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: Sim_LAMMPS_Buckingham_MatsuiAkaogi_1991_TiO__SM_690504433912_000 ==== 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 13:22:07 -287.976022 4.6979 BFGS: 1 13:22:07 -289.929569 3.3427 BFGS: 2 13:22:07 -291.134037 1.7663 BFGS: 3 13:22:07 -291.884025 1.4593 BFGS: 4 13:22:07 -292.228347 1.2249 BFGS: 5 13:22:07 -292.410560 0.8924 BFGS: 6 13:22:07 -292.589956 0.9233 BFGS: 7 13:22:07 -292.712176 0.9082 BFGS: 8 13:22:07 -292.827027 0.7320 BFGS: 9 13:22:07 -292.925223 0.5575 BFGS: 10 13:22:07 -292.993580 0.4550 BFGS: 11 13:22:07 -293.042420 0.3846 BFGS: 12 13:22:07 -293.093708 0.4208 BFGS: 13 13:22:07 -293.146890 0.4583 BFGS: 14 13:22:07 -293.209843 0.5417 BFGS: 15 13:22:07 -293.281536 0.5738 BFGS: 16 13:22:07 -293.355387 0.5621 BFGS: 17 13:22:07 -293.430748 0.5664 BFGS: 18 13:22:07 -293.507488 0.5649 BFGS: 19 13:22:07 -293.583983 0.6118 BFGS: 20 13:22:07 -293.659927 0.6421 BFGS: 21 13:22:07 -293.736702 0.6517 BFGS: 22 13:22:07 -293.809882 0.6541 BFGS: 23 13:22:07 -293.882460 0.6395 BFGS: 24 13:22:07 -293.953007 0.6144 BFGS: 25 13:22:07 -294.022902 0.5914 BFGS: 26 13:22:07 -294.091585 0.5939 BFGS: 27 13:22:07 -294.160466 0.5791 BFGS: 28 13:22:07 -294.229946 0.5445 BFGS: 29 13:22:07 -294.300059 0.5323 BFGS: 30 13:22:07 -294.369745 0.5906 BFGS: 31 13:22:07 -294.440333 0.6324 BFGS: 32 13:22:07 -294.512837 0.6526 BFGS: 33 13:22:08 -294.587907 0.6462 BFGS: 34 13:22:08 -294.664952 0.6078 BFGS: 35 13:22:08 -294.743762 0.5326 BFGS: 36 13:22:08 -294.821038 0.4838 BFGS: 37 13:22:08 -294.887327 0.5704 BFGS: 38 13:22:08 -294.945775 0.5834 BFGS: 39 13:22:08 -295.000293 0.5113 BFGS: 40 13:22:08 -295.056216 0.4453 BFGS: 41 13:22:08 -295.111247 0.4298 BFGS: 42 13:22:08 -295.160729 0.4011 BFGS: 43 13:22:08 -295.204201 0.3701 BFGS: 44 13:22:08 -295.241381 0.3419 BFGS: 45 13:22:08 -295.273978 0.3284 BFGS: 46 13:22:08 -295.302620 0.3141 BFGS: 47 13:22:08 -295.329114 0.2933 BFGS: 48 13:22:08 -295.354503 0.2874 BFGS: 49 13:22:08 -295.380740 0.2859 BFGS: 50 13:22:08 -295.406350 0.2888 BFGS: 51 13:22:08 -295.432250 0.3044 BFGS: 52 13:22:08 -295.457154 0.3185 BFGS: 53 13:22:08 -295.482204 0.3413 BFGS: 54 13:22:08 -295.505619 0.3617 BFGS: 55 13:22:08 -295.528439 0.3727 BFGS: 56 13:22:08 -295.549935 0.3819 BFGS: 57 13:22:08 -295.571398 0.3816 BFGS: 58 13:22:08 -295.592091 0.3810 BFGS: 59 13:22:08 -295.613098 0.3738 BFGS: 60 13:22:08 -295.633829 0.3672 BFGS: 61 13:22:08 -295.655063 0.3570 BFGS: 62 13:22:08 -295.676252 0.3474 BFGS: 63 13:22:08 -295.697500 0.3562 BFGS: 64 13:22:08 -295.718823 0.3674 BFGS: 65 13:22:08 -295.739959 0.3753 BFGS: 66 13:22:08 -295.761022 0.3799 BFGS: 67 13:22:08 -295.782328 0.3817 BFGS: 68 13:22:08 -295.803128 0.3811 BFGS: 69 13:22:08 -295.823852 0.3786 BFGS: 70 13:22:08 -295.844339 0.3744 BFGS: 71 13:22:08 -295.864656 0.3690 BFGS: 72 13:22:08 -295.884662 0.3627 BFGS: 73 13:22:08 -295.904719 0.3556 BFGS: 74 13:22:08 -295.924668 0.3481 BFGS: 75 13:22:08 -295.944348 0.3403 BFGS: 76 13:22:08 -295.963941 0.3324 BFGS: 77 13:22:08 -295.983399 0.3245 BFGS: 78 13:22:08 -296.002734 0.3166 BFGS: 79 13:22:08 -296.022136 0.3089 BFGS: 80 13:22:08 -296.041351 0.3014 BFGS: 81 13:22:08 -296.060594 0.2941 BFGS: 82 13:22:08 -296.079967 0.2870 BFGS: 83 13:22:08 -296.099194 0.2804 BFGS: 84 13:22:08 -296.118498 0.2956 BFGS: 85 13:22:08 -296.137789 0.3106 BFGS: 86 13:22:08 -296.157100 0.3256 BFGS: 87 13:22:08 -296.176455 0.3405 BFGS: 88 13:22:08 -296.195860 0.3554 BFGS: 89 13:22:08 -296.215256 0.3702 BFGS: 90 13:22:08 -296.234991 0.3849 BFGS: 91 13:22:08 -296.254534 0.3995 BFGS: 92 13:22:08 -296.274258 0.4141 BFGS: 93 13:22:08 -296.293910 0.4285 BFGS: 94 13:22:08 -296.313859 0.4430 BFGS: 95 13:22:08 -296.334245 0.4573 BFGS: 96 13:22:08 -296.354142 0.4715 BFGS: 97 13:22:08 -296.374329 0.4857 BFGS: 98 13:22:08 -296.394469 0.4998 BFGS: 99 13:22:08 -296.414527 0.5138 BFGS: 100 13:22:08 -296.434902 0.5277 BFGS: 101 13:22:08 -296.455129 0.5415 BFGS: 102 13:22:08 -296.475792 0.5552 BFGS: 103 13:22:08 -296.496022 0.5688 BFGS: 104 13:22:08 -296.516593 0.5823 BFGS: 105 13:22:08 -296.536969 0.5957 BFGS: 106 13:22:08 -296.557433 0.6089 BFGS: 107 13:22:08 -296.578042 0.6220 BFGS: 108 13:22:08 -296.598815 0.6350 BFGS: 109 13:22:08 -296.619662 0.6478 BFGS: 110 13:22:08 -296.640478 0.6605 BFGS: 111 13:22:08 -296.661470 0.6730 BFGS: 112 13:22:08 -296.682295 0.6853 BFGS: 113 13:22:09 -296.703336 0.6975 BFGS: 114 13:22:09 -296.724704 0.7096 BFGS: 115 13:22:09 -296.745861 0.7214 BFGS: 116 13:22:09 -296.766857 0.7331 BFGS: 117 13:22:09 -296.788052 0.7446 BFGS: 118 13:22:09 -296.809535 0.7559 BFGS: 119 13:22:09 -296.830951 0.7671 BFGS: 120 13:22:09 -296.852486 0.7780 BFGS: 121 13:22:09 -296.874051 0.7888 BFGS: 122 13:22:09 -296.895992 0.8074 BFGS: 123 13:22:09 -296.918262 0.8166 BFGS: 124 13:22:09 -296.940938 0.8269 BFGS: 125 13:22:09 -296.962921 0.8365 BFGS: 126 13:22:09 -296.985518 0.8461 BFGS: 127 13:22:09 -297.007881 0.8555 BFGS: 128 13:22:09 -297.030357 0.8648 BFGS: 129 13:22:09 -297.052852 0.8739 BFGS: 130 13:22:09 -297.075478 0.8829 BFGS: 131 13:22:09 -297.098243 0.8917 BFGS: 132 13:22:09 -297.121334 0.9004 BFGS: 133 13:22:09 -297.144531 0.9089 BFGS: 134 13:22:09 -297.167709 0.9173 BFGS: 135 13:22:09 -297.191303 0.9255 BFGS: 136 13:22:09 -297.215066 0.9336 BFGS: 137 13:22:09 -297.238943 0.9416 BFGS: 138 13:22:09 -297.262951 0.9494 BFGS: 139 13:22:10 -297.287035 0.9570 BFGS: 140 13:22:10 -297.311339 0.9645 BFGS: 141 13:22:10 -297.335764 0.9718 BFGS: 142 13:22:10 -297.360403 0.9790 BFGS: 143 13:22:10 -297.385201 0.9860 BFGS: 144 13:22:10 -297.410294 0.9928 BFGS: 145 13:22:10 -297.435403 0.9995 BFGS: 146 13:22:10 -297.460544 1.0059 BFGS: 147 13:22:10 -297.486081 1.0122 BFGS: 148 13:22:10 -297.511463 1.0183 BFGS: 149 13:22:10 -297.537053 1.0241 BFGS: 150 13:22:10 -297.563015 1.0298 BFGS: 151 13:22:10 -297.588922 1.0352 BFGS: 152 13:22:11 -297.615154 1.0403 BFGS: 153 13:22:11 -297.641408 1.0453 BFGS: 154 13:22:11 -297.667801 1.0500 BFGS: 155 13:22:11 -297.694489 1.0544 BFGS: 156 13:22:11 -297.721172 1.0586 BFGS: 157 13:22:11 -297.747948 1.0624 BFGS: 158 13:22:11 -297.775455 1.0660 BFGS: 159 13:22:11 -297.802814 1.0693 BFGS: 160 13:22:11 -297.830348 1.0723 BFGS: 161 13:22:11 -297.858199 1.0750 BFGS: 162 13:22:11 -297.886139 1.0774 BFGS: 163 13:22:12 -297.914219 1.0795 BFGS: 164 13:22:12 -297.942544 1.0812 BFGS: 165 13:22:12 -297.970975 1.0826 BFGS: 166 13:22:12 -297.999603 1.0836 BFGS: 167 13:22:12 -298.028413 1.0843 BFGS: 168 13:22:13 -298.057627 1.0847 BFGS: 169 13:22:13 -298.086929 1.0847 BFGS: 170 13:22:13 -298.116537 1.0843 BFGS: 171 13:22:13 -298.146445 1.0836 BFGS: 172 13:22:13 -298.176528 1.0826 BFGS: 173 13:22:13 -298.207040 1.0812 BFGS: 174 13:22:13 -298.237607 1.0794 BFGS: 175 13:22:13 -298.268717 1.0859 BFGS: 176 13:22:13 -298.300162 1.0963 BFGS: 177 13:22:14 -298.331648 1.1062 BFGS: 178 13:22:14 -298.363463 1.1156 BFGS: 179 13:22:14 -298.395782 1.1244 BFGS: 180 13:22:14 -298.428129 1.1329 BFGS: 181 13:22:14 -298.460911 1.1408 BFGS: 182 13:22:14 -298.494106 1.1484 BFGS: 183 13:22:14 -298.527411 1.1555 BFGS: 184 13:22:14 -298.561326 1.1622 BFGS: 185 13:22:14 -298.595486 1.1684 BFGS: 186 13:22:15 -298.629932 1.1744 BFGS: 187 13:22:15 -298.664784 1.1799 BFGS: 188 13:22:15 -298.699989 1.1858 BFGS: 189 13:22:15 -298.735470 1.1963 BFGS: 190 13:22:15 -298.771334 1.2065 BFGS: 191 13:22:15 -298.807688 1.2166 BFGS: 192 13:22:15 -298.844268 1.2264 BFGS: 193 13:22:15 -298.881364 1.2361 BFGS: 194 13:22:15 -298.918751 1.2455 BFGS: 195 13:22:15 -298.956549 1.2550 BFGS: 196 13:22:15 -298.994845 1.2639 BFGS: 197 13:22:16 -299.033584 1.2731 BFGS: 198 13:22:16 -299.072793 1.2813 BFGS: 199 13:22:16 -299.112411 1.2905 BFGS: 200 13:22:16 -299.152295 1.2978 BFGS: 201 13:22:16 -299.192986 1.3164 BFGS: 202 13:22:16 -299.233938 1.3328 BFGS: 203 13:22:16 -299.275968 1.3553 BFGS: 204 13:22:16 -299.317575 1.3671 BFGS: 205 13:22:16 -299.360814 1.3859 BFGS: 206 13:22:16 -299.404208 1.3930 BFGS: 207 13:22:16 -299.449684 1.4039 BFGS: 208 13:22:16 -299.496626 1.4029 BFGS: 209 13:22:16 -299.547202 1.4013 BFGS: 210 13:22:16 -299.603094 1.3822 BFGS: 211 13:22:16 -299.671178 1.4022 BFGS: 212 13:22:16 -299.734692 1.4506 BFGS: 213 13:22:16 -299.798340 1.4747 BFGS: 214 13:22:17 -299.861903 1.4893 BFGS: 215 13:22:17 -299.929036 1.4763 BFGS: 216 13:22:17 -299.994561 1.4599 BFGS: 217 13:22:17 -300.061538 1.4273 BFGS: 218 13:22:17 -300.124593 1.3983 BFGS: 219 13:22:17 -300.187415 1.3641 BFGS: 220 13:22:17 -300.246672 1.3529 BFGS: 221 13:22:17 -300.305527 1.3427 BFGS: 222 13:22:17 -300.361728 1.3230 BFGS: 223 13:22:17 -300.418325 1.3002 BFGS: 224 13:22:17 -300.473768 1.2688 BFGS: 225 13:22:17 -300.530004 1.2584 BFGS: 226 13:22:17 -300.586008 1.2571 BFGS: 227 13:22:17 -300.643150 1.2591 BFGS: 228 13:22:17 -300.700780 1.2631 BFGS: 229 13:22:17 -300.759529 1.2686 BFGS: 230 13:22:17 -300.819516 1.2745 BFGS: 231 13:22:17 -300.880717 1.2806 BFGS: 232 13:22:17 -300.943859 1.2864 BFGS: 233 13:22:18 -301.009730 1.2919 BFGS: 234 13:22:18 -301.078069 1.2970 BFGS: 235 13:22:18 -301.150054 1.3018 BFGS: 236 13:22:18 -301.226654 1.3063 BFGS: 237 13:22:18 -301.309344 1.3107 BFGS: 238 13:22:18 -301.398626 1.3151 BFGS: 239 13:22:18 -301.495444 1.3193 BFGS: 240 13:22:18 -301.601428 1.3232 BFGS: 241 13:22:18 -301.709966 1.3258 BFGS: 242 13:22:18 -301.818897 1.3261 BFGS: 243 13:22:18 -301.927662 1.3228 BFGS: 244 13:22:19 -302.037109 1.3144 BFGS: 245 13:22:19 -302.147397 1.2989 BFGS: 246 13:22:19 -302.258087 1.2740 BFGS: 247 13:22:19 -302.366927 1.2370 BFGS: 248 13:22:19 -302.475795 1.1853 BFGS: 249 13:22:19 -302.582331 1.1172 BFGS: 250 13:22:19 -302.690103 1.0419 BFGS: 251 13:22:19 -302.767970 0.9688 BFGS: 252 13:22:19 -302.829949 0.9465 BFGS: 253 13:22:19 -302.905343 0.9143 BFGS: 254 13:22:19 -302.994539 0.9285 BFGS: 255 13:22:19 -303.088179 0.9049 BFGS: 256 13:22:19 -303.174326 0.9074 BFGS: 257 13:22:20 -303.259092 0.9147 BFGS: 258 13:22:20 -303.335727 0.8993 BFGS: 259 13:22:20 -303.392283 0.8680 BFGS: 260 13:22:20 -303.442597 0.8392 BFGS: 261 13:22:20 -303.482053 0.8108 BFGS: 262 13:22:20 -303.523261 0.7910 BFGS: 263 13:22:20 -303.558399 0.7668 BFGS: 264 13:22:20 -303.597653 0.7492 BFGS: 265 13:22:20 -303.634776 0.7342 BFGS: 266 13:22:20 -303.678978 0.7001 BFGS: 267 13:22:20 -303.724115 0.6547 BFGS: 268 13:22:20 -303.768197 0.6006 BFGS: 269 13:22:20 -303.811226 0.5475 BFGS: 270 13:22:20 -303.854623 0.4922 BFGS: 271 13:22:21 -303.894168 0.4703 BFGS: 272 13:22:21 -303.928564 0.4344 BFGS: 273 13:22:21 -303.954434 0.3808 BFGS: 274 13:22:21 -303.974723 0.3504 BFGS: 275 13:22:21 -303.991806 0.3321 BFGS: 276 13:22:21 -304.019966 0.3056 BFGS: 277 13:22:21 -304.044280 0.3032 BFGS: 278 13:22:21 -304.072106 0.2782 BFGS: 279 13:22:21 -304.098413 0.2697 BFGS: 280 13:22:21 -304.129255 0.2417 BFGS: 281 13:22:22 -304.151792 0.2540 BFGS: 282 13:22:22 -304.173940 0.2360 BFGS: 283 13:22:22 -304.184111 0.2415 BFGS: 284 13:22:22 -304.190701 0.2388 BFGS: 285 13:22:22 -304.195252 0.1876 BFGS: 286 13:22:22 -304.199862 0.1598 BFGS: 287 13:22:22 -304.203855 0.1241 BFGS: 288 13:22:22 -304.207735 0.1260 BFGS: 289 13:22:23 -304.210937 0.1271 BFGS: 290 13:22:23 -304.213178 0.1159 BFGS: 291 13:22:23 -304.213863 0.1176 BFGS: 292 13:22:23 -304.214298 0.1105 BFGS: 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13:35:50 -304.233674 0.0000 BFGS: 9981 13:35:50 -304.233675 0.0000 BFGS: 9982 13:35:50 -304.233673 0.0000 BFGS: 9983 13:35:50 -304.233673 0.0000 BFGS: 9984 13:35:50 -304.233674 0.0000 BFGS: 9985 13:35:50 -304.233673 0.0000 BFGS: 9986 13:35:51 -304.233676 0.0000 BFGS: 9987 13:35:51 -304.233672 0.0000 BFGS: 9988 13:35:51 -304.233674 0.0000 BFGS: 9989 13:35:51 -304.233673 0.0000 BFGS: 9990 13:35:51 -304.233673 0.0000 BFGS: 9991 13:35:51 -304.233673 0.0000 BFGS: 9992 13:35:51 -304.233677 0.0000 BFGS: 9993 13:35:51 -304.233672 0.0000 BFGS: 9994 13:35:51 -304.233674 0.0000 BFGS: 9995 13:35:51 -304.233673 0.0000 BFGS: 9996 13:35:51 -304.233673 0.0000 BFGS: 9997 13:35:51 -304.233675 0.0000 BFGS: 9998 13:35:51 -304.233672 0.0000 BFGS: 9999 13:35:52 -304.233674 0.0000 BFGS: 10000 13:35:52 -304.233675 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 7.067847250907811e-07 eV/Angstrom Maximum stress component: 1.2760005887660242e-08 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 = [[1.16460450e-01 8.71838466e-01 6.61337597e-02] [8.83539550e-01 1.28161534e-01 9.33866240e-01] [3.42495190e-01 4.90570062e-01 9.02353057e-01] [6.57504810e-01 5.09429938e-01 9.76469429e-02] [4.08188000e-01 1.03712477e-02 8.52330125e-01] [5.91812000e-01 9.89628752e-01 1.47669875e-01] [6.64785002e-01 6.05495696e-01 7.17642692e-01] [3.35214998e-01 3.94504304e-01 2.82357308e-01] [7.77143661e-01 3.12810989e-01 7.06681672e-01] [2.22856339e-01 6.87189011e-01 2.93318328e-01] [1.37008207e-01 8.47560325e-03 6.18531014e-01] [8.62991793e-01 9.91524397e-01 3.81468986e-01] [1.67464643e-01 5.16644625e-01 6.12011013e-01] [8.32535357e-01 4.83355375e-01 3.87988987e-01] [9.99488015e-01 6.99224300e-01 7.23294229e-01] [5.11984640e-04 3.00775700e-01 2.76705771e-01] [5.22327904e-01 7.92276218e-01 8.17582764e-01] [4.77672096e-01 2.07723782e-01 1.82417236e-01] [5.01589773e-01 2.96382444e-01 7.78757068e-01] [4.98410227e-01 7.03617556e-01 2.21242932e-01] [8.22442723e-04 2.27869135e-01 7.10639708e-01] [9.99177557e-01 7.72130865e-01 2.89360292e-01]] cellpar = Cell([[6.644797061180591, -1.0981907783679152, -0.5472271458463184], [-2.9033195971559307, 6.13602537982071, 0.060618709569963514], [-0.06760896550163734, -3.248794527308931, 6.1002160393905696]]) forces = [[-7.06159539e-08 -1.10087514e-07 -1.70536730e-07] [ 7.06159539e-08 1.10087514e-07 1.70536730e-07] [ 1.16150384e-07 5.72110717e-08 1.33436097e-07] [-1.16150384e-07 -5.72110717e-08 -1.33436097e-07] [-1.83745136e-08 4.62303444e-08 -3.06788326e-08] [ 1.83745136e-08 -4.62303444e-08 3.06788326e-08] [ 3.01418239e-08 5.05827777e-10 4.22846376e-08] [-3.01418239e-08 -5.05827777e-10 -4.22846376e-08] [-6.90918920e-08 1.03979789e-07 4.81604131e-08] [ 6.90918920e-08 -1.03979789e-07 -4.81604131e-08] [ 5.68670250e-08 1.97408771e-07 1.73577041e-07] [-5.68670250e-08 -1.97408771e-07 -1.73577041e-07] [ 2.54212899e-08 -8.68795488e-08 7.49063881e-09] [-2.54212899e-08 8.68795488e-08 -7.49063881e-09] [ 7.55957113e-08 8.01768340e-09 8.46247379e-09] [-7.55957113e-08 -8.01768340e-09 -8.46247379e-09] [-1.12920018e-07 -6.68294200e-08 6.97708724e-08] [ 1.12920018e-07 6.68294200e-08 -6.97708724e-08] [-1.80041695e-07 -1.44970865e-07 4.30473831e-07] [ 1.80041695e-07 1.44970865e-07 -4.30473831e-07] [ 7.06784725e-07 1.19006253e-08 2.62754929e-07] [-7.06784725e-07 -1.19006253e-08 -2.62754929e-07]] stress = [1.27600059e-08 4.24580327e-10 4.48082394e-09 7.84942978e-11 3.31185378e-09 1.58209182e-09] energy per atom = -13.828803413605558 =============================================== ==== 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 13:35:54 -302.178810 4.4809 BFGS: 1 13:35:54 -303.382638 2.9947 BFGS: 2 13:35:55 -304.230392 1.6088 BFGS: 3 13:35:55 -304.789521 1.4235 BFGS: 4 13:35:55 -305.118358 1.3654 BFGS: 5 13:35:55 -305.368530 1.3208 BFGS: 6 13:35:55 -305.599347 1.2419 BFGS: 7 13:35:55 -305.804750 1.1752 BFGS: 8 13:35:55 -305.979906 1.1105 BFGS: 9 13:35:55 -306.126437 1.0458 BFGS: 10 13:35:55 -306.250502 0.9820 BFGS: 11 13:35:55 -306.358780 0.9197 BFGS: 12 13:35:55 -306.457936 0.8588 BFGS: 13 13:35:55 -306.551961 0.7991 BFGS: 14 13:35:55 -306.643005 0.7414 BFGS: 15 13:35:55 -306.731890 0.7632 BFGS: 16 13:35:55 -306.818961 0.8014 BFGS: 17 13:35:55 -306.904062 0.8108 BFGS: 18 13:35:55 -306.986336 0.7926 BFGS: 19 13:35:55 -307.064843 0.7481 BFGS: 20 13:35:55 -307.138559 0.6778 BFGS: 21 13:35:55 -307.206514 0.5820 BFGS: 22 13:35:55 -307.267449 0.4565 BFGS: 23 13:35:55 -307.318766 0.3019 BFGS: 24 13:35:55 -307.359610 0.2606 BFGS: 25 13:35:55 -307.377571 0.2583 BFGS: 26 13:35:55 -307.389507 0.2354 BFGS: 27 13:35:55 -307.392293 0.2006 BFGS: 28 13:35:55 -307.393739 0.1760 BFGS: 29 13:35:55 -307.399264 0.1609 BFGS: 30 13:35:55 -307.410688 0.1559 BFGS: 31 13:35:55 -307.424648 0.1557 BFGS: 32 13:35:56 -307.435520 0.1500 BFGS: 33 13:35:56 -307.441688 0.1315 BFGS: 34 13:35:56 -307.442037 0.1163 BFGS: 35 13:35:56 -307.437999 0.1185 BFGS: 36 13:35:56 -307.434465 0.0951 BFGS: 37 13:35:56 -307.434043 0.0817 BFGS: 38 13:35:56 -307.437867 0.0625 BFGS: 39 13:35:56 -307.443992 0.0594 BFGS: 40 13:35:56 -307.448606 0.0490 BFGS: 41 13:35:56 -307.450264 0.0421 BFGS: 42 13:35:56 -307.449510 0.0349 BFGS: 43 13:35:56 -307.447389 0.0305 BFGS: 44 13:35:56 -307.445030 0.0317 BFGS: 45 13:35:56 -307.444419 0.0323 BFGS: 46 13:35:56 -307.445285 0.0277 BFGS: 47 13:35:56 -307.446774 0.0261 BFGS: 48 13:35:56 -307.449138 0.0258 BFGS: 49 13:35:56 -307.450883 0.0237 BFGS: 50 13:35:56 -307.451777 0.0293 BFGS: 51 13:35:56 -307.451304 0.0316 BFGS: 52 13:35:56 -307.451118 0.0292 BFGS: 53 13:35:56 -307.450321 0.0231 BFGS: 54 13:35:56 -307.450137 0.0185 BFGS: 55 13:35:56 -307.450701 0.0190 BFGS: 56 13:35:56 -307.451791 0.0189 BFGS: 57 13:35:56 -307.452917 0.0203 BFGS: 58 13:35:56 -307.453955 0.0206 BFGS: 59 13:35:56 -307.454634 0.0246 BFGS: 60 13:35:56 -307.454718 0.0248 BFGS: 61 13:35:56 -307.454297 0.0190 BFGS: 62 13:35:56 -307.453880 0.0126 BFGS: 63 13:35:56 -307.453814 0.0102 BFGS: 64 13:35:56 -307.454033 0.0105 BFGS: 65 13:35:56 -307.454366 0.0109 BFGS: 66 13:35:56 -307.454623 0.0109 BFGS: 67 13:35:56 -307.454696 0.0103 BFGS: 68 13:35:56 -307.454541 0.0095 BFGS: 69 13:35:56 -307.454202 0.0117 BFGS: 70 13:35:56 -307.453866 0.0097 BFGS: 71 13:35:56 -307.453712 0.0111 BFGS: 72 13:35:56 -307.453832 0.0095 BFGS: 73 13:35:56 -307.454155 0.0090 BFGS: 74 13:35:56 -307.454559 0.0096 BFGS: 75 13:35:56 -307.454662 0.0071 BFGS: 76 13:35:56 -307.454591 0.0046 BFGS: 77 13:35:56 -307.454399 0.0053 BFGS: 78 13:35:56 -307.454209 0.0044 BFGS: 79 13:35:56 -307.454109 0.0032 BFGS: 80 13:35:56 -307.454133 0.0030 BFGS: 81 13:35:56 -307.454219 0.0024 BFGS: 82 13:35:56 -307.454287 0.0021 BFGS: 83 13:35:56 -307.454297 0.0015 BFGS: 84 13:35:56 -307.454266 0.0013 BFGS: 85 13:35:56 -307.454217 0.0011 BFGS: 86 13:35:56 -307.454186 0.0010 BFGS: 87 13:35:56 -307.454185 0.0009 BFGS: 88 13:35:56 -307.454212 0.0009 BFGS: 89 13:35:56 -307.454241 0.0008 BFGS: 90 13:35:56 -307.454268 0.0008 BFGS: 91 13:35:56 -307.454263 0.0007 BFGS: 92 13:35:56 -307.454237 0.0006 BFGS: 93 13:35:56 -307.454204 0.0006 BFGS: 94 13:35:56 -307.454167 0.0007 BFGS: 95 13:35:56 -307.454154 0.0006 BFGS: 96 13:35:56 -307.454158 0.0006 BFGS: 97 13:35:56 -307.454184 0.0005 BFGS: 98 13:35:56 -307.454203 0.0004 BFGS: 99 13:35:56 -307.454214 0.0004 BFGS: 100 13:35:57 -307.454210 0.0004 BFGS: 101 13:35:57 -307.454195 0.0002 BFGS: 102 13:35:57 -307.454185 0.0002 BFGS: 103 13:35:57 -307.454180 0.0001 BFGS: 104 13:35:57 -307.454176 0.0001 BFGS: 105 13:35:57 -307.454188 0.0001 BFGS: 106 13:35:57 -307.454189 0.0000 BFGS: 107 13:35:57 -307.454192 0.0000 BFGS: 108 13:35:57 -307.454188 0.0000 BFGS: 109 13:35:57 -307.454189 0.0000 BFGS: 110 13:35:57 -307.454185 0.0000 BFGS: 111 13:35:57 -307.454187 0.0000 BFGS: 112 13:35:57 -307.454186 0.0000 BFGS: 113 13:35:57 -307.454187 0.0000 BFGS: 114 13:35:57 -307.454187 0.0000 BFGS: 115 13:35:57 -307.454187 0.0000 BFGS: 116 13:35:57 -307.454188 0.0000 BFGS: 117 13:35:57 -307.454187 0.0000 BFGS: 118 13:35:57 -307.454187 0.0000 BFGS: 119 13:35:57 -307.454192 0.0000 BFGS: 120 13:35:57 -307.454188 0.0000 BFGS: 121 13:35:57 -307.454189 0.0000 BFGS: 122 13:35:58 -307.454188 0.0000 BFGS: 123 13:35:58 -307.454187 0.0000 BFGS: 124 13:35:58 -307.454192 0.0000 BFGS: 125 13:35:58 -307.454188 0.0000 BFGS: 126 13:35:58 -307.454189 0.0000 BFGS: 127 13:35:58 -307.454190 0.0000 BFGS: 128 13:35:58 -307.454186 0.0000 BFGS: 129 13:35:58 -307.454185 0.0000 BFGS: 130 13:35:58 -307.454186 0.0000 BFGS: 131 13:35:58 -307.454189 0.0000 BFGS: 132 13:35:58 -307.454186 0.0000 BFGS: 133 13:35:58 -307.454186 0.0000 BFGS: 134 13:35:58 -307.454185 0.0000 BFGS: 135 13:35:59 -307.454186 0.0000 BFGS: 136 13:35:59 -307.454187 0.0000 BFGS: 137 13:35:59 -307.454186 0.0000 BFGS: 138 13:35:59 -307.454187 0.0000 BFGS: 139 13:35:59 -307.454184 0.0000 BFGS: 140 13:35:59 -307.454187 0.0000 BFGS: 141 13:35:59 -307.454187 0.0000 BFGS: 142 13:35:59 -307.454184 0.0000 BFGS: 143 13:35:59 -307.454184 0.0000 BFGS: 144 13:35:59 -307.454186 0.0000 BFGS: 145 13:35:59 -307.454186 0.0000 BFGS: 146 13:35:59 -307.454186 0.0000 BFGS: 147 13:35:59 -307.454184 0.0000 BFGS: 148 13:35:59 -307.454186 0.0000 BFGS: 149 13:35:59 -307.454187 0.0000 BFGS: 150 13:35:59 -307.454182 0.0000 BFGS: 151 13:35:59 -307.454185 0.0000 BFGS: 152 13:36:00 -307.454187 0.0000 BFGS: 153 13:36:00 -307.454185 0.0000 BFGS: 154 13:36:00 -307.454189 0.0000 BFGS: 155 13:36:00 -307.454183 0.0000 BFGS: 156 13:36:00 -307.454186 0.0000 BFGS: 157 13:36:00 -307.454184 0.0000 BFGS: 158 13:36:00 -307.454186 0.0000 BFGS: 159 13:36:00 -307.454185 0.0000 BFGS: 160 13:36:00 -307.454187 0.0000 BFGS: 161 13:36:00 -307.454185 0.0000 BFGS: 162 13:36:00 -307.454184 0.0000 BFGS: 163 13:36:00 -307.454187 0.0000 BFGS: 164 13:36:00 -307.454185 0.0000 BFGS: 165 13:36:00 -307.454188 0.0000 BFGS: 166 13:36:00 -307.454187 0.0000 BFGS: 167 13:36:00 -307.454183 0.0000 BFGS: 168 13:36:00 -307.454189 0.0000 BFGS: 169 13:36:00 -307.454188 0.0000 BFGS: 170 13:36:00 -307.454182 0.0000 BFGS: 171 13:36:00 -307.454186 0.0000 BFGS: 172 13:36:00 -307.454186 0.0000 BFGS: 173 13:36:00 -307.454185 0.0000 BFGS: 174 13:36:00 -307.454187 0.0000 BFGS: 175 13:36:00 -307.454184 0.0000 BFGS: 176 13:36:00 -307.454187 0.0000 BFGS: 177 13:36:00 -307.454185 0.0000 BFGS: 178 13:36:00 -307.454187 0.0000 BFGS: 179 13:36:00 -307.454185 0.0000 BFGS: 180 13:36:00 -307.454185 0.0000 BFGS: 181 13:36:00 -307.454185 0.0000 BFGS: 182 13:36:00 -307.454185 0.0000 BFGS: 183 13:36:00 -307.454187 0.0000 BFGS: 184 13:36:01 -307.454183 0.0000 BFGS: 185 13:36:01 -307.454186 0.0000 BFGS: 186 13:36:01 -307.454186 0.0000 BFGS: 187 13:36:01 -307.454186 0.0000 BFGS: 188 13:36:01 -307.454185 0.0000 BFGS: 189 13:36:01 -307.454188 0.0000 BFGS: 190 13:36:01 -307.454183 0.0000 BFGS: 191 13:36:01 -307.454189 0.0000 BFGS: 192 13:36:01 -307.454184 0.0000 BFGS: 193 13:36:01 -307.454187 0.0000 BFGS: 194 13:36:01 -307.454185 0.0000 BFGS: 195 13:36:01 -307.454186 0.0000 BFGS: 196 13:36:01 -307.454186 0.0000 BFGS: 197 13:36:01 -307.454186 0.0000 BFGS: 198 13:36:01 -307.454185 0.0000 BFGS: 199 13:36:01 -307.454186 0.0000 BFGS: 200 13:36:01 -307.454186 0.0000 BFGS: 201 13:36:01 -307.454186 0.0000 BFGS: 202 13:36:01 -307.454185 0.0000 BFGS: 203 13:36:01 -307.454185 0.0000 BFGS: 204 13:36:01 -307.454184 0.0000 BFGS: 205 13:36:02 -307.454187 0.0000 BFGS: 206 13:36:02 -307.454186 0.0000 BFGS: 207 13:36:02 -307.454185 0.0000 BFGS: 208 13:36:02 -307.454186 0.0000 BFGS: 209 13:36:02 -307.454186 0.0000 BFGS: 210 13:36:02 -307.454185 0.0000 BFGS: 211 13:36:02 -307.454187 0.0000 BFGS: 212 13:36:02 -307.454186 0.0000 BFGS: 213 13:36:02 -307.454185 0.0000 BFGS: 214 13:36:02 -307.454186 0.0000 BFGS: 215 13:36:02 -307.454184 0.0000 BFGS: 216 13:36:02 -307.454188 0.0000 BFGS: 217 13:36:03 -307.454185 0.0000 BFGS: 218 13:36:03 -307.454185 0.0000 BFGS: 219 13:36:03 -307.454186 0.0000 BFGS: 220 13:36:03 -307.454185 0.0000 BFGS: 221 13:36:03 -307.454186 0.0000 BFGS: 222 13:36:04 -307.454185 0.0000 BFGS: 223 13:36:04 -307.454186 0.0000 BFGS: 224 13:36:04 -307.454187 0.0000 BFGS: 225 13:36:04 -307.454185 0.0000 BFGS: 226 13:36:04 -307.454186 0.0000 BFGS: 227 13:36:04 -307.454186 0.0000 BFGS: 228 13:36:04 -307.454186 0.0000 BFGS: 229 13:36:04 -307.454186 0.0000 BFGS: 230 13:36:04 -307.454187 0.0000 BFGS: 231 13:36:05 -307.454184 0.0000 BFGS: 232 13:36:05 -307.454184 0.0000 BFGS: 233 13:36:05 -307.454186 0.0000 BFGS: 234 13:36:05 -307.454186 0.0000 BFGS: 235 13:36:05 -307.454184 0.0000 BFGS: 236 13:36:05 -307.454186 0.0000 BFGS: 237 13:36:05 -307.454186 0.0000 BFGS: 238 13:36:06 -307.454186 0.0000 BFGS: 239 13:36:06 -307.454186 0.0000 BFGS: 240 13:36:06 -307.454185 0.0000 BFGS: 241 13:36:06 -307.454185 0.0000 BFGS: 242 13:36:06 -307.454187 0.0000 BFGS: 243 13:36:06 -307.454183 0.0000 BFGS: 244 13:36:06 -307.454187 0.0000 BFGS: 245 13:36:06 -307.454184 0.0000 BFGS: 246 13:36:07 -307.454187 0.0000 BFGS: 247 13:36:07 -307.454184 0.0000 BFGS: 248 13:36:07 -307.454188 0.0000 BFGS: 249 13:36:07 -307.454183 0.0000 BFGS: 250 13:36:07 -307.454189 0.0000 BFGS: 251 13:36:07 -307.454183 0.0000 BFGS: 252 13:36:07 -307.454187 0.0000 BFGS: 253 13:36:07 -307.454185 0.0000 BFGS: 254 13:36:07 -307.454188 0.0000 BFGS: 255 13:36:07 -307.454182 0.0000 BFGS: 256 13:36:07 -307.454190 0.0000 BFGS: 257 13:36:08 -307.454183 0.0000 BFGS: 258 13:36:08 -307.454187 0.0000 BFGS: 259 13:36:08 -307.454184 0.0000 BFGS: 260 13:36:08 -307.454188 0.0000 BFGS: 261 13:36:08 -307.454180 0.0000 BFGS: 262 13:36:08 -307.454189 0.0000 BFGS: 263 13:36:08 -307.454183 0.0000 BFGS: 264 13:36:08 -307.454187 0.0000 BFGS: 265 13:36:08 -307.454185 0.0000 BFGS: 266 13:36:08 -307.454187 0.0000 BFGS: 267 13:36:08 -307.454184 0.0000 BFGS: 268 13:36:08 -307.454187 0.0000 BFGS: 269 13:36:08 -307.454182 0.0000 BFGS: 270 13:36:09 -307.454188 0.0000 BFGS: 271 13:36:09 -307.454184 0.0000 BFGS: 272 13:36:09 -307.454188 0.0000 BFGS: 273 13:36:09 -307.454183 0.0000 BFGS: 274 13:36:09 -307.454187 0.0000 BFGS: 275 13:36:09 -307.454184 0.0000 BFGS: 276 13:36:09 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13:51:13 -307.454185 0.0000 BFGS: 9939 13:51:13 -307.454186 0.0000 BFGS: 9940 13:51:13 -307.454186 0.0000 BFGS: 9941 13:51:13 -307.454183 0.0000 BFGS: 9942 13:51:13 -307.454189 0.0000 BFGS: 9943 13:51:13 -307.454182 0.0000 BFGS: 9944 13:51:13 -307.454188 0.0000 BFGS: 9945 13:51:13 -307.454185 0.0000 BFGS: 9946 13:51:13 -307.454186 0.0000 BFGS: 9947 13:51:13 -307.454183 0.0000 BFGS: 9948 13:51:13 -307.454187 0.0000 BFGS: 9949 13:51:13 -307.454185 0.0000 BFGS: 9950 13:51:13 -307.454186 0.0000 BFGS: 9951 13:51:14 -307.454185 0.0000 BFGS: 9952 13:51:14 -307.454186 0.0000 BFGS: 9953 13:51:14 -307.454185 0.0000 BFGS: 9954 13:51:14 -307.454185 0.0000 BFGS: 9955 13:51:14 -307.454186 0.0000 BFGS: 9956 13:51:14 -307.454185 0.0000 BFGS: 9957 13:51:15 -307.454184 0.0000 BFGS: 9958 13:51:15 -307.454187 0.0000 BFGS: 9959 13:51:15 -307.454185 0.0000 BFGS: 9960 13:51:15 -307.454185 0.0000 BFGS: 9961 13:51:15 -307.454185 0.0000 BFGS: 9962 13:51:15 -307.454187 0.0000 BFGS: 9963 13:51:15 -307.454184 0.0000 BFGS: 9964 13:51:15 -307.454186 0.0000 BFGS: 9965 13:51:15 -307.454186 0.0000 BFGS: 9966 13:51:15 -307.454186 0.0000 BFGS: 9967 13:51:15 -307.454185 0.0000 BFGS: 9968 13:51:16 -307.454187 0.0000 BFGS: 9969 13:51:16 -307.454183 0.0000 BFGS: 9970 13:51:16 -307.454188 0.0000 BFGS: 9971 13:51:16 -307.454184 0.0000 BFGS: 9972 13:51:17 -307.454186 0.0000 BFGS: 9973 13:51:17 -307.454187 0.0000 BFGS: 9974 13:51:17 -307.454185 0.0000 BFGS: 9975 13:51:17 -307.454185 0.0000 BFGS: 9976 13:51:17 -307.454186 0.0000 BFGS: 9977 13:51:17 -307.454185 0.0000 BFGS: 9978 13:51:18 -307.454185 0.0000 BFGS: 9979 13:51:18 -307.454187 0.0000 BFGS: 9980 13:51:18 -307.454185 0.0000 BFGS: 9981 13:51:18 -307.454186 0.0000 BFGS: 9982 13:51:18 -307.454185 0.0000 BFGS: 9983 13:51:18 -307.454186 0.0000 BFGS: 9984 13:51:18 -307.454183 0.0000 BFGS: 9985 13:51:18 -307.454189 0.0000 BFGS: 9986 13:51:19 -307.454184 0.0000 BFGS: 9987 13:51:19 -307.454186 0.0000 BFGS: 9988 13:51:19 -307.454185 0.0000 BFGS: 9989 13:51:19 -307.454185 0.0000 BFGS: 9990 13:51:19 -307.454185 0.0000 BFGS: 9991 13:51:19 -307.454187 0.0000 BFGS: 9992 13:51:19 -307.454186 0.0000 BFGS: 9993 13:51:19 -307.454185 0.0000 BFGS: 9994 13:51:20 -307.454187 0.0000 BFGS: 9995 13:51:20 -307.454188 0.0000 BFGS: 9996 13:51:20 -307.454185 0.0000 BFGS: 9997 13:51:20 -307.454186 0.0000 BFGS: 9998 13:51:20 -307.454185 0.0000 BFGS: 9999 13:51:20 -307.454185 0.0000 BFGS: 10000 13:51:20 -307.454185 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 4.922775693004246e-07 eV/Angstrom Maximum stress component: 8.226756714176458e-09 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 = [[0.88883712 0.01902173 0.3602598 ] [0.11116288 0.98097827 0.6397402 ] [0.41906282 0.11637802 0.22914142] [0.58093718 0.88362198 0.77085858] [0.13191352 0.15507256 0.92592328] [0.86808648 0.84492744 0.07407672] [0.66563029 0.28759155 0.79940877] [0.33436971 0.71240845 0.20059123] [0.47734889 0.32865187 0.48684865] [0.52265111 0.67134813 0.51315135] [0.94821788 0.39507771 0.37336046] [0.05178212 0.60492229 0.62663954] [0.70050707 0.44476663 0.06289792] [0.29949293 0.55523337 0.93710208] [0.77697722 0.13090876 0.09160537] [0.22302278 0.86909124 0.90839463] [0.7805734 0.12867195 0.59638164] [0.2194266 0.87132805 0.40361836] [0.29793143 0.39057547 0.26207675] [0.70206857 0.60942453 0.73792325] [0.31325257 0.39991256 0.7548852 ] [0.68674743 0.60008744 0.2451148 ]] cellpar = Cell([[5.62454389206987, -0.039037927647746926, -0.05249903116077059], [1.7010873508844806, 6.5628081408592704, -0.08407250968693167], [2.280505527689351, 2.7281719701356826, 5.867953506917825]]) forces = [[ 2.03246903e-08 -1.28556257e-07 1.24730911e-07] [-2.03246903e-08 1.28556257e-07 -1.24730911e-07] [ 4.34186531e-09 -1.69388638e-07 -1.50234510e-08] [-4.34186531e-09 1.69388638e-07 1.50234510e-08] [ 3.61690375e-08 -1.37420210e-07 -1.46682604e-07] [-3.61690375e-08 1.37420210e-07 1.46682604e-07] [ 6.19864206e-08 1.29491238e-07 -7.62811058e-08] [-6.19864206e-08 -1.29491238e-07 7.62811058e-08] [ 4.20089820e-08 8.25187521e-08 2.84523989e-08] [-4.20089820e-08 -8.25187521e-08 -2.84523989e-08] [ 4.00807963e-08 1.12682367e-08 -1.07146010e-07] [-4.00807963e-08 -1.12682367e-08 1.07146010e-07] [ 4.17488321e-08 -3.85206126e-08 4.78960252e-08] [-4.17488321e-08 3.85206126e-08 -4.78960252e-08] [ 2.71647729e-07 -1.44072504e-07 -1.42459514e-07] [-2.71647729e-07 1.44072504e-07 1.42459514e-07] [ 1.71904508e-07 8.22930839e-08 4.66470992e-08] [-1.71904508e-07 -8.22930839e-08 -4.66470992e-08] [-4.92277569e-07 -6.20006873e-09 1.37444952e-07] [ 4.92277569e-07 6.20006873e-09 -1.37444952e-07] [-3.45761840e-08 8.94428131e-08 -1.62850357e-07] [ 3.45761840e-08 -8.94428131e-08 1.62850357e-07]] stress = [ 7.55091779e-09 -4.82726563e-09 -9.82008877e-10 8.22675671e-09 7.83131271e-09 3.14270092e-09] energy per atom = -13.975190248051934 =============================================== ==== 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 13:51:24 -287.578462 7.5903 BFGS: 1 13:51:24 -289.735985 5.3705 BFGS: 2 13:51:24 -291.352853 3.4030 BFGS: 3 13:51:24 -292.549914 2.1409 BFGS: 4 13:51:24 -293.269111 1.4748 BFGS: 5 13:51:24 -293.697532 1.2900 BFGS: 6 13:51:24 -293.960455 1.1142 BFGS: 7 13:51:24 -294.151859 1.1245 BFGS: 8 13:51:24 -294.326849 0.9377 BFGS: 9 13:51:24 -294.485840 0.6149 BFGS: 10 13:51:24 -294.565872 0.5716 BFGS: 11 13:51:24 -294.617876 0.4919 BFGS: 12 13:51:24 -294.675270 0.4855 BFGS: 13 13:51:24 -294.732146 0.4307 BFGS: 14 13:51:24 -294.783135 0.4526 BFGS: 15 13:51:25 -294.831811 0.4445 BFGS: 16 13:51:25 -294.877798 0.4770 BFGS: 17 13:51:25 -294.922112 0.4882 BFGS: 18 13:51:25 -294.964547 0.4737 BFGS: 19 13:51:25 -295.005907 0.4412 BFGS: 20 13:51:25 -295.046589 0.4421 BFGS: 21 13:51:25 -295.086138 0.4525 BFGS: 22 13:51:25 -295.125487 0.4506 BFGS: 23 13:51:25 -295.164830 0.4372 BFGS: 24 13:51:25 -295.204452 0.4173 BFGS: 25 13:51:25 -295.244391 0.3939 BFGS: 26 13:51:26 -295.284704 0.4171 BFGS: 27 13:51:26 -295.325434 0.4320 BFGS: 28 13:51:26 -295.366476 0.4309 BFGS: 29 13:51:26 -295.407512 0.4063 BFGS: 30 13:51:26 -295.447892 0.3444 BFGS: 31 13:51:26 -295.484099 0.3463 BFGS: 32 13:51:26 -295.503994 0.3307 BFGS: 33 13:51:26 -295.530816 0.2684 BFGS: 34 13:51:26 -295.547249 0.2508 BFGS: 35 13:51:26 -295.565087 0.2259 BFGS: 36 13:51:26 -295.584576 0.2745 BFGS: 37 13:51:26 -295.608670 0.3294 BFGS: 38 13:51:26 -295.630805 0.3183 BFGS: 39 13:51:26 -295.653215 0.2601 BFGS: 40 13:51:26 -295.673604 0.2045 BFGS: 41 13:51:26 -295.691306 0.1976 BFGS: 42 13:51:26 -295.703133 0.1962 BFGS: 43 13:51:26 -295.719213 0.1854 BFGS: 44 13:51:27 -295.734977 0.2079 BFGS: 45 13:51:27 -295.754311 0.2449 BFGS: 46 13:51:27 -295.774009 0.2658 BFGS: 47 13:51:27 -295.792804 0.2704 BFGS: 48 13:51:27 -295.811593 0.2693 BFGS: 49 13:51:27 -295.830705 0.2578 BFGS: 50 13:51:27 -295.848677 0.2443 BFGS: 51 13:51:27 -295.865490 0.2332 BFGS: 52 13:51:27 -295.882568 0.2294 BFGS: 53 13:51:27 -295.899394 0.2291 BFGS: 54 13:51:27 -295.916024 0.2265 BFGS: 55 13:51:27 -295.932516 0.2218 BFGS: 56 13:51:27 -295.948677 0.2161 BFGS: 57 13:51:27 -295.964714 0.2094 BFGS: 58 13:51:27 -295.980612 0.2082 BFGS: 59 13:51:27 -295.996344 0.2163 BFGS: 60 13:51:27 -296.012160 0.2229 BFGS: 61 13:51:27 -296.027789 0.2296 BFGS: 62 13:51:27 -296.043497 0.2351 BFGS: 63 13:51:27 -296.059089 0.2410 BFGS: 64 13:51:27 -296.074757 0.2457 BFGS: 65 13:51:28 -296.090521 0.2508 BFGS: 66 13:51:28 -296.106077 0.2559 BFGS: 67 13:51:28 -296.121851 0.2607 BFGS: 68 13:51:28 -296.137707 0.2659 BFGS: 69 13:51:28 -296.153641 0.2717 BFGS: 70 13:51:28 -296.169584 0.2783 BFGS: 71 13:51:28 -296.185577 0.2849 BFGS: 72 13:51:28 -296.201901 0.2914 BFGS: 73 13:51:28 -296.219133 0.2981 BFGS: 74 13:51:28 -296.237125 0.3029 BFGS: 75 13:51:28 -296.255079 0.3101 BFGS: 76 13:51:28 -296.273092 0.3143 BFGS: 77 13:51:28 -296.292569 0.3200 BFGS: 78 13:51:28 -296.312382 0.3269 BFGS: 79 13:51:28 -296.332045 0.3314 BFGS: 80 13:51:28 -296.352211 0.3354 BFGS: 81 13:51:28 -296.372947 0.3392 BFGS: 82 13:51:28 -296.394280 0.3428 BFGS: 83 13:51:28 -296.416430 0.3461 BFGS: 84 13:51:28 -296.439136 0.3492 BFGS: 85 13:51:28 -296.462843 0.3520 BFGS: 86 13:51:28 -296.487141 0.3552 BFGS: 87 13:51:28 -296.512595 0.3570 BFGS: 88 13:51:28 -296.538766 0.3582 BFGS: 89 13:51:29 -296.564711 0.3591 BFGS: 90 13:51:29 -296.589844 0.3613 BFGS: 91 13:51:29 -296.622303 0.3662 BFGS: 92 13:51:29 -296.653594 0.3708 BFGS: 93 13:51:29 -296.685283 0.3786 BFGS: 94 13:51:29 -296.716948 0.3849 BFGS: 95 13:51:29 -296.748708 0.3917 BFGS: 96 13:51:29 -296.780325 0.3988 BFGS: 97 13:51:29 -296.811945 0.4067 BFGS: 98 13:51:29 -296.843367 0.4150 BFGS: 99 13:51:29 -296.874706 0.4236 BFGS: 100 13:51:29 -296.905652 0.4326 BFGS: 101 13:51:30 -296.935988 0.4418 BFGS: 102 13:51:30 -296.965947 0.4512 BFGS: 103 13:51:30 -296.995617 0.4607 BFGS: 104 13:51:30 -297.025161 0.4949 BFGS: 105 13:51:30 -297.053944 0.5307 BFGS: 106 13:51:30 -297.082533 0.5673 BFGS: 107 13:51:30 -297.111015 0.6046 BFGS: 108 13:51:31 -297.139652 0.6419 BFGS: 109 13:51:31 -297.167852 0.6799 BFGS: 110 13:51:31 -297.196020 0.7176 BFGS: 111 13:51:31 -297.224299 0.7548 BFGS: 112 13:51:31 -297.252659 0.7913 BFGS: 113 13:51:31 -297.281268 0.8269 BFGS: 114 13:51:31 -297.309971 0.8613 BFGS: 115 13:51:31 -297.339056 0.8943 BFGS: 116 13:51:31 -297.368158 0.9258 BFGS: 117 13:51:31 -297.397641 0.9557 BFGS: 118 13:51:31 -297.427562 0.9837 BFGS: 119 13:51:31 -297.457684 1.0097 BFGS: 120 13:51:32 -297.488133 1.0338 BFGS: 121 13:51:32 -297.518687 1.0556 BFGS: 122 13:51:32 -297.549778 1.0751 BFGS: 123 13:51:32 -297.581659 1.0914 BFGS: 124 13:51:32 -297.613225 1.1058 BFGS: 125 13:51:32 -297.644850 1.1181 BFGS: 126 13:51:32 -297.676926 1.1272 BFGS: 127 13:51:32 -297.709253 1.1337 BFGS: 128 13:51:33 -297.741827 1.1370 BFGS: 129 13:51:33 -297.774614 1.1375 BFGS: 130 13:51:33 -297.807697 1.1348 BFGS: 131 13:51:33 -297.840975 1.1293 BFGS: 132 13:51:33 -297.875228 1.1206 BFGS: 133 13:51:33 -297.909484 1.1091 BFGS: 134 13:51:33 -297.944393 1.0947 BFGS: 135 13:51:33 -297.979013 1.0777 BFGS: 136 13:51:33 -298.013996 1.0581 BFGS: 137 13:51:33 -298.049048 1.0362 BFGS: 138 13:51:33 -298.084230 1.0120 BFGS: 139 13:51:33 -298.119613 0.9858 BFGS: 140 13:51:34 -298.155040 0.9577 BFGS: 141 13:51:34 -298.190462 0.9278 BFGS: 142 13:51:34 -298.225874 0.8962 BFGS: 143 13:51:34 -298.261209 0.8630 BFGS: 144 13:51:34 -298.296436 0.8282 BFGS: 145 13:51:34 -298.331741 0.7917 BFGS: 146 13:51:34 -298.367079 0.7534 BFGS: 147 13:51:34 -298.402473 0.7132 BFGS: 148 13:51:34 -298.440062 0.6673 BFGS: 149 13:51:34 -298.475451 0.6221 BFGS: 150 13:51:35 -298.511847 0.5747 BFGS: 151 13:51:35 -298.548715 0.5232 BFGS: 152 13:51:35 -298.586243 0.4689 BFGS: 153 13:51:35 -298.624554 0.4165 BFGS: 154 13:51:35 -298.663348 0.4330 BFGS: 155 13:51:35 -298.702531 0.4480 BFGS: 156 13:51:35 -298.741908 0.4616 BFGS: 157 13:51:35 -298.781288 0.4742 BFGS: 158 13:51:35 -298.820842 0.4862 BFGS: 159 13:51:35 -298.859468 0.4981 BFGS: 160 13:51:35 -298.897547 0.5070 BFGS: 161 13:51:36 -298.938008 0.5234 BFGS: 162 13:51:36 -298.974950 0.5370 BFGS: 163 13:51:36 -299.011816 0.5514 BFGS: 164 13:51:36 -299.048841 0.5670 BFGS: 165 13:51:36 -299.085519 0.5836 BFGS: 166 13:51:36 -299.122181 0.6011 BFGS: 167 13:51:36 -299.158920 0.6194 BFGS: 168 13:51:36 -299.195756 0.6385 BFGS: 169 13:51:36 -299.233202 0.6564 BFGS: 170 13:51:36 -299.272712 0.6997 BFGS: 171 13:51:37 -299.314025 0.7583 BFGS: 172 13:51:37 -299.355585 0.8176 BFGS: 173 13:51:37 -299.397553 0.8774 BFGS: 174 13:51:37 -299.440538 0.9373 BFGS: 175 13:51:37 -299.484550 0.9994 BFGS: 176 13:51:37 -299.530293 1.0602 BFGS: 177 13:51:37 -299.576683 1.1202 BFGS: 178 13:51:37 -299.623925 1.1794 BFGS: 179 13:51:38 -299.672061 1.2368 BFGS: 180 13:51:38 -299.721576 1.2954 BFGS: 181 13:51:38 -299.772576 1.3497 BFGS: 182 13:51:38 -299.825264 1.3842 BFGS: 183 13:51:38 -299.877860 1.4180 BFGS: 184 13:51:38 -299.930957 1.4503 BFGS: 185 13:51:38 -299.984358 1.4800 BFGS: 186 13:51:38 -300.038260 1.5062 BFGS: 187 13:51:38 -300.092972 1.5276 BFGS: 188 13:51:38 -300.148665 1.5430 BFGS: 189 13:51:38 -300.205434 1.5508 BFGS: 190 13:51:39 -300.263874 1.5492 BFGS: 191 13:51:39 -300.324652 1.5358 BFGS: 192 13:51:39 -300.388232 1.5081 BFGS: 193 13:51:39 -300.458840 1.4580 BFGS: 194 13:51:39 -300.530055 1.3928 BFGS: 195 13:51:39 -300.609653 1.3562 BFGS: 196 13:51:39 -300.696812 1.3704 BFGS: 197 13:51:40 -300.780750 1.4230 BFGS: 198 13:51:40 -300.865090 1.4992 BFGS: 199 13:51:40 -300.951407 1.5464 BFGS: 200 13:51:40 -301.040044 1.5653 BFGS: 201 13:51:40 -301.131066 1.5385 BFGS: 202 13:51:40 -301.225043 1.4844 BFGS: 203 13:51:41 -301.321439 1.3944 BFGS: 204 13:51:41 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0.0000 BFGS: 9818 14:06:11 -305.377479 0.0000 BFGS: 9819 14:06:11 -305.377475 0.0000 BFGS: 9820 14:06:11 -305.377479 0.0000 BFGS: 9821 14:06:11 -305.377479 0.0000 BFGS: 9822 14:06:11 -305.377480 0.0000 BFGS: 9823 14:06:11 -305.377478 0.0000 BFGS: 9824 14:06:11 -305.377478 0.0000 BFGS: 9825 14:06:11 -305.377476 0.0000 BFGS: 9826 14:06:11 -305.377478 0.0000 BFGS: 9827 14:06:11 -305.377448 0.0018 BFGS: 9828 14:06:11 -305.377482 0.0000 BFGS: 9829 14:06:12 -305.377481 0.0000 BFGS: 9830 14:06:12 -305.377478 0.0000 BFGS: 9831 14:06:12 -305.377479 0.0000 BFGS: 9832 14:06:12 -305.377480 0.0000 BFGS: 9833 14:06:12 -305.377480 0.0000 BFGS: 9834 14:06:12 -305.377482 0.0000 BFGS: 9835 14:06:12 -305.377478 0.0000 BFGS: 9836 14:06:12 -305.377478 0.0000 BFGS: 9837 14:06:12 -305.377478 0.0000 BFGS: 9838 14:06:12 -305.377479 0.0000 BFGS: 9839 14:06:12 -305.377479 0.0000 BFGS: 9840 14:06:12 -305.377477 0.0000 BFGS: 9841 14:06:13 -305.377478 0.0000 BFGS: 9842 14:06:13 -305.377451 0.0018 BFGS: 9843 14:06:13 -305.377481 0.0000 BFGS: 9844 14:06:13 -305.377480 0.0000 BFGS: 9845 14:06:13 -305.377481 0.0000 BFGS: 9846 14:06:13 -305.377480 0.0000 BFGS: 9847 14:06:13 -305.377483 0.0000 BFGS: 9848 14:06:13 -305.377479 0.0000 BFGS: 9849 14:06:13 -305.377478 0.0000 BFGS: 9850 14:06:13 -305.377477 0.0000 BFGS: 9851 14:06:13 -305.377479 0.0000 BFGS: 9852 14:06:14 -305.377477 0.0000 BFGS: 9853 14:06:14 -305.377477 0.0000 BFGS: 9854 14:06:14 -305.377477 0.0000 BFGS: 9855 14:06:14 -305.377448 0.0018 BFGS: 9856 14:06:14 -305.377483 0.0000 BFGS: 9857 14:06:14 -305.377452 0.0018 BFGS: 9858 14:06:14 -305.377452 0.0018 BFGS: 9859 14:06:14 -305.377474 0.0000 BFGS: 9860 14:06:14 -305.377481 0.0000 BFGS: 9861 14:06:14 -305.377477 0.0000 BFGS: 9862 14:06:15 -305.377477 0.0000 BFGS: 9863 14:06:15 -305.377481 0.0000 BFGS: 9864 14:06:15 -305.377478 0.0000 BFGS: 9865 14:06:15 -305.377478 0.0000 BFGS: 9866 14:06:15 -305.377477 0.0000 BFGS: 9867 14:06:15 -305.377479 0.0000 BFGS: 9868 14:06:15 -305.377450 0.0018 BFGS: 9869 14:06:15 -305.377477 0.0000 BFGS: 9870 14:06:15 -305.377477 0.0000 BFGS: 9871 14:06:16 -305.377483 0.0000 BFGS: 9872 14:06:16 -305.377478 0.0000 BFGS: 9873 14:06:16 -305.377451 0.0018 BFGS: 9874 14:06:16 -305.377478 0.0000 BFGS: 9875 14:06:16 -305.377481 0.0000 BFGS: 9876 14:06:16 -305.377476 0.0000 BFGS: 9877 14:06:16 -305.377478 0.0000 BFGS: 9878 14:06:16 -305.377479 0.0000 BFGS: 9879 14:06:16 -305.377479 0.0000 BFGS: 9880 14:06:17 -305.377479 0.0000 BFGS: 9881 14:06:17 -305.377478 0.0000 BFGS: 9882 14:06:17 -305.377477 0.0000 BFGS: 9883 14:06:17 -305.377478 0.0000 BFGS: 9884 14:06:17 -305.377447 0.0018 BFGS: 9885 14:06:17 -305.377481 0.0000 BFGS: 9886 14:06:17 -305.377480 0.0000 BFGS: 9887 14:06:17 -305.377477 0.0000 BFGS: 9888 14:06:17 -305.377479 0.0000 BFGS: 9889 14:06:18 -305.377451 0.0018 BFGS: 9890 14:06:18 -305.377475 0.0000 BFGS: 9891 14:06:18 -305.377478 0.0000 BFGS: 9892 14:06:18 -305.377479 0.0000 BFGS: 9893 14:06:18 -305.377479 0.0000 BFGS: 9894 14:06:18 -305.377480 0.0000 BFGS: 9895 14:06:18 -305.377480 0.0000 BFGS: 9896 14:06:18 -305.377479 0.0000 BFGS: 9897 14:06:18 -305.377480 0.0000 BFGS: 9898 14:06:18 -305.377477 0.0000 BFGS: 9899 14:06:18 -305.377480 0.0000 BFGS: 9900 14:06:19 -305.377479 0.0000 BFGS: 9901 14:06:19 -305.377480 0.0000 BFGS: 9902 14:06:19 -305.377477 0.0000 BFGS: 9903 14:06:19 -305.377479 0.0000 BFGS: 9904 14:06:19 -305.377479 0.0000 BFGS: 9905 14:06:19 -305.377477 0.0000 BFGS: 9906 14:06:19 -305.377479 0.0000 BFGS: 9907 14:06:19 -305.377478 0.0000 BFGS: 9908 14:06:19 -305.377478 0.0000 BFGS: 9909 14:06:19 -305.377452 0.0018 BFGS: 9910 14:06:19 -305.377480 0.0000 BFGS: 9911 14:06:19 -305.377481 0.0000 BFGS: 9912 14:06:19 -305.377482 0.0000 BFGS: 9913 14:06:20 -305.377480 0.0000 BFGS: 9914 14:06:20 -305.377481 0.0000 BFGS: 9915 14:06:20 -305.377452 0.0018 BFGS: 9916 14:06:20 -305.377476 0.0000 BFGS: 9917 14:06:20 -305.377480 0.0000 BFGS: 9918 14:06:20 -305.377480 0.0000 BFGS: 9919 14:06:20 -305.377478 0.0000 BFGS: 9920 14:06:20 -305.377481 0.0000 BFGS: 9921 14:06:21 -305.377451 0.0018 BFGS: 9922 14:06:21 -305.377475 0.0000 BFGS: 9923 14:06:21 -305.377481 0.0000 BFGS: 9924 14:06:21 -305.377451 0.0018 BFGS: 9925 14:06:21 -305.377480 0.0000 BFGS: 9926 14:06:21 -305.377475 0.0000 BFGS: 9927 14:06:21 -305.377453 0.0018 BFGS: 9928 14:06:21 -305.377479 0.0000 BFGS: 9929 14:06:21 -305.377481 0.0000 BFGS: 9930 14:06:22 -305.377481 0.0000 BFGS: 9931 14:06:22 -305.377477 0.0000 BFGS: 9932 14:06:22 -305.377478 0.0000 BFGS: 9933 14:06:22 -305.377479 0.0000 BFGS: 9934 14:06:22 -305.377480 0.0000 BFGS: 9935 14:06:22 -305.377478 0.0000 BFGS: 9936 14:06:22 -305.377480 0.0000 BFGS: 9937 14:06:22 -305.377480 0.0000 BFGS: 9938 14:06:22 -305.377478 0.0000 BFGS: 9939 14:06:22 -305.377478 0.0000 BFGS: 9940 14:06:22 -305.377480 0.0000 BFGS: 9941 14:06:23 -305.377477 0.0000 BFGS: 9942 14:06:23 -305.377479 0.0000 BFGS: 9943 14:06:23 -305.377476 0.0000 BFGS: 9944 14:06:23 -305.377479 0.0000 BFGS: 9945 14:06:23 -305.377479 0.0000 BFGS: 9946 14:06:23 -305.377478 0.0000 BFGS: 9947 14:06:23 -305.377479 0.0000 BFGS: 9948 14:06:23 -305.377477 0.0000 BFGS: 9949 14:06:23 -305.377479 0.0000 BFGS: 9950 14:06:23 -305.377478 0.0000 BFGS: 9951 14:06:23 -305.377478 0.0000 BFGS: 9952 14:06:24 -305.377479 0.0000 BFGS: 9953 14:06:24 -305.377480 0.0000 BFGS: 9954 14:06:24 -305.377480 0.0000 BFGS: 9955 14:06:24 -305.377479 0.0000 BFGS: 9956 14:06:24 -305.377479 0.0000 BFGS: 9957 14:06:24 -305.377480 0.0000 BFGS: 9958 14:06:24 -305.377481 0.0000 BFGS: 9959 14:06:24 -305.377478 0.0000 BFGS: 9960 14:06:24 -305.377479 0.0000 BFGS: 9961 14:06:24 -305.377480 0.0000 BFGS: 9962 14:06:24 -305.377480 0.0000 BFGS: 9963 14:06:25 -305.377479 0.0000 BFGS: 9964 14:06:25 -305.377480 0.0000 BFGS: 9965 14:06:25 -305.377450 0.0018 BFGS: 9966 14:06:25 -305.377478 0.0000 BFGS: 9967 14:06:25 -305.377480 0.0000 BFGS: 9968 14:06:25 -305.377479 0.0000 BFGS: 9969 14:06:25 -305.377479 0.0000 BFGS: 9970 14:06:25 -305.377480 0.0000 BFGS: 9971 14:06:25 -305.377477 0.0000 BFGS: 9972 14:06:25 -305.377478 0.0000 BFGS: 9973 14:06:25 -305.377477 0.0000 BFGS: 9974 14:06:26 -305.377478 0.0000 BFGS: 9975 14:06:26 -305.377479 0.0000 BFGS: 9976 14:06:26 -305.377477 0.0000 BFGS: 9977 14:06:26 -305.377450 0.0018 BFGS: 9978 14:06:26 -305.377479 0.0000 BFGS: 9979 14:06:26 -305.377479 0.0000 BFGS: 9980 14:06:26 -305.377475 0.0000 BFGS: 9981 14:06:26 -305.377475 0.0000 BFGS: 9982 14:06:26 -305.377477 0.0000 BFGS: 9983 14:06:27 -305.377478 0.0000 BFGS: 9984 14:06:27 -305.377478 0.0000 BFGS: 9985 14:06:27 -305.377479 0.0000 BFGS: 9986 14:06:27 -305.377476 0.0000 BFGS: 9987 14:06:27 -305.377477 0.0000 BFGS: 9988 14:06:27 -305.377479 0.0000 BFGS: 9989 14:06:27 -305.377478 0.0000 BFGS: 9990 14:06:27 -305.377479 0.0000 BFGS: 9991 14:06:27 -305.377477 0.0000 BFGS: 9992 14:06:27 -305.377479 0.0000 BFGS: 9993 14:06:27 -305.377479 0.0000 BFGS: 9994 14:06:27 -305.377478 0.0000 BFGS: 9995 14:06:28 -305.377478 0.0000 BFGS: 9996 14:06:28 -305.377478 0.0000 BFGS: 9997 14:06:28 -305.377480 0.0000 BFGS: 9998 14:06:28 -305.377477 0.0000 BFGS: 9999 14:06:28 -305.377480 0.0000 BFGS: 10000 14:06:28 -305.377476 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 3.706340879444223e-07 eV/Angstrom Maximum stress component: 1.639488464936979e-08 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 = [[0.10552763 0.91261657 0.22960934] [0.89447237 0.08738343 0.77039066] [0.63205571 0.84709953 0.0915395 ] [0.36794429 0.15290047 0.9084605 ] [0.86604603 0.29350932 0.10358143] [0.13395397 0.70649068 0.89641857] [0.37615873 0.41465351 0.15384049] [0.62384127 0.58534649 0.84615951] [0.51836079 0.11087412 0.35747388] [0.48163921 0.88912588 0.64252612] [0.01773571 0.25346022 0.4415345 ] [0.98226429 0.74653978 0.5584655 ] [0.54789781 0.63345177 0.37808185] [0.45210219 0.36654823 0.62191815] [0.21403222 0.16724797 0.17697958] [0.78596778 0.83275203 0.82302042] [0.34714354 0.69065642 0.11531707] [0.65285646 0.30934358 0.88468293] [0.66230399 0.35224326 0.35607327] [0.33769601 0.64775674 0.64392673] [0.75422165 0.86186308 0.35613009] [0.24577835 0.13813692 0.64386991]] cellpar = Cell([[4.807529377942497, 1.1566024496799512, 0.2768268610117473], [-0.5332507309342286, 6.886278412465971, 0.9334919452025172], [0.3394134314857953, -0.6743070546104486, 6.737141812848476]]) forces = [[ 1.77287707e-08 -2.55997610e-08 -5.35438291e-08] [-1.77287707e-08 2.55997610e-08 5.35438291e-08] [ 2.70468383e-08 -5.10952878e-08 -2.02752019e-07] [-2.70468383e-08 5.10952878e-08 2.02752019e-07] [ 2.79141254e-07 -1.01587668e-08 1.22282576e-07] [-2.79141254e-07 1.01587668e-08 -1.22282576e-07] [ 5.47179274e-08 -2.32453058e-07 -2.16722564e-07] [-5.47179274e-08 2.32453058e-07 2.16722564e-07] [ 1.36866773e-07 -5.70157404e-09 5.05536096e-09] [-1.36866773e-07 5.70157404e-09 -5.05536096e-09] [ 1.36323068e-07 -1.77148777e-08 3.63847572e-08] [-1.36323068e-07 1.77148777e-08 -3.63847572e-08] [ 1.24803299e-07 8.00510225e-08 -1.02359907e-07] [-1.24803299e-07 -8.00510225e-08 1.02359907e-07] [-5.31741674e-08 1.61216607e-07 3.70634088e-07] [ 5.31741674e-08 -1.61216607e-07 -3.70634088e-07] [-2.38911874e-07 -3.22293034e-07 -3.35782796e-07] [ 2.38911874e-07 3.22293034e-07 3.35782796e-07] [ 2.32188627e-08 -2.38741648e-07 8.38320666e-08] [-2.32188627e-08 2.38741648e-07 -8.38320666e-08] [ 2.56270054e-07 1.30120683e-07 1.60259076e-07] [-2.56270054e-07 -1.30120683e-07 -1.60259076e-07]] stress = [-6.52029849e-09 1.30480962e-08 4.23628636e-09 1.39191444e-08 -7.35789489e-09 -1.63948846e-08] energy per atom = -13.880794385644514 =============================================== 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