element(s): ['Ti'] AFLOW prototype label: A_cF4_225_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.2228'] model name: Sim_LAMMPS_Buckingham_MatsuiAkaogi_1991_TiO__SM_690504433912_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ti'] representative atom coordinates = [[0 0 0]] spacegroup = 225 cell = [[4.2228, 0, 0], [0, 4.2228, 0], [0, 0, 4.2228]] ========================================= Step Time Energy fmax BFGS: 0 15:18:33 -150.998705 32.759480 BFGS: 1 15:18:33 -149.122490 31.097581 BFGS: 2 15:18:33 -147.292664 29.491824 BFGS: 3 15:18:33 -145.507832 27.981662 BFGS: 4 15:18:33 -143.766143 26.560442 BFGS: 5 15:18:33 -142.065931 25.221757 BFGS: 6 15:18:33 -140.405851 23.960542 BFGS: 7 15:18:33 -138.784544 22.771213 BFGS: 8 15:18:33 -137.200454 21.649012 BFGS: 9 15:18:33 -135.652472 20.589474 BFGS: 10 15:18:33 -134.139106 18.385441 BFGS: 11 15:18:33 -132.659647 18.642035 BFGS: 12 15:18:33 -131.212483 16.629583 BFGS: 13 15:18:33 -129.796887 15.822219 BFGS: 14 15:18:33 -128.411680 15.057997 BFGS: 15 15:18:33 -127.055874 14.334208 BFGS: 16 15:18:33 -125.728586 13.648495 BFGS: 17 15:18:33 -124.428926 13.017538 BFGS: 18 15:18:33 -123.155946 12.398259 BFGS: 19 15:18:33 -121.908944 12.675404 BFGS: 20 15:18:33 -120.686967 11.253682 BFGS: 21 15:18:33 -119.489404 10.724696 BFGS: 22 15:18:33 -118.315734 11.009959 BFGS: 23 15:18:33 -117.164378 9.744608 BFGS: 24 15:18:34 -116.035582 9.291058 BFGS: 25 15:18:34 -114.928463 8.859762 BFGS: 26 15:18:34 -113.842306 8.449484 BFGS: 27 15:18:34 -112.776579 8.059037 BFGS: 28 15:18:34 -111.730702 7.687321 BFGS: 29 15:18:34 -110.704044 7.641098 BFGS: 30 15:18:34 -109.696182 6.995938 BFGS: 31 15:18:34 -108.706571 6.674538 BFGS: 32 15:18:34 -107.734701 6.368126 BFGS: 33 15:18:34 -106.780086 6.075909 BFGS: 34 15:18:34 -105.842230 5.349696 BFGS: 35 15:18:34 -104.920803 5.095231 BFGS: 36 15:18:34 -104.015347 4.852500 BFGS: 37 15:18:34 -103.125368 4.620910 BFGS: 38 15:18:34 -102.250545 4.399866 BFGS: 39 15:18:34 -101.390464 4.188832 BFGS: 40 15:18:34 -100.544868 3.986903 BFGS: 41 15:18:34 -99.713113 3.794461 BFGS: 42 15:18:34 -98.895057 3.610567 BFGS: 43 15:18:34 -98.090347 3.434799 BFGS: 44 15:18:34 -97.298655 3.266756 BFGS: 45 15:18:34 -96.519656 3.106063 BFGS: 46 15:18:34 -95.753067 2.952354 BFGS: 47 15:18:34 -94.998584 2.805296 BFGS: 48 15:18:34 -94.255878 2.664579 BFGS: 49 15:18:34 -93.524746 2.529883 BFGS: 50 15:18:34 -92.804864 2.400936 BFGS: 51 15:18:34 -92.096017 2.277457 BFGS: 52 15:18:34 -91.397903 2.159202 BFGS: 53 15:18:34 -90.710312 2.045921 BFGS: 54 15:18:34 -90.033156 1.937079 BFGS: 55 15:18:34 -89.365862 1.833117 BFGS: 56 15:18:34 -88.708406 1.733468 BFGS: 57 15:18:34 -88.060566 1.637941 BFGS: 58 15:18:34 -87.422137 1.546347 BFGS: 59 15:18:34 -86.792875 1.085344 BFGS: 60 15:18:34 -86.172659 1.009609 BFGS: 61 15:18:34 -85.561250 0.937049 BFGS: 62 15:18:34 -84.958468 0.867523 BFGS: 63 15:18:34 -84.364118 0.800900 BFGS: 64 15:18:34 -83.778036 0.737049 BFGS: 65 15:18:34 -83.200050 0.675850 BFGS: 66 15:18:34 -82.629987 0.617189 BFGS: 67 15:18:34 -82.067688 0.560955 BFGS: 68 15:18:34 -81.512995 0.507045 BFGS: 69 15:18:34 -80.965758 0.459254 BFGS: 70 15:18:34 -80.425824 0.409308 BFGS: 71 15:18:34 -79.893040 0.361439 BFGS: 72 15:18:34 -79.367281 0.315552 BFGS: 73 15:18:34 -78.848385 0.271571 BFGS: 74 15:18:34 -78.336239 0.229408 BFGS: 75 15:18:34 -77.830914 0.188561 BFGS: 76 15:18:34 -77.331825 0.149867 BFGS: 77 15:18:34 -76.839105 0.112765 BFGS: 78 15:18:34 -76.352824 0.279819 BFGS: 79 15:18:34 -75.872392 0.178381 BFGS: 80 15:18:34 -75.397950 0.010372 BFGS: 81 15:18:34 -75.368869 0.008395 BFGS: 82 15:18:34 -75.245587 0.000067 BFGS: 83 15:18:35 -75.244592 0.000000 BFGS: 84 15:18:35 -75.244588 0.000000 BFGS: 85 15:18:35 -75.244589 0.000000 BFGS: 86 15:18:35 -75.244589 0.000000 BFGS: 87 15:18:35 -75.244589 0.000000 BFGS: 88 15:18:35 -75.244589 0.000000 BFGS: 89 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0.000000 BFGS: 141 15:18:36 -75.244591 0.000000 BFGS: 142 15:18:36 -75.244590 0.000000 BFGS: 143 15:18:36 -75.244589 0.000000 BFGS: 144 15:18:36 -75.244589 0.000000 BFGS: 145 15:18:36 -75.244588 0.000000 BFGS: 146 15:18:36 -75.244588 0.000000 BFGS: 147 15:18:36 -75.244588 0.000000 BFGS: 148 15:18:36 -75.244588 0.000000 BFGS: 149 15:18:36 -75.244590 0.000000 BFGS: 150 15:18:36 -75.244590 0.000000 BFGS: 151 15:18:36 -75.244589 0.000000 BFGS: 152 15:18:36 -75.244589 0.000000 BFGS: 153 15:18:36 -75.244668 0.132005 BFGS: 154 15:18:36 -74.778050 0.030933 BFGS: 155 15:18:36 -74.866169 0.025159 BFGS: 156 15:18:36 -75.252579 0.000539 BFGS: 157 15:18:36 -75.244432 0.000011 BFGS: 158 15:18:36 -75.244588 0.000000 BFGS: 159 15:18:36 -75.244591 0.000000 BFGS: 160 15:18:36 -75.244590 0.000000 BFGS: 161 15:18:36 -75.244590 0.000000 BFGS: 162 15:18:36 -75.244589 0.000000 BFGS: 163 15:18:36 -75.244589 0.000000 BFGS: 164 15:18:36 -75.244588 0.000000 BFGS: 165 15:18:36 -75.244588 0.000000 BFGS: 166 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0.000000 BFGS: 192 15:18:36 -75.244588 0.000000 BFGS: 193 15:18:36 -75.244588 0.000000 BFGS: 194 15:18:36 -75.244590 0.000000 BFGS: 195 15:18:36 -75.244590 0.000000 BFGS: 196 15:18:36 -75.244589 0.000000 BFGS: 197 15:18:36 -75.244589 0.000000 BFGS: 198 15:18:36 -75.244588 0.000000 BFGS: 199 15:18:36 -75.244588 0.000000 BFGS: 200 15:18:36 -75.244588 0.000000 BFGS: 201 15:18:37 -75.244588 0.000000 BFGS: 202 15:18:37 -75.244588 0.000000 BFGS: 203 15:18:37 -75.244590 0.000000 BFGS: 204 15:18:37 -75.244589 0.000000 BFGS: 205 15:18:37 -75.244589 0.000000 BFGS: 206 15:18:37 -75.244589 0.000000 BFGS: 207 15:18:37 -75.244588 0.000000 BFGS: 208 15:18:37 -75.244588 0.000000 BFGS: 209 15:18:37 -75.244588 0.000000 BFGS: 210 15:18:37 -75.244588 0.000000 BFGS: 211 15:18:37 -75.244588 0.000000 BFGS: 212 15:18:37 -75.244589 0.000000 BFGS: 213 15:18:37 -75.244589 0.000000 BFGS: 214 15:18:37 -75.244589 0.000000 BFGS: 215 15:18:37 -75.244692 0.193837 BFGS: 216 15:18:37 -74.778050 0.030933 BFGS: 217 15:18:37 -74.841984 0.163945 BFGS: 218 15:18:37 -74.788182 0.030272 BFGS: 219 15:18:37 -74.796547 0.029723 BFGS: 220 15:18:37 -75.252827 0.000556 BFGS: 221 15:18:37 -75.244400 0.000013 BFGS: 222 15:18:37 -75.244588 0.000000 BFGS: 223 15:18:37 -75.244588 0.000000 BFGS: 224 15:18:37 -75.244591 0.000000 BFGS: 225 15:18:37 -75.244590 0.000000 BFGS: 226 15:18:37 -75.244590 0.000000 BFGS: 227 15:18:37 -75.244589 0.000000 BFGS: 228 15:18:37 -75.244589 0.000000 BFGS: 229 15:18:37 -75.244588 0.000000 BFGS: 230 15:18:37 -75.244588 0.000000 BFGS: 231 15:18:37 -75.244587 0.000000 BFGS: 232 15:18:37 -75.244588 0.000000 BFGS: 233 15:18:37 -75.244590 0.000000 BFGS: 234 15:18:37 -75.244589 0.000000 BFGS: 235 15:18:37 -75.244589 0.000000 BFGS: 236 15:18:37 -75.244589 0.000000 BFGS: 237 15:18:37 -75.244692 0.193837 BFGS: 238 15:18:37 -74.778050 0.030933 BFGS: 239 15:18:37 -74.841910 0.026752 BFGS: 240 15:18:37 -75.253182 0.000580 BFGS: 241 15:18:37 -75.244412 0.000012 BFGS: 242 15:18:37 -75.244588 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-75.244491 0.000007 BFGS: 9983 15:21:19 -75.244491 0.000007 BFGS: 9984 15:21:19 -75.244491 0.000007 BFGS: 9985 15:21:19 -75.244491 0.000007 BFGS: 9986 15:21:19 -75.244491 0.000007 BFGS: 9987 15:21:19 -75.244491 0.000007 BFGS: 9988 15:21:19 -75.244491 0.000007 BFGS: 9989 15:21:19 -75.244491 0.000007 BFGS: 9990 15:21:19 -75.244491 0.000007 BFGS: 9991 15:21:19 -75.244491 0.000007 BFGS: 9992 15:21:19 -75.244491 0.000007 BFGS: 9993 15:21:19 -75.244491 0.000007 BFGS: 9994 15:21:19 -75.244491 0.000007 BFGS: 9995 15:21:19 -75.244491 0.000007 BFGS: 9996 15:21:19 -75.244491 0.000007 BFGS: 9997 15:21:19 -75.244491 0.000007 BFGS: 9998 15:21:19 -75.244491 0.000007 BFGS: 9999 15:21:19 -75.244491 0.000007 BFGS: 10000 15:21:19 -75.244491 0.000007 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 8.868593484566115e-08 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ti', 'Ti', 'Ti', 'Ti'] basis = [[0. 0. 0. ] [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]] cellpar = Cell([[8.462820862877011, -1.0321185129095372e-30, -2.0920816465564934e-31], [-1.5178851749273202e-30, 8.462820862877011, -5.2141640045199285e-17], [-4.597978241172804e-31, -5.214164004519933e-17, 8.462820862877011]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [ 8.86859348e-08 8.86859348e-08 8.86859348e-08 -1.39335666e-23 1.79274669e-36 -8.28262616e-53] energy per atom = -18.811122716264528 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0