: 288 16:00:37 -179.872509 151.182536 BFGS: 289 16:00:37 -180.264142 149.295229 BFGS: 290 16:00:37 -180.656502 147.011286 BFGS: 291 16:00:37 -181.034416 144.955031 BFGS: 292 16:00:37 -181.403329 143.274408 BFGS: 293 16:00:37 -181.760027 142.271552 BFGS: 294 16:00:37 -182.075814 142.042281 BFGS: 295 16:00:37 -182.369096 142.237837 BFGS: 296 16:00:37 -182.655628 142.373648 BFGS: 297 16:00:37 -182.938333 142.482585 BFGS: 298 16:00:37 -183.235840 142.047956 BFGS: 299 16:00:37 -183.549557 141.053723 BFGS: 300 16:00:37 -183.883124 139.747824 BFGS: 301 16:00:37 -184.246571 138.187443 BFGS: 302 16:00:37 -184.622656 136.292092 BFGS: 303 16:00:37 -184.999841 134.069334 BFGS: 304 16:00:37 -185.370402 131.572476 BFGS: 305 16:00:37 -185.733362 128.853126 BFGS: 306 16:00:37 -186.084594 125.951677 BFGS: 307 16:00:37 -186.421931 122.934117 BFGS: 308 16:00:37 -186.740813 119.843370 BFGS: 309 16:00:37 -187.038367 116.753337 BFGS: 310 16:00:38 -187.317310 113.690944 BFGS: 311 16:00:38 -187.579668 110.733936 BFGS: 312 16:00:38 -187.826915 107.705643 BFGS: 313 16:00:38 -188.057050 105.108309 BFGS: 314 16:00:38 -188.281258 102.230995 BFGS: 315 16:00:38 -188.487551 99.690725 BFGS: 316 16:00:38 -188.685524 96.911461 BFGS: 317 16:00:38 -188.874539 94.483119 BFGS: 318 16:00:38 -189.053674 92.009299 BFGS: 319 16:00:38 -189.227739 89.617542 BFGS: 320 16:00:38 -189.396642 87.283315 BFGS: 321 16:00:38 -189.563165 84.976736 BFGS: 322 16:00:38 -189.726091 82.743494 BFGS: 323 16:00:38 -189.887909 80.461723 BFGS: 324 16:00:38 -190.050583 78.250696 BFGS: 325 16:00:38 -190.211502 76.026202 BFGS: 326 16:00:38 -190.384573 73.756812 BFGS: 327 16:00:38 -190.564343 71.461640 BFGS: 328 16:00:38 -190.801903 69.447487 BFGS: 329 16:00:38 -191.017392 67.329051 BFGS: 330 16:00:38 -191.290445 65.370765 BFGS: 331 16:00:38 -191.275098 108.239253 BFGS: 332 16:00:38 -190.475174 66.494604 BFGS: 333 16:00:38 -191.665127 67.089041 BFGS: 334 16:00:38 -191.813806 67.782225 BFGS: 335 16:00:38 -190.415695 74.351185 BFGS: 336 16:00:38 -190.753278 72.435612 BFGS: 337 16:00:38 -191.233430 67.790913 BFGS: 338 16:00:38 -191.690782 63.464442 BFGS: 339 16:00:38 -191.588000 57.956053 BFGS: 340 16:00:38 -192.059684 63.029602 BFGS: 341 16:00:38 -192.334665 66.517894 BFGS: 342 16:00:39 -192.547013 68.956353 BFGS: 343 16:00:39 -192.739035 70.072992 BFGS: 344 16:00:39 -192.850368 72.241629 BFGS: 345 16:00:39 -192.934753 75.430442 BFGS: 346 16:00:39 -193.002551 77.144271 BFGS: 347 16:00:39 -193.081314 77.608878 BFGS: 348 16:00:39 -193.176822 74.407031 BFGS: 349 16:00:39 -193.282504 69.953897 BFGS: 350 16:00:39 -193.366035 68.984957 BFGS: 351 16:00:39 -193.463647 67.518018 BFGS: 352 16:00:39 -193.548179 65.923900 BFGS: 353 16:00:39 -193.616726 64.331176 BFGS: 354 16:00:39 -193.674273 62.788886 BFGS: 355 16:00:39 -193.724465 104.229718 BFGS: 356 16:00:39 -193.352556 4140.387506 BFGS: 357 16:00:39 -193.598642 2614.996402 BFGS: 358 16:00:39 -193.756605 1375.165435 BFGS: 359 16:00:39 -193.878394 1186.304151 BFGS: 360 16:00:39 -193.896250 2088.963671 BFGS: 361 16:00:39 -194.130648 1356.250432 BFGS: 362 16:00:39 -193.016325 2420.456301 BFGS: 363 16:00:39 -193.861350 4494.090666 BFGS: 364 16:00:39 -194.282554 547.443318 BFGS: 365 16:00:39 -194.341338 636.396111 BFGS: 366 16:00:39 -194.375970 143.766424 BFGS: 367 16:00:39 -194.394528 222.313664 BFGS: 368 16:00:39 -194.423744 386.385880 BFGS: 369 16:00:39 -194.470393 455.791550 BFGS: 370 16:00:39 -194.533506 428.013835 BFGS: 371 16:00:39 -194.600139 354.897511 BFGS: 372 16:00:39 -194.668907 274.758826 BFGS: 373 16:00:39 -194.747265 192.397227 BFGS: 374 16:00:40 -194.818270 132.509600 BFGS: 375 16:00:40 -194.903659 84.349453 BFGS: 376 16:00:40 -194.983654 92.625950 BFGS: 377 16:00:40 -195.089318 92.182781 BFGS: 378 16:00:40 -195.181055 79.505933 BFGS: 379 16:00:40 -195.144969 78.625420 BFGS: 380 16:00:40 -195.244721 48.537260 BFGS: 381 16:00:40 -195.276461 60.762362 BFGS: 382 16:00:40 -195.311017 55.777862 BFGS: 383 16:00:40 -195.363223 47.923927 BFGS: 384 16:00:40 -195.410086 38.818263 BFGS: 385 16:00:40 -195.452362 34.477135 BFGS: 386 16:00:40 -195.487876 33.680346 BFGS: 387 16:00:40 -195.502970 44.002585 BFGS: 388 16:00:40 -195.523662 30.122562 BFGS: 389 16:00:40 -195.539092 38.832769 BFGS: 390 16:00:40 -195.557990 30.754065 BFGS: 391 16:00:40 -195.581341 35.804457 BFGS: 392 16:00:40 -195.613014 51.303182 BFGS: 393 16:00:40 -195.642295 66.185948 BFGS: 394 16:00:40 -195.661070 84.194637 BFGS: 395 16:00:40 -195.680126 98.081218 BFGS: 396 16:00:40 -195.706458 112.558278 BFGS: 397 16:00:40 -195.729922 119.716720 BFGS: 398 16:00:40 -195.741634 116.377429 BFGS: 399 16:00:40 -195.754878 102.793231 BFGS: 400 16:00:40 -195.777462 87.006398 BFGS: 401 16:00:40 -195.802000 82.560957 BFGS: 402 16:00:40 -195.823929 92.504488 BFGS: 403 16:00:40 -195.845279 102.566084 BFGS: 404 16:00:41 -195.866164 115.014128 BFGS: 405 16:00:41 -195.887762 128.546913 BFGS: 406 16:00:41 -195.910321 144.643413 BFGS: 407 16:00:41 -195.934650 163.654482 BFGS: 408 16:00:41 -195.959310 188.572340 BFGS: 409 16:00:41 -195.984465 220.386640 BFGS: 410 16:00:41 -196.010074 261.692071 BFGS: 411 16:00:41 -196.035055 317.828047 BFGS: 412 16:00:41 -196.060966 393.844549 BFGS: 413 16:00:41 -196.086027 504.867621 BFGS: 414 16:00:41 -196.110921 655.454218 BFGS: 415 16:00:41 -196.133234 873.768295 BFGS: 416 16:00:41 -196.158471 1189.724143 BFGS: 417 16:00:41 -196.183835 1491.914477 BFGS: 418 16:00:41 -196.221326 1814.227355 BFGS: 419 16:00:41 -196.256641 2128.710072 BFGS: 420 16:00:41 -196.301345 1627.366790 BFGS: 421 16:00:41 -196.316514 3214.938371 BFGS: 422 16:00:41 -196.287706 8812.935945 BFGS: 423 16:00:41 -196.125104 11117.027288 BFGS: 424 16:00:41 -196.179787 5030.751468 BFGS: 425 16:00:41 -196.216908 4894.132739 BFGS: 426 16:00:41 -196.312091 2515.950367 BFGS: 427 16:00:41 -196.404351 2614.829262 BFGS: 428 16:00:41 -196.480521 2261.081134 BFGS: 429 16:00:41 -196.530109 3312.465898 BFGS: 430 16:00:41 -196.592493 4128.485265 BFGS: 431 16:00:41 -196.510076 14845.719198 BFGS: 432 16:00:41 -196.530930 4574.171877 BFGS: 433 16:00:41 -196.677639 3999.167621 BFGS: 434 16:00:41 -196.803862 3233.153653 BFGS: 435 16:00:41 -196.919353 2776.937820 BFGS: 436 16:00:42 -197.027283 2483.229950 BFGS: 437 16:00:42 -197.132326 2266.910255 BFGS: 438 16:00:42 -197.234957 2099.359419 BFGS: 439 16:00:42 -197.335091 1967.163705 BFGS: 440 16:00:42 -197.433019 1860.423685 BFGS: 441 16:00:42 -197.529181 1772.950688 BFGS: 442 16:00:42 -197.623841 1700.352742 BFGS: 443 16:00:42 -197.716978 1639.318340 BFGS: 444 16:00:42 -197.808075 1589.783097 BFGS: 445 16:00:42 -197.896598 1552.456252 BFGS: 446 16:00:42 -197.982860 1521.671095 BFGS: 447 16:00:42 -198.066973 1495.616085 BFGS: 448 16:00:42 -198.148925 1473.445261 BFGS: 449 16:00:42 -198.228763 1454.542303 BFGS: 450 16:00:42 -198.306597 1438.349723 BFGS: 451 16:00:42 -198.382639 1424.371018 BFGS: 452 16:00:42 -198.457229 1412.067727 BFGS: 453 16:00:42 -198.530711 1400.768698 BFGS: 454 16:00:42 -198.603198 1389.887616 BFGS: 455 16:00:42 -198.675175 1379.254397 BFGS: 456 16:00:42 -198.747241 1368.832221 BFGS: 457 16:00:42 -198.819811 1358.500571 BFGS: 458 16:00:42 -198.893229 1348.190189 BFGS: 459 16:00:42 -198.967852 1338.047168 BFGS: 460 16:00:42 -199.043982 1328.343893 BFGS: 461 16:00:42 -199.121708 1319.145191 BFGS: 462 16:00:42 -199.200876 1310.636070 BFGS: 463 16:00:42 -199.280414 1303.018735 BFGS: 464 16:00:42 -199.359196 1292.694663 BFGS: 465 16:00:42 -199.442287 1275.038088 BFGS: 466 16:00:42 -199.529593 1250.549746 BFGS: 467 16:00:43 -199.621485 1219.469094 BFGS: 468 16:00:43 -199.718437 1181.755856 BFGS: 469 16:00:43 -199.820821 1137.447449 BFGS: 470 16:00:43 -199.926642 1088.205382 BFGS: 471 16:00:43 -200.032313 1037.249739 BFGS: 472 16:00:43 -200.135922 990.050596 BFGS: 473 16:00:43 -200.235551 955.208760 BFGS: 474 16:00:43 -200.330030 943.899061 BFGS: 475 16:00:43 -200.419520 973.826110 BFGS: 476 16:00:43 -200.504048 1068.694995 BFGS: 477 16:00:43 -200.578536 1237.636802 BFGS: 478 16:00:43 -200.642875 1477.221014 BFGS: 479 16:00:43 -200.699341 1761.607936 BFGS: 480 16:00:43 -200.750318 2070.752923 BFGS: 481 16:00:43 -200.797261 2361.366964 BFGS: 482 16:00:43 -200.841156 2571.556424 BFGS: 483 16:00:43 -200.882581 2632.190591 BFGS: 484 16:00:43 -200.917788 2461.269741 BFGS: 485 16:00:43 -200.951997 1588.896739 BFGS: 486 16:00:43 -200.979181 1178.929670 BFGS: 487 16:00:43 -201.014393 1199.686999 BFGS: 488 16:00:43 -201.073835 1295.422290 BFGS: 489 16:00:43 -201.107673 1247.386654 BFGS: 490 16:00:43 -201.143652 814.872843 BFGS: 491 16:00:43 -201.187755 431.964753 BFGS: 492 16:00:43 -201.211454 208.289193 BFGS: 493 16:00:43 -201.232638 767.518621 BFGS: 494 16:00:43 -201.267539 1706.310625 BFGS: 495 16:00:43 -201.316770 1969.840468 BFGS: 496 16:00:44 -201.351639 731.337334 BFGS: 497 16:00:44 -201.370483 613.293490 BFGS: 498 16:00:44 -201.386175 752.183074 BFGS: 499 16:00:44 -201.395277 319.808117 BFGS: 500 16:00:44 -201.407637 556.263887 BFGS: 501 16:00:44 -201.429395 1375.209277 BFGS: 502 16:00:44 -201.442790 629.309196 BFGS: 503 16:00:44 -201.465425 321.854191 BFGS: 504 16:00:44 -201.488889 810.093169 BFGS: 505 16:00:44 -201.511401 1170.723258 BFGS: 506 16:00:44 -201.537480 1350.687631 BFGS: 507 16:00:44 -201.560385 1506.032718 BFGS: 508 16:00:44 -201.578153 1193.990431 BFGS: 509 16:00:44 -201.576821 1027.035267 BFGS: 510 16:00:44 -201.594274 388.794623 BFGS: 511 16:00:44 -201.599585 335.334673 BFGS: 512 16:00:44 -201.610910 574.673130 BFGS: 513 16:00:44 -201.619462 834.057074 BFGS: 514 16:00:44 -201.622514 1310.127679 BFGS: 515 16:00:44 -201.643139 813.262505 BFGS: 516 16:00:44 -201.655106 441.302415 BFGS: 517 16:00:44 -201.665754 665.899982 BFGS: 518 16:00:44 -201.677088 1018.117322 BFGS: 519 16:00:44 -201.689222 1170.609197 BFGS: 520 16:00:44 -201.701771 1224.661187 BFGS: 521 16:00:44 -201.714651 1100.206418 BFGS: 522 16:00:44 -201.727509 1023.426585 BFGS: 523 16:00:45 -201.739958 725.675672 BFGS: 524 16:00:45 -201.751842 908.008970 BFGS: 525 16:00:45 -201.762523 909.084947 BFGS: 526 16:00:45 -201.772622 829.092075 BFGS: 527 16:00:45 -201.781739 1214.015306 BFGS: 528 16:00:45 -201.790147 287.276479 BFGS: 529 16:00:45 -201.798095 2192.085486 BFGS: 530 16:00:45 -201.803794 6998.628782 Minimization stalled after 531 steps. Maximum force component: 6578.7663761409085 eV/Angstrom Maximum stress component: 0.025771355244638985 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[3.31305287e-01 4.50287634e-01 2.26724878e-01] [6.68694713e-01 5.49712366e-01 7.73275122e-01] [2.31708288e-04 5.00186095e-01 2.03056272e-05] [9.99768292e-01 4.99813905e-01 9.99979694e-01] [9.99767276e-01 4.99813995e-01 9.99979197e-01] [2.32724259e-04 5.00186005e-01 2.08028658e-05] [3.38742843e-01 4.58464408e-01 2.27413985e-01] [6.61257157e-01 5.41535592e-01 7.72586015e-01] [3.38591711e-01 4.57987075e-01 2.27933868e-01] [6.61408289e-01 5.42012925e-01 7.72066132e-01] [3.47566745e-01 4.65212908e-01 2.28785579e-01] [6.52433255e-01 5.34787092e-01 7.71214421e-01] [4.31602122e-01 9.88153919e-02 3.84683890e-01] [5.68397878e-01 9.01184608e-01 6.15316110e-01] [3.00575892e-01 1.10733361e-01 9.82354005e-01] [6.99424108e-01 8.89266639e-01 1.76459952e-02] [2.93924895e-01 8.73409709e-01 8.03627868e-02] [7.06075105e-01 1.26590291e-01 9.19637213e-01] [9.78481603e-01 8.47212733e-01 2.45195756e-01] [2.15183967e-02 1.52787267e-01 7.54804244e-01] [9.19560157e-01 8.27720946e-02 1.43870711e-01] [8.04398434e-02 9.17227905e-01 8.56129289e-01]] cellpar = Cell([[3.647861236949941, -2.3729933879898364, -0.37852467367974624], [-1.3059677025279834, 8.234624570866313, -0.138699436820289], [0.8962884815906708, -3.015458462045028, 15.946371551279531]]) forces = [[-2.37737881e+01 1.61658197e+01 2.37157451e+00] [ 2.37737881e+01 -1.61658197e+01 -2.37157451e+00] [-6.54276042e+03 -6.05518638e+03 -6.68539937e+02] [ 6.54276042e+03 6.05518638e+03 6.68539937e+02] [-6.57876638e+03 -6.00773777e+03 -7.08231901e+02] [ 6.57876638e+03 6.00773777e+03 7.08231901e+02] [-4.97254650e+01 -4.12417768e+01 -6.86861876e-01] [ 4.97254650e+01 4.12417768e+01 6.86861876e-01] [ 6.56153359e+01 3.31956699e+01 1.02627133e+01] [-6.56153359e+01 -3.31956699e+01 -1.02627133e+01] [ 7.45646554e+00 -8.14733813e+00 -1.11911119e+01] [-7.45646554e+00 8.14733813e+00 1.11911119e+01] [-1.57682519e-01 1.21762759e-01 1.52020255e-01] [ 1.57682519e-01 -1.21762759e-01 -1.52020255e-01] [ 7.75124453e-02 2.65606510e-01 1.04162190e-02] [-7.75124453e-02 -2.65606510e-01 -1.04162190e-02] [ 1.37108918e-01 7.32544336e-02 1.76523920e-01] [-1.37108918e-01 -7.32544336e-02 -1.76523920e-01] [-6.59213249e-02 -1.29458540e-01 2.58155239e-01] [ 6.59213249e-02 1.29458540e-01 -2.58155239e-01] [-6.59244509e-01 -4.86980442e-01 1.39261962e-01] [ 6.59244509e-01 4.86980442e-01 -1.39261962e-01]] stress = [-0.01062454 0.00816494 -0.02577136 0.00557641 0.01702905 0.00169282] energy per atom = -9.172899729218493 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1 Parameter sets [2] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 2