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 15:07:46 -150.998705 32.759480 BFGS: 1 15:07:46 -149.122490 31.097581 BFGS: 2 15:07:47 -147.292664 29.491824 BFGS: 3 15:07:47 -145.507832 27.981662 BFGS: 4 15:07:47 -143.766143 26.560442 BFGS: 5 15:07:47 -142.065931 25.221757 BFGS: 6 15:07:48 -140.405851 23.960542 BFGS: 7 15:07:48 -138.784544 22.771213 BFGS: 8 15:07:48 -137.200454 21.649012 BFGS: 9 15:07:48 -135.652472 20.589474 BFGS: 10 15:07:48 -134.139106 18.385441 BFGS: 11 15:07:49 -132.659528 17.482965 BFGS: 12 15:07:49 -131.212483 16.629583 BFGS: 13 15:07:49 -129.796887 15.822219 BFGS: 14 15:07:49 -128.411680 15.057997 BFGS: 15 15:07:50 -127.055874 14.334208 BFGS: 16 15:07:50 -125.728586 13.648495 BFGS: 17 15:07:50 -124.428926 13.017538 BFGS: 18 15:07:50 -123.155946 12.398259 BFGS: 19 15:07:50 -121.908920 11.810938 BFGS: 20 15:07:51 -120.686967 11.253682 BFGS: 21 15:07:51 -119.489404 10.724696 BFGS: 22 15:07:51 -118.315419 10.221770 BFGS: 23 15:07:51 -117.164635 10.509394 BFGS: 24 15:07:52 -116.035791 10.033267 BFGS: 25 15:07:52 -114.928463 8.859762 BFGS: 26 15:07:52 -113.842306 8.449484 BFGS: 27 15:07:52 -112.776579 8.059037 BFGS: 28 15:07:52 -111.730702 7.687321 BFGS: 29 15:07:53 -110.704020 7.333334 BFGS: 30 15:07:53 -109.696182 6.995938 BFGS: 31 15:07:53 -108.706571 6.674538 BFGS: 32 15:07:53 -107.734701 6.368126 BFGS: 33 15:07:54 -106.780086 6.075909 BFGS: 34 15:07:54 -105.842230 5.349696 BFGS: 35 15:07:54 -104.920803 5.095231 BFGS: 36 15:07:54 -104.015347 4.852500 BFGS: 37 15:07:55 -103.125368 4.620910 BFGS: 38 15:07:55 -102.250545 4.399866 BFGS: 39 15:07:55 -101.390464 4.188832 BFGS: 40 15:07:56 -100.544868 3.986903 BFGS: 41 15:07:56 -99.713113 3.794461 BFGS: 42 15:07:56 -98.895057 3.610567 BFGS: 43 15:07:56 -98.090347 3.434799 BFGS: 44 15:07:57 -97.298655 3.266756 BFGS: 45 15:07:57 -96.519656 3.106063 BFGS: 46 15:07:57 -95.753067 2.952354 BFGS: 47 15:07:57 -94.998584 2.805296 BFGS: 48 15:07:58 -94.255878 2.664579 BFGS: 49 15:07:58 -93.524746 2.529883 BFGS: 50 15:07:58 -92.804864 2.400936 BFGS: 51 15:07:58 -92.096017 2.277457 BFGS: 52 15:07:59 -91.397903 2.159202 BFGS: 53 15:07:59 -90.710312 2.045921 BFGS: 54 15:07:59 -90.033156 1.937079 BFGS: 55 15:08:00 -89.365862 1.833117 BFGS: 56 15:08:00 -88.708406 1.733468 BFGS: 57 15:08:00 -88.060566 1.637941 BFGS: 58 15:08:00 -87.422137 1.546347 BFGS: 59 15:08:01 -86.792875 1.085344 BFGS: 60 15:08:01 -86.172659 1.009609 BFGS: 61 15:08:01 -85.561250 0.937049 BFGS: 62 15:08:01 -84.958468 0.867523 BFGS: 63 15:08:02 -84.364118 0.800900 BFGS: 64 15:08:02 -83.778036 0.737049 BFGS: 65 15:08:02 -83.200050 0.675850 BFGS: 66 15:08:02 -82.629987 0.617189 BFGS: 67 15:08:03 -82.067688 0.560955 BFGS: 68 15:08:03 -81.512995 0.507045 BFGS: 69 15:08:03 -80.965758 0.459254 BFGS: 70 15:08:03 -80.425824 0.409308 BFGS: 71 15:08:04 -79.893040 0.361439 BFGS: 72 15:08:04 -79.367281 0.315552 BFGS: 73 15:08:04 -78.848385 0.271571 BFGS: 74 15:08:04 -78.336239 0.229408 BFGS: 75 15:08:05 -77.830914 0.188561 BFGS: 76 15:08:05 -77.331825 0.149867 BFGS: 77 15:08:05 -76.839105 0.112765 BFGS: 78 15:08:06 -76.352631 0.077191 BFGS: 79 15:08:06 -75.872284 0.043080 BFGS: 80 15:08:06 -75.397950 0.010372 BFGS: 81 15:08:06 -75.248771 0.000282 BFGS: 82 15:08:07 -75.244606 0.000001 BFGS: 83 15:08:07 -75.244589 0.000000 BFGS: 84 15:08:07 -75.244589 0.000000 BFGS: 85 15:08:07 -75.244588 0.000000 BFGS: 86 15:08:08 -75.244588 0.000000 BFGS: 87 15:08:08 -75.244588 0.000000 BFGS: 88 15:08:08 -75.244591 0.000000 BFGS: 89 15:08:08 -75.244590 0.000000 BFGS: 90 15:08:09 -75.244589 0.000000 BFGS: 91 15:08:09 -75.244589 0.000000 BFGS: 92 15:08:09 -75.244588 0.000000 BFGS: 93 15:08:09 -75.244588 0.000000 BFGS: 94 15:08:10 -75.244588 0.000000 BFGS: 95 15:08:10 -75.244588 0.000000 BFGS: 96 15:08:10 -75.244590 0.000000 BFGS: 97 15:08:10 -75.244590 0.000000 BFGS: 98 15:08:11 -75.244589 0.000000 BFGS: 99 15:08:11 -75.244589 0.000000 BFGS: 100 15:08:11 -75.244588 0.000000 BFGS: 101 15:08:12 -75.244588 0.000000 BFGS: 102 15:08:12 -75.244588 0.000000 BFGS: 103 15:08:12 -75.244588 0.000000 BFGS: 104 15:08:12 -75.244588 0.000000 BFGS: 105 15:08:13 -75.244590 0.000000 BFGS: 106 15:08:13 -75.244589 0.000000 BFGS: 107 15:08:13 -75.244589 0.000000 BFGS: 108 15:08:13 -75.244589 0.000000 BFGS: 109 15:08:14 -75.244588 0.000000 BFGS: 110 15:08:14 -75.244588 0.000000 BFGS: 111 15:08:14 -75.244588 0.000000 BFGS: 112 15:08:14 -75.244588 0.000000 BFGS: 113 15:08:15 -75.244588 0.000000 BFGS: 114 15:08:15 -75.244589 0.000000 BFGS: 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0.000000 BFGS: 141 15:08:22 -75.244589 0.000000 BFGS: 142 15:08:22 -75.244588 0.000000 BFGS: 143 15:08:22 -75.244588 0.000000 BFGS: 144 15:08:23 -75.244588 0.000000 BFGS: 145 15:08:23 -75.244588 0.000000 BFGS: 146 15:08:23 -75.244588 0.000000 BFGS: 147 15:08:23 -75.244590 0.000000 BFGS: 148 15:08:24 -75.244589 0.000000 BFGS: 149 15:08:24 -75.244589 0.000000 BFGS: 150 15:08:24 -75.244589 0.000000 BFGS: 151 15:08:24 -75.244588 0.000000 BFGS: 152 15:08:25 -75.244588 0.000000 BFGS: 153 15:08:25 -75.244588 0.000000 BFGS: 154 15:08:25 -75.244588 0.000000 BFGS: 155 15:08:25 -75.244588 0.000000 BFGS: 156 15:08:26 -75.244589 0.000000 BFGS: 157 15:08:26 -75.244589 0.000000 BFGS: 158 15:08:26 -75.244589 0.000000 BFGS: 159 15:08:26 -75.244588 0.000000 BFGS: 160 15:08:27 -75.244588 0.000000 BFGS: 161 15:08:27 -75.244588 0.000000 BFGS: 162 15:08:27 -75.244588 0.000000 BFGS: 163 15:08:27 -75.244588 0.000000 BFGS: 164 15:08:28 -75.244588 0.000000 BFGS: 165 15:08:28 -75.244588 0.000000 BFGS: 166 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0.000000 BFGS: 192 15:08:34 -75.244588 0.000000 BFGS: 193 15:08:34 -75.244588 0.000000 BFGS: 194 15:08:35 -75.244588 0.000000 BFGS: 195 15:08:35 -75.244587 0.000000 BFGS: 196 15:08:35 -75.244588 0.000000 BFGS: 197 15:08:35 -75.244588 0.000000 BFGS: 198 15:08:36 -75.244588 0.000000 BFGS: 199 15:08:36 -75.244702 0.236331 BFGS: 200 15:08:36 -74.778117 0.200780 BFGS: 201 15:08:36 -74.317263 0.060590 BFGS: 202 15:08:36 -74.423574 0.053826 BFGS: 203 15:08:37 -74.885678 0.023875 BFGS: 204 15:08:37 -75.258190 0.000918 BFGS: 205 15:08:37 -75.244339 0.000017 BFGS: 206 15:08:37 -75.244588 0.000000 BFGS: 207 15:08:38 -75.244591 0.000000 BFGS: 208 15:08:38 -75.244590 0.000000 BFGS: 209 15:08:38 -75.244589 0.000000 BFGS: 210 15:08:38 -75.244589 0.000000 BFGS: 211 15:08:38 -75.244702 0.236331 BFGS: 212 15:08:39 -74.778050 0.030933 BFGS: 213 15:08:39 -74.831745 0.027417 BFGS: 214 15:08:39 -75.253236 0.000584 BFGS: 215 15:08:39 -75.244405 0.000012 BFGS: 216 15:08:40 -75.244589 0.000000 BFGS: 217 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-75.240802 0.000255 BFGS: 9958 15:46:08 -75.240802 0.000255 BFGS: 9959 15:46:08 -75.240803 0.000255 BFGS: 9960 15:46:08 -75.240803 0.000255 BFGS: 9961 15:46:09 -75.240803 0.000255 BFGS: 9962 15:46:09 -75.240803 0.000255 BFGS: 9963 15:46:09 -75.240803 0.000255 BFGS: 9964 15:46:09 -75.240804 0.000255 BFGS: 9965 15:46:09 -75.240804 0.000255 BFGS: 9966 15:46:10 -75.240804 0.000255 BFGS: 9967 15:46:10 -75.240804 0.000255 BFGS: 9968 15:46:10 -75.240805 0.000255 BFGS: 9969 15:46:10 -75.240805 0.000255 BFGS: 9970 15:46:11 -75.240805 0.000255 BFGS: 9971 15:46:11 -75.240805 0.000255 BFGS: 9972 15:46:11 -75.240805 0.000255 BFGS: 9973 15:46:11 -75.240805 0.000255 BFGS: 9974 15:46:11 -75.240805 0.000255 BFGS: 9975 15:46:12 -75.240806 0.000255 BFGS: 9976 15:46:12 -75.240806 0.000255 BFGS: 9977 15:46:12 -75.240806 0.000255 BFGS: 9978 15:46:12 -75.240806 0.000255 BFGS: 9979 15:46:13 -75.240806 0.000255 BFGS: 9980 15:46:13 -75.240807 0.000255 BFGS: 9981 15:46:13 -75.240807 0.000255 BFGS: 9982 15:46:13 -75.240807 0.000255 BFGS: 9983 15:46:13 -75.240807 0.000255 BFGS: 9984 15:46:14 -75.240808 0.000255 BFGS: 9985 15:46:14 -75.240808 0.000255 BFGS: 9986 15:46:14 -75.240808 0.000255 BFGS: 9987 15:46:14 -75.240808 0.000255 BFGS: 9988 15:46:15 -75.240808 0.000255 BFGS: 9989 15:46:15 -75.240809 0.000255 BFGS: 9990 15:46:15 -75.240809 0.000255 BFGS: 9991 15:46:15 -75.240923 0.236038 BFGS: 9992 15:46:15 -75.240627 0.000267 BFGS: 9993 15:46:16 -75.240628 0.000267 BFGS: 9994 15:46:16 -75.240628 0.000267 BFGS: 9995 15:46:16 -75.240628 0.000267 BFGS: 9996 15:46:16 -75.240628 0.000267 BFGS: 9997 15:46:16 -75.240629 0.000267 BFGS: 9998 15:46:17 -75.240629 0.000267 BFGS: 9999 15:46:17 -75.240628 0.000267 BFGS: 10000 15:46:17 -75.240629 0.000267 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 3.5291942465089276e-06 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [2.85615851e-45 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.09230591e-33]] cellpar = Cell([[8.46325525412093, -1.4978678486466304e-31, -4.1838638321690724e-30], [-1.4623153521149187e-30, 8.46325525412093, -3.044754384634695e-17], [1.0951556705118744e-29, -3.0447543846357485e-17, 8.46325525412093]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [ 3.52919425e-06 3.52919425e-06 3.52919425e-06 -2.58864505e-24 -8.96281334e-37 3.56507804e-53] energy per atom = -18.810157182289085 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0