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 17:42:35 -287.976022 4.697869 BFGS: 1 17:42:35 -289.929569 3.342653 BFGS: 2 17:42:35 -291.134037 1.766338 BFGS: 3 17:42:35 -291.884025 1.459311 BFGS: 4 17:42:35 -292.228347 1.224903 BFGS: 5 17:42:35 -292.410560 0.892439 BFGS: 6 17:42:35 -292.589956 0.923313 BFGS: 7 17:42:35 -292.712176 0.908241 BFGS: 8 17:42:35 -292.827027 0.732029 BFGS: 9 17:42:35 -292.925223 0.557507 BFGS: 10 17:42:35 -292.993580 0.455028 BFGS: 11 17:42:36 -293.042420 0.384567 BFGS: 12 17:42:36 -293.093708 0.420788 BFGS: 13 17:42:36 -293.146890 0.458305 BFGS: 14 17:42:36 -293.209843 0.541720 BFGS: 15 17:42:36 -293.281536 0.573846 BFGS: 16 17:42:36 -293.355387 0.562146 BFGS: 17 17:42:36 -293.430748 0.566380 BFGS: 18 17:42:36 -293.507488 0.564880 BFGS: 19 17:42:36 -293.583983 0.611850 BFGS: 20 17:42:36 -293.659927 0.642096 BFGS: 21 17:42:36 -293.736702 0.651703 BFGS: 22 17:42:37 -293.809882 0.654128 BFGS: 23 17:42:37 -293.882460 0.639484 BFGS: 24 17:42:37 -293.953007 0.614359 BFGS: 25 17:42:37 -294.022902 0.591367 BFGS: 26 17:42:37 -294.091585 0.593895 BFGS: 27 17:42:37 -294.160466 0.579074 BFGS: 28 17:42:37 -294.229946 0.544507 BFGS: 29 17:42:37 -294.300059 0.532349 BFGS: 30 17:42:37 -294.369745 0.590553 BFGS: 31 17:42:38 -294.440333 0.632351 BFGS: 32 17:42:38 -294.512837 0.652551 BFGS: 33 17:42:38 -294.587907 0.646177 BFGS: 34 17:42:38 -294.664952 0.607797 BFGS: 35 17:42:38 -294.743762 0.532588 BFGS: 36 17:42:38 -294.821038 0.483841 BFGS: 37 17:42:38 -294.887327 0.570429 BFGS: 38 17:42:38 -294.945775 0.583402 BFGS: 39 17:42:38 -295.000293 0.511330 BFGS: 40 17:42:38 -295.056216 0.445323 BFGS: 41 17:42:38 -295.111247 0.429835 BFGS: 42 17:42:39 -295.160729 0.401056 BFGS: 43 17:42:39 -295.204201 0.370117 BFGS: 44 17:42:39 -295.241381 0.341915 BFGS: 45 17:42:39 -295.273978 0.328395 BFGS: 46 17:42:39 -295.302620 0.314082 BFGS: 47 17:42:39 -295.329114 0.293254 BFGS: 48 17:42:39 -295.354503 0.287414 BFGS: 49 17:42:39 -295.380740 0.285922 BFGS: 50 17:42:39 -295.406350 0.288787 BFGS: 51 17:42:39 -295.432250 0.304423 BFGS: 52 17:42:39 -295.457154 0.318488 BFGS: 53 17:42:40 -295.482204 0.341251 BFGS: 54 17:42:40 -295.505619 0.361655 BFGS: 55 17:42:40 -295.528439 0.372702 BFGS: 56 17:42:40 -295.549935 0.381949 BFGS: 57 17:42:40 -295.571398 0.381588 BFGS: 58 17:42:40 -295.592091 0.381020 BFGS: 59 17:42:40 -295.613098 0.373820 BFGS: 60 17:42:40 -295.633829 0.367151 BFGS: 61 17:42:40 -295.655063 0.357002 BFGS: 62 17:42:40 -295.676252 0.347448 BFGS: 63 17:42:41 -295.697500 0.356166 BFGS: 64 17:42:41 -295.718823 0.367374 BFGS: 65 17:42:41 -295.739959 0.375301 BFGS: 66 17:42:41 -295.761022 0.379858 BFGS: 67 17:42:41 -295.782328 0.381721 BFGS: 68 17:42:41 -295.803128 0.381118 BFGS: 69 17:42:41 -295.823852 0.378599 BFGS: 70 17:42:41 -295.844339 0.374420 BFGS: 71 17:42:42 -295.864656 0.369039 BFGS: 72 17:42:42 -295.884662 0.362664 BFGS: 73 17:42:42 -295.904719 0.355614 BFGS: 74 17:42:42 -295.924668 0.348099 BFGS: 75 17:42:42 -295.944348 0.340311 BFGS: 76 17:42:42 -295.963941 0.332410 BFGS: 77 17:42:42 -295.983399 0.324471 BFGS: 78 17:42:42 -296.002734 0.316598 BFGS: 79 17:42:42 -296.022136 0.308890 BFGS: 80 17:42:43 -296.041351 0.301372 BFGS: 81 17:42:43 -296.060594 0.294080 BFGS: 82 17:42:43 -296.079967 0.287044 BFGS: 83 17:42:43 -296.099194 0.280433 BFGS: 84 17:42:43 -296.118498 0.295561 BFGS: 85 17:42:43 -296.137789 0.310613 BFGS: 86 17:42:43 -296.157100 0.325599 BFGS: 87 17:42:43 -296.176455 0.340518 BFGS: 88 17:42:43 -296.195860 0.355371 BFGS: 89 17:42:44 -296.215256 0.370150 BFGS: 90 17:42:44 -296.234991 0.384874 BFGS: 91 17:42:44 -296.254534 0.399492 BFGS: 92 17:42:44 -296.274258 0.414057 BFGS: 93 17:42:44 -296.293910 0.428530 BFGS: 94 17:42:44 -296.313859 0.442955 BFGS: 95 17:42:44 -296.334245 0.457298 BFGS: 96 17:42:44 -296.354142 0.471548 BFGS: 97 17:42:45 -296.374329 0.485726 BFGS: 98 17:42:45 -296.394469 0.499821 BFGS: 99 17:42:45 -296.414527 0.513812 BFGS: 100 17:42:45 -296.434902 0.527734 BFGS: 101 17:42:45 -296.455129 0.541534 BFGS: 102 17:42:45 -296.475792 0.555244 BFGS: 103 17:42:45 -296.496022 0.568817 BFGS: 104 17:42:45 -296.516593 0.582307 BFGS: 105 17:42:45 -296.536969 0.595657 BFGS: 106 17:42:45 -296.557433 0.608890 BFGS: 107 17:42:45 -296.578042 0.621993 BFGS: 108 17:42:46 -296.598815 0.634965 BFGS: 109 17:42:46 -296.619662 0.647788 BFGS: 110 17:42:46 -296.640478 0.660456 BFGS: 111 17:42:46 -296.661470 0.672982 BFGS: 112 17:42:46 -296.682295 0.685330 BFGS: 113 17:42:46 -296.703336 0.697523 BFGS: 114 17:42:46 -296.724704 0.709570 BFGS: 115 17:42:46 -296.745861 0.721416 BFGS: 116 17:42:47 -296.766857 0.733092 BFGS: 117 17:42:47 -296.788052 0.744584 BFGS: 118 17:42:47 -296.809535 0.755932 BFGS: 119 17:42:47 -296.830951 0.767071 BFGS: 120 17:42:47 -296.852486 0.778033 BFGS: 121 17:42:47 -296.874051 0.788800 BFGS: 122 17:42:47 -296.895992 0.807354 BFGS: 123 17:42:47 -296.918262 0.816631 BFGS: 124 17:42:48 -296.940938 0.826882 BFGS: 125 17:42:48 -296.962921 0.836547 BFGS: 126 17:42:48 -296.985518 0.846087 BFGS: 127 17:42:48 -297.007881 0.855542 BFGS: 128 17:42:48 -297.030357 0.864786 BFGS: 129 17:42:48 -297.052852 0.873918 BFGS: 130 17:42:48 -297.075478 0.882882 BFGS: 131 17:42:48 -297.098243 0.891705 BFGS: 132 17:42:49 -297.121334 0.900385 BFGS: 133 17:42:49 -297.144531 0.908898 BFGS: 134 17:42:49 -297.167709 0.917270 BFGS: 135 17:42:49 -297.191303 0.925519 BFGS: 136 17:42:49 -297.215066 0.933622 BFGS: 137 17:42:49 -297.238943 0.941561 BFGS: 138 17:42:49 -297.262951 0.949360 BFGS: 139 17:42:49 -297.287035 0.956997 BFGS: 140 17:42:49 -297.311339 0.964489 BFGS: 141 17:42:50 -297.335764 0.971806 BFGS: 142 17:42:50 -297.360403 0.978983 BFGS: 143 17:42:50 -297.385201 0.985980 BFGS: 144 17:42:50 -297.410294 0.992824 BFGS: 145 17:42:50 -297.435403 0.999480 BFGS: 146 17:42:50 -297.460544 1.005941 BFGS: 147 17:42:50 -297.486081 1.012214 BFGS: 148 17:42:50 -297.511463 1.018267 BFGS: 149 17:42:51 -297.537053 1.024117 BFGS: 150 17:42:51 -297.563015 1.029770 BFGS: 151 17:42:51 -297.588922 1.035166 BFGS: 152 17:42:51 -297.615154 1.040339 BFGS: 153 17:42:51 -297.641408 1.045277 BFGS: 154 17:42:51 -297.667801 1.049970 BFGS: 155 17:42:51 -297.694489 1.054400 BFGS: 156 17:42:51 -297.721172 1.058554 BFGS: 157 17:42:52 -297.747948 1.062414 BFGS: 158 17:42:52 -297.775455 1.066014 BFGS: 159 17:42:52 -297.802814 1.069316 BFGS: 160 17:42:52 -297.830348 1.072329 BFGS: 161 17:42:52 -297.858199 1.075041 BFGS: 162 17:42:52 -297.886139 1.077428 BFGS: 163 17:42:52 -297.914219 1.079486 BFGS: 164 17:42:52 -297.942544 1.081220 BFGS: 165 17:42:53 -297.970975 1.082599 BFGS: 166 17:42:53 -297.999603 1.083647 BFGS: 167 17:42:53 -298.028413 1.084330 BFGS: 168 17:42:53 -298.057627 1.084695 BFGS: 169 17:42:53 -298.086929 1.084698 BFGS: 170 17:42:53 -298.116537 1.084348 BFGS: 171 17:42:53 -298.146445 1.083636 BFGS: 172 17:42:54 -298.176528 1.082578 BFGS: 173 17:42:54 -298.207040 1.081160 BFGS: 174 17:42:54 -298.237607 1.079382 BFGS: 175 17:42:54 -298.268717 1.085869 BFGS: 176 17:42:54 -298.300162 1.096294 BFGS: 177 17:42:54 -298.331648 1.106178 BFGS: 178 17:42:54 -298.363463 1.115575 BFGS: 179 17:42:55 -298.395782 1.124443 BFGS: 180 17:42:55 -298.428129 1.132882 BFGS: 181 17:42:55 -298.460911 1.140840 BFGS: 182 17:42:55 -298.494106 1.148383 BFGS: 183 17:42:55 -298.527411 1.155454 BFGS: 184 17:42:55 -298.561326 1.162156 BFGS: 185 17:42:55 -298.595486 1.168434 BFGS: 186 17:42:56 -298.629932 1.174356 BFGS: 187 17:42:56 -298.664784 1.179858 BFGS: 188 17:42:56 -298.699989 1.185842 BFGS: 189 17:42:56 -298.735470 1.196270 BFGS: 190 17:42:56 -298.771334 1.206465 BFGS: 191 17:42:56 -298.807688 1.216569 BFGS: 192 17:42:56 -298.844268 1.226361 BFGS: 193 17:42:57 -298.881364 1.236122 BFGS: 194 17:42:57 -298.918751 1.245504 BFGS: 195 17:42:57 -298.956549 1.254987 BFGS: 196 17:42:57 -298.994845 1.263871 BFGS: 197 17:42:57 -299.033584 1.273097 BFGS: 198 17:42:57 -299.072793 1.281343 BFGS: 199 17:42:57 -299.112411 1.290521 BFGS: 200 17:42:57 -299.152295 1.297782 BFGS: 201 17:42:58 -299.192986 1.316392 BFGS: 202 17:42:58 -299.233938 1.332805 BFGS: 203 17:42:58 -299.275968 1.355262 BFGS: 204 17:42:58 -299.317575 1.367061 BFGS: 205 17:42:58 -299.360814 1.385872 BFGS: 206 17:42:58 -299.404208 1.393005 BFGS: 207 17:42:58 -299.449684 1.403942 BFGS: 208 17:42:59 -299.496626 1.402923 BFGS: 209 17:42:59 -299.547202 1.401256 BFGS: 210 17:42:59 -299.603094 1.382249 BFGS: 211 17:42:59 -299.671178 1.402161 BFGS: 212 17:42:59 -299.734692 1.450578 BFGS: 213 17:42:59 -299.798340 1.474688 BFGS: 214 17:43:00 -299.861903 1.489342 BFGS: 215 17:43:00 -299.929036 1.476316 BFGS: 216 17:43:00 -299.994561 1.459896 BFGS: 217 17:43:00 -300.061538 1.427341 BFGS: 218 17:43:00 -300.124593 1.398314 BFGS: 219 17:43:00 -300.187415 1.364063 BFGS: 220 17:43:00 -300.246672 1.352855 BFGS: 221 17:43:00 -300.305527 1.342726 BFGS: 222 17:43:01 -300.361728 1.323027 BFGS: 223 17:43:01 -300.418325 1.300160 BFGS: 224 17:43:01 -300.473768 1.268836 BFGS: 225 17:43:01 -300.530004 1.258426 BFGS: 226 17:43:01 -300.586008 1.257068 BFGS: 227 17:43:01 -300.643150 1.259134 BFGS: 228 17:43:01 -300.700780 1.263087 BFGS: 229 17:43:02 -300.759529 1.268577 BFGS: 230 17:43:02 -300.819516 1.274488 BFGS: 231 17:43:02 -300.880717 1.280631 BFGS: 232 17:43:02 -300.943859 1.286434 BFGS: 233 17:43:02 -301.009730 1.291935 BFGS: 234 17:43:02 -301.078069 1.296990 BFGS: 235 17:43:02 -301.150054 1.301758 BFGS: 236 17:43:03 -301.226654 1.306280 BFGS: 237 17:43:03 -301.309344 1.310702 BFGS: 238 17:43:03 -301.398626 1.315074 BFGS: 239 17:43:03 -301.495444 1.319326 BFGS: 240 17:43:03 -301.601428 1.323226 BFGS: 241 17:43:03 -301.709966 1.325832 BFGS: 242 17:43:03 -301.818897 1.326120 BFGS: 243 17:43:04 -301.927662 1.322799 BFGS: 244 17:43:04 -302.037109 1.314387 BFGS: 245 17:43:04 -302.147397 1.298928 BFGS: 246 17:43:04 -302.258087 1.273978 BFGS: 247 17:43:04 -302.366927 1.236966 BFGS: 248 17:43:04 -302.475795 1.185318 BFGS: 249 17:43:04 -302.582331 1.117197 BFGS: 250 17:43:04 -302.690103 1.041947 BFGS: 251 17:43:05 -302.767970 0.968787 BFGS: 252 17:43:05 -302.829949 0.946467 BFGS: 253 17:43:05 -302.905343 0.914292 BFGS: 254 17:43:05 -302.994539 0.928503 BFGS: 255 17:43:05 -303.088179 0.904925 BFGS: 256 17:43:05 -303.174326 0.907358 BFGS: 257 17:43:05 -303.259092 0.914726 BFGS: 258 17:43:06 -303.335727 0.899289 BFGS: 259 17:43:06 -303.392283 0.867951 BFGS: 260 17:43:06 -303.442597 0.839215 BFGS: 261 17:43:06 -303.482053 0.810780 BFGS: 262 17:43:06 -303.523261 0.790983 BFGS: 263 17:43:06 -303.558399 0.766802 BFGS: 264 17:43:06 -303.597653 0.749220 BFGS: 265 17:43:07 -303.634776 0.734219 BFGS: 266 17:43:07 -303.678978 0.700106 BFGS: 267 17:43:07 -303.724115 0.654660 BFGS: 268 17:43:07 -303.768197 0.600606 BFGS: 269 17:43:07 -303.811226 0.547479 BFGS: 270 17:43:07 -303.854623 0.492154 BFGS: 271 17:43:07 -303.894168 0.470279 BFGS: 272 17:43:07 -303.928564 0.434402 BFGS: 273 17:43:08 -303.954434 0.380806 BFGS: 274 17:43:08 -303.974723 0.350421 BFGS: 275 17:43:08 -303.991806 0.332065 BFGS: 276 17:43:08 -304.019966 0.305646 BFGS: 277 17:43:08 -304.044280 0.303158 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0.000000 BFGS: 9836 18:13:27 -304.233674 0.000000 BFGS: 9837 18:13:27 -304.233675 0.000001 BFGS: 9838 18:13:27 -304.233673 0.000000 BFGS: 9839 18:13:28 -304.233674 0.000000 BFGS: 9840 18:13:28 -304.233673 0.000000 BFGS: 9841 18:13:28 -304.233675 0.000000 BFGS: 9842 18:13:28 -304.233672 0.000001 BFGS: 9843 18:13:28 -304.233675 0.000000 BFGS: 9844 18:13:28 -304.233674 0.000000 BFGS: 9845 18:13:29 -304.233673 0.000000 BFGS: 9846 18:13:29 -304.233675 0.000001 BFGS: 9847 18:13:29 -304.233674 0.000000 BFGS: 9848 18:13:29 -304.233672 0.000000 BFGS: 9849 18:13:29 -304.233673 0.000000 BFGS: 9850 18:13:30 -304.233675 0.000001 BFGS: 9851 18:13:30 -304.233674 0.000000 BFGS: 9852 18:13:30 -304.233673 0.000000 BFGS: 9853 18:13:30 -304.233673 0.000000 BFGS: 9854 18:13:30 -304.233673 0.000001 BFGS: 9855 18:13:30 -304.233675 0.000000 BFGS: 9856 18:13:31 -304.233673 0.000000 BFGS: 9857 18:13:31 -304.233673 0.000001 BFGS: 9858 18:13:31 -304.233675 0.000000 BFGS: 9859 18:13:31 -304.233674 0.000000 BFGS: 9860 18:13:31 -304.233672 0.000000 BFGS: 9861 18:13:31 -304.233674 0.000000 BFGS: 9862 18:13:31 -304.233675 0.000001 BFGS: 9863 18:13:32 -304.233672 0.000000 BFGS: 9864 18:13:32 -304.233673 0.000000 BFGS: 9865 18:13:32 -304.233676 0.000001 BFGS: 9866 18:13:32 -304.233673 0.000001 BFGS: 9867 18:13:32 -304.233674 0.000000 BFGS: 9868 18:13:32 -304.233673 0.000000 BFGS: 9869 18:13:32 -304.233674 0.000000 BFGS: 9870 18:13:33 -304.233672 0.000000 BFGS: 9871 18:13:33 -304.233677 0.000001 BFGS: 9872 18:13:33 -304.233673 0.000000 BFGS: 9873 18:13:33 -304.233674 0.000000 BFGS: 9874 18:13:33 -304.233674 0.000000 BFGS: 9875 18:13:33 -304.233673 0.000000 BFGS: 9876 18:13:33 -304.233675 0.000001 BFGS: 9877 18:13:34 -304.233674 0.000000 BFGS: 9878 18:13:34 -304.233673 0.000001 BFGS: 9879 18:13:34 -304.233675 0.000001 BFGS: 9880 18:13:34 -304.233674 0.000000 BFGS: 9881 18:13:34 -304.233673 0.000000 BFGS: 9882 18:13:34 -304.233674 0.000000 BFGS: 9883 18:13:34 -304.233673 0.000000 BFGS: 9884 18:13:35 -304.233674 0.000000 BFGS: 9885 18:13:35 -304.233673 0.000000 BFGS: 9886 18:13:35 -304.233677 0.000001 BFGS: 9887 18:13:35 -304.233673 0.000000 BFGS: 9888 18:13:35 -304.233673 0.000000 BFGS: 9889 18:13:36 -304.233674 0.000000 BFGS: 9890 18:13:36 -304.233673 0.000000 BFGS: 9891 18:13:36 -304.233672 0.000000 BFGS: 9892 18:13:36 -304.233674 0.000000 BFGS: 9893 18:13:37 -304.233675 0.000000 BFGS: 9894 18:13:37 -304.233674 0.000001 BFGS: 9895 18:13:37 -304.233674 0.000001 BFGS: 9896 18:13:37 -304.233673 0.000000 BFGS: 9897 18:13:37 -304.233674 0.000000 BFGS: 9898 18:13:37 -304.233673 0.000000 BFGS: 9899 18:13:38 -304.233674 0.000001 BFGS: 9900 18:13:38 -304.233674 0.000000 BFGS: 9901 18:13:38 -304.233673 0.000001 BFGS: 9902 18:13:38 -304.233674 0.000000 BFGS: 9903 18:13:38 -304.233674 0.000000 BFGS: 9904 18:13:38 -304.233672 0.000000 BFGS: 9905 18:13:38 -304.233676 0.000001 BFGS: 9906 18:13:39 -304.233673 0.000000 BFGS: 9907 18:13:39 -304.233675 0.000001 BFGS: 9908 18:13:39 -304.233674 0.000001 BFGS: 9909 18:13:39 -304.233673 0.000000 BFGS: 9910 18:13:39 -304.233675 0.000000 BFGS: 9911 18:13:39 -304.233671 0.000000 BFGS: 9912 18:13:39 -304.233674 0.000000 BFGS: 9913 18:13:40 -304.233673 0.000001 BFGS: 9914 18:13:40 -304.233676 0.000001 BFGS: 9915 18:13:40 -304.233672 0.000000 BFGS: 9916 18:13:40 -304.233674 0.000001 BFGS: 9917 18:13:40 -304.233673 0.000000 BFGS: 9918 18:13:40 -304.233675 0.000000 BFGS: 9919 18:13:41 -304.233671 0.000000 BFGS: 9920 18:13:41 -304.233677 0.000001 BFGS: 9921 18:13:41 -304.233673 0.000000 BFGS: 9922 18:13:41 -304.233672 0.000000 BFGS: 9923 18:13:41 -304.233673 0.000000 BFGS: 9924 18:13:41 -304.233674 0.000000 BFGS: 9925 18:13:41 -304.233675 0.000000 BFGS: 9926 18:13:42 -304.233673 0.000000 BFGS: 9927 18:13:42 -304.233674 0.000000 BFGS: 9928 18:13:42 -304.233674 0.000000 BFGS: 9929 18:13:42 -304.233672 0.000000 BFGS: 9930 18:13:42 -304.233674 0.000000 BFGS: 9931 18:13:42 -304.233674 0.000000 BFGS: 9932 18:13:42 -304.233672 0.000000 BFGS: 9933 18:13:43 -304.233673 0.000000 BFGS: 9934 18:13:43 -304.233675 0.000000 BFGS: 9935 18:13:43 -304.233672 0.000000 BFGS: 9936 18:13:43 -304.233673 0.000000 BFGS: 9937 18:13:43 -304.233675 0.000001 BFGS: 9938 18:13:44 -304.233674 0.000001 BFGS: 9939 18:13:44 -304.233674 0.000000 BFGS: 9940 18:13:44 -304.233673 0.000000 BFGS: 9941 18:13:44 -304.233673 0.000001 BFGS: 9942 18:13:44 -304.233675 0.000001 BFGS: 9943 18:13:44 -304.233674 0.000000 BFGS: 9944 18:13:45 -304.233673 0.000000 BFGS: 9945 18:13:45 -304.233673 0.000000 BFGS: 9946 18:13:45 -304.233677 0.000001 BFGS: 9947 18:13:45 -304.233673 0.000001 BFGS: 9948 18:13:45 -304.233673 0.000001 BFGS: 9949 18:13:45 -304.233673 0.000001 BFGS: 9950 18:13:46 -304.233674 0.000000 BFGS: 9951 18:13:46 -304.233675 0.000000 BFGS: 9952 18:13:46 -304.233672 0.000000 BFGS: 9953 18:13:46 -304.233675 0.000000 BFGS: 9954 18:13:46 -304.233674 0.000000 BFGS: 9955 18:13:46 -304.233673 0.000000 BFGS: 9956 18:13:46 -304.233672 0.000001 BFGS: 9957 18:13:47 -304.233673 0.000001 BFGS: 9958 18:13:47 -304.233674 0.000000 BFGS: 9959 18:13:47 -304.233675 0.000001 BFGS: 9960 18:13:47 -304.233672 0.000000 BFGS: 9961 18:13:47 -304.233674 0.000000 BFGS: 9962 18:13:48 -304.233674 0.000000 BFGS: 9963 18:13:48 -304.233674 0.000001 BFGS: 9964 18:13:48 -304.233674 0.000000 BFGS: 9965 18:13:48 -304.233674 0.000000 BFGS: 9966 18:13:48 -304.233672 0.000000 BFGS: 9967 18:13:48 -304.233675 0.000001 BFGS: 9968 18:13:49 -304.233675 0.000001 BFGS: 9969 18:13:49 -304.233673 0.000001 BFGS: 9970 18:13:49 -304.233674 0.000001 BFGS: 9971 18:13:49 -304.233675 0.000001 BFGS: 9972 18:13:49 -304.233675 0.000001 BFGS: 9973 18:13:49 -304.233671 0.000000 BFGS: 9974 18:13:50 -304.233675 0.000000 BFGS: 9975 18:13:50 -304.233673 0.000000 BFGS: 9976 18:13:50 -304.233674 0.000000 BFGS: 9977 18:13:50 -304.233675 0.000001 BFGS: 9978 18:13:50 -304.233672 0.000000 BFGS: 9979 18:13:50 -304.233673 0.000001 BFGS: 9980 18:13:51 -304.233674 0.000000 BFGS: 9981 18:13:51 -304.233675 0.000001 BFGS: 9982 18:13:51 -304.233673 0.000000 BFGS: 9983 18:13:51 -304.233673 0.000000 BFGS: 9984 18:13:51 -304.233674 0.000000 BFGS: 9985 18:13:51 -304.233673 0.000001 BFGS: 9986 18:13:52 -304.233676 0.000001 BFGS: 9987 18:13:52 -304.233672 0.000000 BFGS: 9988 18:13:52 -304.233674 0.000001 BFGS: 9989 18:13:52 -304.233673 0.000000 BFGS: 9990 18:13:52 -304.233673 0.000000 BFGS: 9991 18:13:53 -304.233673 0.000000 BFGS: 9992 18:13:53 -304.233677 0.000001 BFGS: 9993 18:13:53 -304.233672 0.000001 BFGS: 9994 18:13:53 -304.233674 0.000001 BFGS: 9995 18:13:53 -304.233673 0.000000 BFGS: 9996 18:13:53 -304.233673 0.000000 BFGS: 9997 18:13:54 -304.233675 0.000001 BFGS: 9998 18:13:54 -304.233672 0.000000 BFGS: 9999 18:13:54 -304.233674 0.000000 BFGS: 10000 18:13:54 -304.233675 0.000001 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 18:14:17 -302.178810 4.480873 BFGS: 1 18:14:17 -303.382638 2.994676 BFGS: 2 18:14:18 -304.230392 1.608789 BFGS: 3 18:14:18 -304.789521 1.423529 BFGS: 4 18:14:18 -305.118358 1.365393 BFGS: 5 18:14:18 -305.368530 1.320775 BFGS: 6 18:14:18 -305.599347 1.241940 BFGS: 7 18:14:18 -305.804750 1.175157 BFGS: 8 18:14:19 -305.979906 1.110479 BFGS: 9 18:14:19 -306.126437 1.045793 BFGS: 10 18:14:19 -306.250502 0.982045 BFGS: 11 18:14:19 -306.358780 0.919654 BFGS: 12 18:14:19 -306.457936 0.858752 BFGS: 13 18:14:19 -306.551961 0.799060 BFGS: 14 18:14:19 -306.643005 0.741376 BFGS: 15 18:14:20 -306.731890 0.763216 BFGS: 16 18:14:20 -306.818961 0.801417 BFGS: 17 18:14:20 -306.904062 0.810787 BFGS: 18 18:14:20 -306.986336 0.792634 BFGS: 19 18:14:20 -307.064843 0.748090 BFGS: 20 18:14:20 -307.138559 0.677845 BFGS: 21 18:14:20 -307.206514 0.582038 BFGS: 22 18:14:21 -307.267449 0.456488 BFGS: 23 18:14:21 -307.318766 0.301894 BFGS: 24 18:14:21 -307.359610 0.260550 BFGS: 25 18:14:21 -307.377571 0.258276 BFGS: 26 18:14:21 -307.389507 0.235375 BFGS: 27 18:14:21 -307.392293 0.200577 BFGS: 28 18:14:22 -307.393739 0.175975 BFGS: 29 18:14:22 -307.399264 0.160893 BFGS: 30 18:14:22 -307.410688 0.155902 BFGS: 31 18:14:22 -307.424648 0.155673 BFGS: 32 18:14:22 -307.435520 0.149972 BFGS: 33 18:14:23 -307.441688 0.131462 BFGS: 34 18:14:23 -307.442037 0.116264 BFGS: 35 18:14:23 -307.437999 0.118486 BFGS: 36 18:14:23 -307.434465 0.095083 BFGS: 37 18:14:23 -307.434043 0.081746 BFGS: 38 18:14:23 -307.437867 0.062483 BFGS: 39 18:14:24 -307.443992 0.059360 BFGS: 40 18:14:24 -307.448606 0.048950 BFGS: 41 18:14:24 -307.450264 0.042079 BFGS: 42 18:14:24 -307.449510 0.034851 BFGS: 43 18:14:24 -307.447389 0.030540 BFGS: 44 18:14:24 -307.445030 0.031660 BFGS: 45 18:14:25 -307.444419 0.032338 BFGS: 46 18:14:25 -307.445285 0.027721 BFGS: 47 18:14:25 -307.446774 0.026059 BFGS: 48 18:14:25 -307.449138 0.025808 BFGS: 49 18:14:25 -307.450883 0.023739 BFGS: 50 18:14:25 -307.451777 0.029271 BFGS: 51 18:14:25 -307.451304 0.031602 BFGS: 52 18:14:26 -307.451118 0.029241 BFGS: 53 18:14:26 -307.450321 0.023146 BFGS: 54 18:14:26 -307.450137 0.018476 BFGS: 55 18:14:26 -307.450701 0.019027 BFGS: 56 18:14:26 -307.451791 0.018927 BFGS: 57 18:14:26 -307.452917 0.020284 BFGS: 58 18:14:27 -307.453955 0.020604 BFGS: 59 18:14:27 -307.454634 0.024619 BFGS: 60 18:14:27 -307.454718 0.024828 BFGS: 61 18:14:27 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9869 18:36:31 -307.454187 0.000001 BFGS: 9870 18:36:31 -307.454185 0.000001 BFGS: 9871 18:36:31 -307.454185 0.000000 BFGS: 9872 18:36:31 -307.454187 0.000001 BFGS: 9873 18:36:31 -307.454185 0.000001 BFGS: 9874 18:36:31 -307.454186 0.000001 BFGS: 9875 18:36:32 -307.454185 0.000001 BFGS: 9876 18:36:32 -307.454187 0.000001 BFGS: 9877 18:36:32 -307.454183 0.000001 BFGS: 9878 18:36:32 -307.454188 0.000001 BFGS: 9879 18:36:32 -307.454184 0.000001 BFGS: 9880 18:36:32 -307.454186 0.000001 BFGS: 9881 18:36:32 -307.454186 0.000001 BFGS: 9882 18:36:32 -307.454186 0.000001 BFGS: 9883 18:36:33 -307.454183 0.000001 BFGS: 9884 18:36:33 -307.454190 0.000001 BFGS: 9885 18:36:33 -307.454183 0.000000 BFGS: 9886 18:36:33 -307.454188 0.000001 BFGS: 9887 18:36:33 -307.454184 0.000001 BFGS: 9888 18:36:33 -307.454187 0.000001 BFGS: 9889 18:36:33 -307.454183 0.000001 BFGS: 9890 18:36:34 -307.454189 0.000001 BFGS: 9891 18:36:34 -307.454184 0.000000 BFGS: 9892 18:36:34 -307.454187 0.000001 BFGS: 9893 18:36:34 -307.454183 0.000001 BFGS: 9894 18:36:34 -307.454190 0.000001 BFGS: 9895 18:36:34 -307.454181 0.000001 BFGS: 9896 18:36:34 -307.454188 0.000001 BFGS: 9897 18:36:34 -307.454184 0.000001 BFGS: 9898 18:36:35 -307.454188 0.000001 BFGS: 9899 18:36:35 -307.454183 0.000001 BFGS: 9900 18:36:35 -307.454190 0.000001 BFGS: 9901 18:36:35 -307.454183 0.000001 BFGS: 9902 18:36:35 -307.454186 0.000001 BFGS: 9903 18:36:35 -307.454184 0.000001 BFGS: 9904 18:36:35 -307.454188 0.000001 BFGS: 9905 18:36:35 -307.454184 0.000001 BFGS: 9906 18:36:36 -307.454187 0.000001 BFGS: 9907 18:36:36 -307.454184 0.000001 BFGS: 9908 18:36:36 -307.454187 0.000001 BFGS: 9909 18:36:36 -307.454184 0.000001 BFGS: 9910 18:36:36 -307.454188 0.000001 BFGS: 9911 18:36:36 -307.454182 0.000001 BFGS: 9912 18:36:36 -307.454190 0.000001 BFGS: 9913 18:36:36 -307.454183 0.000001 BFGS: 9914 18:36:37 -307.454187 0.000001 BFGS: 9915 18:36:37 -307.454184 0.000001 BFGS: 9916 18:36:37 -307.454188 0.000001 BFGS: 9917 18:36:37 -307.454183 0.000001 BFGS: 9918 18:36:37 -307.454189 0.000001 BFGS: 9919 18:36:37 -307.454184 0.000000 BFGS: 9920 18:36:37 -307.454187 0.000001 BFGS: 9921 18:36:38 -307.454182 0.000001 BFGS: 9922 18:36:38 -307.454189 0.000001 BFGS: 9923 18:36:38 -307.454183 0.000001 BFGS: 9924 18:36:38 -307.454187 0.000001 BFGS: 9925 18:36:38 -307.454183 0.000001 BFGS: 9926 18:36:38 -307.454189 0.000001 BFGS: 9927 18:36:38 -307.454183 0.000001 BFGS: 9928 18:36:38 -307.454189 0.000001 BFGS: 9929 18:36:38 -307.454183 0.000001 BFGS: 9930 18:36:39 -307.454187 0.000001 BFGS: 9931 18:36:39 -307.454185 0.000001 BFGS: 9932 18:36:39 -307.454187 0.000001 BFGS: 9933 18:36:39 -307.454183 0.000001 BFGS: 9934 18:36:39 -307.454189 0.000001 BFGS: 9935 18:36:39 -307.454185 0.000001 BFGS: 9936 18:36:39 -307.454186 0.000001 BFGS: 9937 18:36:39 -307.454186 0.000000 BFGS: 9938 18:36:40 -307.454185 0.000001 BFGS: 9939 18:36:40 -307.454186 0.000001 BFGS: 9940 18:36:40 -307.454186 0.000001 BFGS: 9941 18:36:40 -307.454183 0.000001 BFGS: 9942 18:36:40 -307.454189 0.000001 BFGS: 9943 18:36:40 -307.454182 0.000001 BFGS: 9944 18:36:40 -307.454188 0.000001 BFGS: 9945 18:36:40 -307.454185 0.000001 BFGS: 9946 18:36:41 -307.454186 0.000001 BFGS: 9947 18:36:41 -307.454183 0.000001 BFGS: 9948 18:36:41 -307.454187 0.000001 BFGS: 9949 18:36:41 -307.454185 0.000001 BFGS: 9950 18:36:41 -307.454186 0.000001 BFGS: 9951 18:36:41 -307.454185 0.000001 BFGS: 9952 18:36:41 -307.454186 0.000001 BFGS: 9953 18:36:41 -307.454185 0.000001 BFGS: 9954 18:36:42 -307.454185 0.000001 BFGS: 9955 18:36:42 -307.454186 0.000001 BFGS: 9956 18:36:42 -307.454185 0.000000 BFGS: 9957 18:36:42 -307.454184 0.000001 BFGS: 9958 18:36:42 -307.454187 0.000001 BFGS: 9959 18:36:42 -307.454185 0.000000 BFGS: 9960 18:36:42 -307.454185 0.000001 BFGS: 9961 18:36:42 -307.454185 0.000001 BFGS: 9962 18:36:43 -307.454187 0.000001 BFGS: 9963 18:36:43 -307.454184 0.000001 BFGS: 9964 18:36:43 -307.454186 0.000001 BFGS: 9965 18:36:43 -307.454186 0.000001 BFGS: 9966 18:36:43 -307.454186 0.000000 BFGS: 9967 18:36:43 -307.454185 0.000001 BFGS: 9968 18:36:43 -307.454187 0.000001 BFGS: 9969 18:36:44 -307.454183 0.000001 BFGS: 9970 18:36:44 -307.454188 0.000001 BFGS: 9971 18:36:44 -307.454184 0.000001 BFGS: 9972 18:36:44 -307.454186 0.000001 BFGS: 9973 18:36:44 -307.454187 0.000001 BFGS: 9974 18:36:44 -307.454185 0.000001 BFGS: 9975 18:36:44 -307.454185 0.000001 BFGS: 9976 18:36:44 -307.454186 0.000001 BFGS: 9977 18:36:45 -307.454185 0.000000 BFGS: 9978 18:36:45 -307.454185 0.000000 BFGS: 9979 18:36:45 -307.454187 0.000001 BFGS: 9980 18:36:45 -307.454185 0.000000 BFGS: 9981 18:36:45 -307.454186 0.000000 BFGS: 9982 18:36:45 -307.454185 0.000001 BFGS: 9983 18:36:45 -307.454186 0.000001 BFGS: 9984 18:36:45 -307.454183 0.000001 BFGS: 9985 18:36:46 -307.454189 0.000001 BFGS: 9986 18:36:46 -307.454184 0.000001 BFGS: 9987 18:36:46 -307.454186 0.000001 BFGS: 9988 18:36:46 -307.454185 0.000001 BFGS: 9989 18:36:46 -307.454185 0.000000 BFGS: 9990 18:36:46 -307.454185 0.000000 BFGS: 9991 18:36:46 -307.454187 0.000001 BFGS: 9992 18:36:46 -307.454186 0.000001 BFGS: 9993 18:36:47 -307.454185 0.000000 BFGS: 9994 18:36:47 -307.454187 0.000001 BFGS: 9995 18:36:47 -307.454188 0.000001 BFGS: 9996 18:36:47 -307.454185 0.000001 BFGS: 9997 18:36:47 -307.454186 0.000000 BFGS: 9998 18:36:47 -307.454185 0.000000 BFGS: 9999 18:36:47 -307.454185 0.000001 BFGS: 10000 18:36:47 -307.454185 0.000001 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 18:37:05 -287.578462 7.590336 BFGS: 1 18:37:05 -289.735985 5.370506 BFGS: 2 18:37:05 -291.352853 3.402961 BFGS: 3 18:37:05 -292.549914 2.140910 BFGS: 4 18:37:06 -293.269111 1.474807 BFGS: 5 18:37:06 -293.697532 1.290022 BFGS: 6 18:37:06 -293.960455 1.114170 BFGS: 7 18:37:06 -294.151859 1.124536 BFGS: 8 18:37:06 -294.326849 0.937675 BFGS: 9 18:37:06 -294.485840 0.614898 BFGS: 10 18:37:06 -294.565872 0.571573 BFGS: 11 18:37:06 -294.617876 0.491913 BFGS: 12 18:37:07 -294.675270 0.485503 BFGS: 13 18:37:07 -294.732146 0.430650 BFGS: 14 18:37:07 -294.783135 0.452629 BFGS: 15 18:37:07 -294.831811 0.444503 BFGS: 16 18:37:07 -294.877798 0.477038 BFGS: 17 18:37:07 -294.922112 0.488231 BFGS: 18 18:37:07 -294.964547 0.473670 BFGS: 19 18:37:07 -295.005907 0.441179 BFGS: 20 18:37:08 -295.046589 0.442059 BFGS: 21 18:37:08 -295.086138 0.452455 BFGS: 22 18:37:08 -295.125487 0.450584 BFGS: 23 18:37:08 -295.164830 0.437244 BFGS: 24 18:37:08 -295.204452 0.417296 BFGS: 25 18:37:08 -295.244391 0.393949 BFGS: 26 18:37:08 -295.284704 0.417051 BFGS: 27 18:37:08 -295.325434 0.432010 BFGS: 28 18:37:09 -295.366476 0.430856 BFGS: 29 18:37:09 -295.407512 0.406256 BFGS: 30 18:37:09 -295.447892 0.344387 BFGS: 31 18:37:09 -295.484099 0.346297 BFGS: 32 18:37:09 -295.503994 0.330722 BFGS: 33 18:37:09 -295.530816 0.268366 BFGS: 34 18:37:09 -295.547249 0.250823 BFGS: 35 18:37:09 -295.565087 0.225930 BFGS: 36 18:37:10 -295.584576 0.274541 BFGS: 37 18:37:10 -295.608670 0.329420 BFGS: 38 18:37:10 -295.630805 0.318255 BFGS: 39 18:37:10 -295.653215 0.260061 BFGS: 40 18:37:10 -295.673604 0.204542 BFGS: 41 18:37:10 -295.691306 0.197627 BFGS: 42 18:37:10 -295.703133 0.196161 BFGS: 43 18:37:10 -295.719213 0.185371 BFGS: 44 18:37:10 -295.734977 0.207878 BFGS: 45 18:37:11 -295.754311 0.244899 BFGS: 46 18:37:11 -295.774009 0.265783 BFGS: 47 18:37:11 -295.792804 0.270375 BFGS: 48 18:37:11 -295.811593 0.269287 BFGS: 49 18:37:11 -295.830705 0.257781 BFGS: 50 18:37:11 -295.848677 0.244311 BFGS: 51 18:37:11 -295.865490 0.233214 BFGS: 52 18:37:11 -295.882568 0.229362 BFGS: 53 18:37:12 -295.899394 0.229063 BFGS: 54 18:37:12 -295.916024 0.226475 BFGS: 55 18:37:12 -295.932516 0.221811 BFGS: 56 18:37:12 -295.948677 0.216051 BFGS: 57 18:37:12 -295.964714 0.209429 BFGS: 58 18:37:12 -295.980612 0.208235 BFGS: 59 18:37:12 -295.996344 0.216257 BFGS: 60 18:37:12 -296.012160 0.222879 BFGS: 61 18:37:13 -296.027789 0.229568 BFGS: 62 18:37:13 -296.043497 0.235051 BFGS: 63 18:37:13 -296.059089 0.240995 BFGS: 64 18:37:13 -296.074757 0.245729 BFGS: 65 18:37:13 -296.090521 0.250820 BFGS: 66 18:37:13 -296.106077 0.255870 BFGS: 67 18:37:13 -296.121851 0.260733 BFGS: 68 18:37:13 -296.137707 0.265862 BFGS: 69 18:37:14 -296.153641 0.271665 BFGS: 70 18:37:14 -296.169584 0.278274 BFGS: 71 18:37:14 -296.185577 0.284887 BFGS: 72 18:37:14 -296.201901 0.291419 BFGS: 73 18:37:14 -296.219133 0.298079 BFGS: 74 18:37:14 -296.237125 0.302941 BFGS: 75 18:37:14 -296.255079 0.310109 BFGS: 76 18:37:14 -296.273092 0.314278 BFGS: 77 18:37:15 -296.292569 0.320004 BFGS: 78 18:37:15 -296.312382 0.326920 BFGS: 79 18:37:15 -296.332045 0.331375 BFGS: 80 18:37:15 -296.352211 0.335400 BFGS: 81 18:37:15 -296.372947 0.339229 BFGS: 82 18:37:15 -296.394280 0.342767 BFGS: 83 18:37:15 -296.416430 0.346090 BFGS: 84 18:37:16 -296.439136 0.349184 BFGS: 85 18:37:16 -296.462843 0.352047 BFGS: 86 18:37:16 -296.487141 0.355192 BFGS: 87 18:37:16 -296.512595 0.356958 BFGS: 88 18:37:16 -296.538766 0.358198 BFGS: 89 18:37:16 -296.564711 0.359061 BFGS: 90 18:37:16 -296.589844 0.361302 BFGS: 91 18:37:16 -296.622303 0.366202 BFGS: 92 18:37:17 -296.653594 0.370830 BFGS: 93 18:37:17 -296.685283 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9778 18:57:36 -305.377478 0.000002 BFGS: 9779 18:57:36 -305.377479 0.000002 BFGS: 9780 18:57:36 -305.377447 0.001814 BFGS: 9781 18:57:37 -305.377479 0.000004 BFGS: 9782 18:57:37 -305.377482 0.000002 BFGS: 9783 18:57:37 -305.377478 0.000002 BFGS: 9784 18:57:37 -305.377478 0.000001 BFGS: 9785 18:57:37 -305.377477 0.000001 BFGS: 9786 18:57:37 -305.377478 0.000001 BFGS: 9787 18:57:37 -305.377477 0.000001 BFGS: 9788 18:57:37 -305.377480 0.000001 BFGS: 9789 18:57:38 -305.377477 0.000001 BFGS: 9790 18:57:38 -305.377480 0.000001 BFGS: 9791 18:57:38 -305.377480 0.000001 BFGS: 9792 18:57:38 -305.377478 0.000001 BFGS: 9793 18:57:38 -305.377478 0.000001 BFGS: 9794 18:57:38 -305.377480 0.000000 BFGS: 9795 18:57:38 -305.377479 0.000000 BFGS: 9796 18:57:38 -305.377476 0.000001 BFGS: 9797 18:57:39 -305.377475 0.000001 BFGS: 9798 18:57:39 -305.377478 0.000000 BFGS: 9799 18:57:39 -305.377478 0.000001 BFGS: 9800 18:57:39 -305.377477 0.000000 BFGS: 9801 18:57:39 -305.377477 0.000001 BFGS: 9802 18:57:39 -305.377477 0.000000 BFGS: 9803 18:57:39 -305.377478 0.000001 BFGS: 9804 18:57:39 -305.377477 0.000000 BFGS: 9805 18:57:40 -305.377479 0.000001 BFGS: 9806 18:57:40 -305.377477 0.000000 BFGS: 9807 18:57:40 -305.377478 0.000001 BFGS: 9808 18:57:40 -305.377477 0.000000 BFGS: 9809 18:57:40 -305.377479 0.000001 BFGS: 9810 18:57:40 -305.377449 0.001814 BFGS: 9811 18:57:40 -305.377478 0.000004 BFGS: 9812 18:57:40 -305.377478 0.000003 BFGS: 9813 18:57:40 -305.377483 0.000001 BFGS: 9814 18:57:41 -305.377481 0.000001 BFGS: 9815 18:57:41 -305.377481 0.000001 BFGS: 9816 18:57:41 -305.377452 0.001814 BFGS: 9817 18:57:41 -305.377478 0.000007 BFGS: 9818 18:57:41 -305.377479 0.000004 BFGS: 9819 18:57:41 -305.377475 0.000002 BFGS: 9820 18:57:41 -305.377479 0.000001 BFGS: 9821 18:57:41 -305.377479 0.000001 BFGS: 9822 18:57:42 -305.377480 0.000001 BFGS: 9823 18:57:42 -305.377478 0.000001 BFGS: 9824 18:57:42 -305.377478 0.000001 BFGS: 9825 18:57:42 -305.377476 0.000000 BFGS: 9826 18:57:42 -305.377478 0.000001 BFGS: 9827 18:57:42 -305.377448 0.001814 BFGS: 9828 18:57:42 -305.377482 0.000008 BFGS: 9829 18:57:42 -305.377481 0.000003 BFGS: 9830 18:57:43 -305.377478 0.000001 BFGS: 9831 18:57:43 -305.377479 0.000001 BFGS: 9832 18:57:43 -305.377480 0.000001 BFGS: 9833 18:57:43 -305.377480 0.000000 BFGS: 9834 18:57:43 -305.377482 0.000001 BFGS: 9835 18:57:43 -305.377478 0.000000 BFGS: 9836 18:57:43 -305.377478 0.000001 BFGS: 9837 18:57:43 -305.377478 0.000000 BFGS: 9838 18:57:44 -305.377479 0.000000 BFGS: 9839 18:57:44 -305.377479 0.000001 BFGS: 9840 18:57:44 -305.377477 0.000000 BFGS: 9841 18:57:44 -305.377478 0.000000 BFGS: 9842 18:57:44 -305.377451 0.001813 BFGS: 9843 18:57:44 -305.377481 0.000005 BFGS: 9844 18:57:44 -305.377480 0.000003 BFGS: 9845 18:57:44 -305.377481 0.000001 BFGS: 9846 18:57:45 -305.377480 0.000001 BFGS: 9847 18:57:45 -305.377483 0.000000 BFGS: 9848 18:57:45 -305.377479 0.000001 BFGS: 9849 18:57:45 -305.377478 0.000001 BFGS: 9850 18:57:45 -305.377477 0.000001 BFGS: 9851 18:57:45 -305.377479 0.000001 BFGS: 9852 18:57:45 -305.377477 0.000000 BFGS: 9853 18:57:45 -305.377477 0.000000 BFGS: 9854 18:57:46 -305.377477 0.000000 BFGS: 9855 18:57:46 -305.377448 0.001814 BFGS: 9856 18:57:46 -305.377483 0.000009 BFGS: 9857 18:57:46 -305.377452 0.001813 BFGS: 9858 18:57:46 -305.377452 0.001813 BFGS: 9859 18:57:46 -305.377474 0.000011 BFGS: 9860 18:57:46 -305.377481 0.000007 BFGS: 9861 18:57:46 -305.377477 0.000002 BFGS: 9862 18:57:47 -305.377477 0.000001 BFGS: 9863 18:57:47 -305.377481 0.000001 BFGS: 9864 18:57:47 -305.377478 0.000001 BFGS: 9865 18:57:47 -305.377478 0.000001 BFGS: 9866 18:57:47 -305.377477 0.000000 BFGS: 9867 18:57:47 -305.377479 0.000001 BFGS: 9868 18:57:47 -305.377450 0.001814 BFGS: 9869 18:57:47 -305.377477 0.000007 BFGS: 9870 18:57:48 -305.377477 0.000004 BFGS: 9871 18:57:48 -305.377483 0.000001 BFGS: 9872 18:57:48 -305.377478 0.000001 BFGS: 9873 18:57:48 -305.377451 0.001814 BFGS: 9874 18:57:48 -305.377478 0.000007 BFGS: 9875 18:57:48 -305.377481 0.000004 BFGS: 9876 18:57:48 -305.377476 0.000001 BFGS: 9877 18:57:48 -305.377478 0.000001 BFGS: 9878 18:57:49 -305.377479 0.000001 BFGS: 9879 18:57:49 -305.377479 0.000000 BFGS: 9880 18:57:49 -305.377479 0.000000 BFGS: 9881 18:57:49 -305.377478 0.000001 BFGS: 9882 18:57:49 -305.377477 0.000000 BFGS: 9883 18:57:49 -305.377478 0.000000 BFGS: 9884 18:57:49 -305.377447 0.001814 BFGS: 9885 18:57:49 -305.377481 0.000010 BFGS: 9886 18:57:50 -305.377480 0.000005 BFGS: 9887 18:57:50 -305.377477 0.000001 BFGS: 9888 18:57:50 -305.377479 0.000001 BFGS: 9889 18:57:50 -305.377451 0.001813 BFGS: 9890 18:57:50 -305.377475 0.000008 BFGS: 9891 18:57:50 -305.377478 0.000004 BFGS: 9892 18:57:50 -305.377479 0.000002 BFGS: 9893 18:57:50 -305.377479 0.000001 BFGS: 9894 18:57:50 -305.377480 0.000001 BFGS: 9895 18:57:51 -305.377480 0.000001 BFGS: 9896 18:57:51 -305.377479 0.000001 BFGS: 9897 18:57:51 -305.377480 0.000000 BFGS: 9898 18:57:51 -305.377477 0.000000 BFGS: 9899 18:57:51 -305.377480 0.000001 BFGS: 9900 18:57:51 -305.377479 0.000000 BFGS: 9901 18:57:51 -305.377480 0.000001 BFGS: 9902 18:57:51 -305.377477 0.000000 BFGS: 9903 18:57:51 -305.377479 0.000000 BFGS: 9904 18:57:52 -305.377479 0.000000 BFGS: 9905 18:57:52 -305.377477 0.000000 BFGS: 9906 18:57:52 -305.377479 0.000000 BFGS: 9907 18:57:52 -305.377478 0.000001 BFGS: 9908 18:57:52 -305.377478 0.000000 BFGS: 9909 18:57:52 -305.377452 0.001814 BFGS: 9910 18:57:52 -305.377480 0.000006 BFGS: 9911 18:57:52 -305.377481 0.000003 BFGS: 9912 18:57:52 -305.377482 0.000001 BFGS: 9913 18:57:53 -305.377480 0.000001 BFGS: 9914 18:57:53 -305.377481 0.000001 BFGS: 9915 18:57:53 -305.377452 0.001814 BFGS: 9916 18:57:53 -305.377476 0.000009 BFGS: 9917 18:57:53 -305.377480 0.000005 BFGS: 9918 18:57:53 -305.377480 0.000001 BFGS: 9919 18:57:53 -305.377478 0.000001 BFGS: 9920 18:57:53 -305.377481 0.000001 BFGS: 9921 18:57:54 -305.377451 0.001814 BFGS: 9922 18:57:54 -305.377475 0.000010 BFGS: 9923 18:57:54 -305.377481 0.000005 BFGS: 9924 18:57:54 -305.377451 0.001814 BFGS: 9925 18:57:54 -305.377480 0.000003 BFGS: 9926 18:57:54 -305.377475 0.000003 BFGS: 9927 18:57:54 -305.377453 0.001813 BFGS: 9928 18:57:54 -305.377479 0.000002 BFGS: 9929 18:57:55 -305.377481 0.000002 BFGS: 9930 18:57:55 -305.377481 0.000001 BFGS: 9931 18:57:55 -305.377477 0.000001 BFGS: 9932 18:57:55 -305.377478 0.000001 BFGS: 9933 18:57:55 -305.377479 0.000001 BFGS: 9934 18:57:55 -305.377480 0.000001 BFGS: 9935 18:57:55 -305.377478 0.000001 BFGS: 9936 18:57:55 -305.377480 0.000000 BFGS: 9937 18:57:56 -305.377480 0.000001 BFGS: 9938 18:57:56 -305.377478 0.000001 BFGS: 9939 18:57:56 -305.377478 0.000001 BFGS: 9940 18:57:56 -305.377480 0.000000 BFGS: 9941 18:57:56 -305.377477 0.000000 BFGS: 9942 18:57:56 -305.377479 0.000001 BFGS: 9943 18:57:56 -305.377476 0.000000 BFGS: 9944 18:57:57 -305.377479 0.000000 BFGS: 9945 18:57:57 -305.377479 0.000000 BFGS: 9946 18:57:57 -305.377478 0.000000 BFGS: 9947 18:57:57 -305.377479 0.000001 BFGS: 9948 18:57:57 -305.377477 0.000000 BFGS: 9949 18:57:57 -305.377479 0.000000 BFGS: 9950 18:57:57 -305.377478 0.000000 BFGS: 9951 18:57:57 -305.377478 0.000000 BFGS: 9952 18:57:58 -305.377479 0.000000 BFGS: 9953 18:57:58 -305.377480 0.000001 BFGS: 9954 18:57:58 -305.377480 0.000000 BFGS: 9955 18:57:58 -305.377479 0.000001 BFGS: 9956 18:57:58 -305.377479 0.000000 BFGS: 9957 18:57:58 -305.377480 0.000000 BFGS: 9958 18:57:58 -305.377481 0.000001 BFGS: 9959 18:57:58 -305.377478 0.000000 BFGS: 9960 18:57:59 -305.377479 0.000000 BFGS: 9961 18:57:59 -305.377480 0.000001 BFGS: 9962 18:57:59 -305.377480 0.000001 BFGS: 9963 18:57:59 -305.377479 0.000000 BFGS: 9964 18:57:59 -305.377480 0.000000 BFGS: 9965 18:57:59 -305.377450 0.001814 BFGS: 9966 18:57:59 -305.377478 0.000002 BFGS: 9967 18:57:59 -305.377480 0.000002 BFGS: 9968 18:58:00 -305.377479 0.000002 BFGS: 9969 18:58:00 -305.377479 0.000001 BFGS: 9970 18:58:00 -305.377480 0.000001 BFGS: 9971 18:58:00 -305.377477 0.000001 BFGS: 9972 18:58:00 -305.377478 0.000001 BFGS: 9973 18:58:00 -305.377477 0.000000 BFGS: 9974 18:58:00 -305.377478 0.000001 BFGS: 9975 18:58:00 -305.377479 0.000000 BFGS: 9976 18:58:01 -305.377477 0.000000 BFGS: 9977 18:58:01 -305.377450 0.001814 BFGS: 9978 18:58:01 -305.377479 0.000011 BFGS: 9979 18:58:01 -305.377479 0.000004 BFGS: 9980 18:58:01 -305.377475 0.000001 BFGS: 9981 18:58:01 -305.377475 0.000001 BFGS: 9982 18:58:01 -305.377477 0.000001 BFGS: 9983 18:58:02 -305.377478 0.000001 BFGS: 9984 18:58:02 -305.377478 0.000000 BFGS: 9985 18:58:02 -305.377479 0.000001 BFGS: 9986 18:58:02 -305.377476 0.000001 BFGS: 9987 18:58:02 -305.377477 0.000001 BFGS: 9988 18:58:02 -305.377479 0.000001 BFGS: 9989 18:58:02 -305.377478 0.000001 BFGS: 9990 18:58:02 -305.377479 0.000001 BFGS: 9991 18:58:03 -305.377477 0.000001 BFGS: 9992 18:58:03 -305.377479 0.000001 BFGS: 9993 18:58:03 -305.377479 0.000000 BFGS: 9994 18:58:03 -305.377478 0.000000 BFGS: 9995 18:58:03 -305.377478 0.000001 BFGS: 9996 18:58:03 -305.377478 0.000000 BFGS: 9997 18:58:03 -305.377480 0.000001 BFGS: 9998 18:58:03 -305.377477 0.000001 BFGS: 9999 18:58:04 -305.377480 0.000001 BFGS: 10000 18:58:04 -305.377476 0.000001 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