element(s): ['O'] AFLOW prototype label: A_oC12_63_cg Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.6235', '0.39411856', '0.73089832', '0.81430905', '0.38555224', '0.48918155'] model name: Sim_LAMMPS_MEAM_ZhangTrinkle_2016_TiO__SM_513612626462_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O'] representative atom coordinates = [[0. 0.81430905 0.25 ] [0.38555224 0.48918155 0.25 ]] spacegroup = 63 cell = [[9.6235, 0, 0], [0, 3.7928, 0], [0, 0, 7.0338]] ========================================= Step Time Energy fmax BFGS: 0 16:26:46 82.571821 25.1692 BFGS: 1 16:26:46 70.520619 28.4302 BFGS: 2 16:26:46 57.587653 29.6403 BFGS: 3 16:26:46 45.027894 29.7289 BFGS: 4 16:26:46 32.389260 29.6058 BFGS: 5 16:26:46 20.052176 29.7303 BFGS: 6 16:26:46 7.474437 30.2288 BFGS: 7 16:26:46 -5.045851 27.7168 BFGS: 8 16:26:46 -15.060046 19.0015 BFGS: 9 16:26:46 -22.876954 11.8625 BFGS: 10 16:26:46 -26.422181 9.1824 BFGS: 11 16:26:46 -28.953902 7.6707 BFGS: 12 16:26:46 -30.990206 7.7492 BFGS: 13 16:26:46 -32.722143 7.2709 BFGS: 14 16:26:46 -34.255483 6.2990 BFGS: 15 16:26:46 -35.683570 5.3507 BFGS: 16 16:26:46 -36.873767 4.6409 BFGS: 17 16:26:46 -37.837735 4.5030 BFGS: 18 16:26:46 -38.720563 4.3703 BFGS: 19 16:26:46 -39.568092 4.2441 BFGS: 20 16:26:46 -40.398787 4.4823 BFGS: 21 16:26:46 -41.205276 4.4444 BFGS: 22 16:26:46 -41.910334 4.1622 BFGS: 23 16:26:46 -42.520029 3.8424 BFGS: 24 16:26:46 -43.056076 3.5251 BFGS: 25 16:26:46 -43.534284 3.3704 BFGS: 26 16:26:46 -43.967629 3.2836 BFGS: 27 16:26:46 -44.366446 3.1975 BFGS: 28 16:26:46 -44.738081 3.1106 BFGS: 29 16:26:46 -45.087318 3.0249 BFGS: 30 16:26:46 -45.417957 2.9404 BFGS: 31 16:26:46 -45.733161 2.8579 BFGS: 32 16:26:46 -46.035806 2.7789 BFGS: 33 16:26:46 -46.328381 2.7058 BFGS: 34 16:26:46 -46.611640 2.6394 BFGS: 35 16:26:46 -46.885597 2.5854 BFGS: 36 16:26:46 -47.150848 2.5480 BFGS: 37 16:26:46 -47.408097 2.5246 BFGS: 38 16:26:46 -47.657947 2.5148 BFGS: 39 16:26:46 -47.901052 2.5167 BFGS: 40 16:26:46 -48.137904 2.5230 BFGS: 41 16:26:46 -48.369038 2.5337 BFGS: 42 16:26:46 -48.594820 2.5414 BFGS: 43 16:26:46 -48.815087 2.5411 BFGS: 44 16:26:46 -49.029417 2.5316 BFGS: 45 16:26:46 -49.237496 2.5131 BFGS: 46 16:26:46 -49.439243 2.4872 BFGS: 47 16:26:46 -49.634631 2.4556 BFGS: 48 16:26:46 -49.823709 2.4198 BFGS: 49 16:26:46 -50.006542 2.3792 BFGS: 50 16:26:46 -50.183172 2.3326 BFGS: 51 16:26:46 -50.353359 2.2722 BFGS: 52 16:26:46 -50.516573 2.1926 BFGS: 53 16:26:46 -50.672475 2.0985 BFGS: 54 16:26:46 -50.820765 1.9872 BFGS: 55 16:26:46 -50.961285 1.8637 BFGS: 56 16:26:46 -51.094207 1.7322 BFGS: 57 16:26:46 -51.220100 1.6357 BFGS: 58 16:26:46 -51.339908 1.6135 BFGS: 59 16:26:46 -51.454493 1.5871 BFGS: 60 16:26:46 -51.564670 1.5564 BFGS: 61 16:26:46 -51.671164 1.5221 BFGS: 62 16:26:46 -51.774968 1.4846 BFGS: 63 16:26:46 -51.876718 1.4443 BFGS: 64 16:26:46 -51.976857 1.4041 BFGS: 65 16:26:46 -52.075387 1.3660 BFGS: 66 16:26:46 -52.172256 1.3378 BFGS: 67 16:26:46 -52.267371 1.3479 BFGS: 68 16:26:46 -52.360589 1.3581 BFGS: 69 16:26:46 -52.451739 1.3685 BFGS: 70 16:26:46 -52.540465 1.3789 BFGS: 71 16:26:46 -52.625938 1.3890 BFGS: 72 16:26:46 -52.706563 1.3985 BFGS: 73 16:26:46 -52.780789 1.4071 BFGS: 74 16:26:46 -52.847747 1.4157 BFGS: 75 16:26:46 -52.906781 1.4499 BFGS: 76 16:26:46 -52.959425 1.4779 BFGS: 77 16:26:46 -53.007753 1.4972 BFGS: 78 16:26:46 -53.054437 1.5043 BFGS: 79 16:26:46 -53.101976 1.5114 BFGS: 80 16:26:46 -53.158542 1.5102 BFGS: 81 16:26:46 -53.228986 1.5122 BFGS: 82 16:26:46 -53.301551 1.4993 BFGS: 83 16:26:46 -53.376406 1.4771 BFGS: 84 16:26:46 -53.453412 1.4477 BFGS: 85 16:26:46 -53.532197 1.4193 BFGS: 86 16:26:46 -53.612204 1.4524 BFGS: 87 16:26:46 -53.693103 1.4838 BFGS: 88 16:26:46 -53.775080 1.5151 BFGS: 89 16:26:46 -53.858589 1.5485 BFGS: 90 16:26:46 -53.941778 1.5851 BFGS: 91 16:26:46 -54.024077 1.6183 BFGS: 92 16:26:46 -54.104936 1.6478 BFGS: 93 16:26:46 -54.184113 1.6738 BFGS: 94 16:26:46 -54.261954 1.6992 BFGS: 95 16:26:46 -54.338332 1.7247 BFGS: 96 16:26:46 -54.413183 1.7507 BFGS: 97 16:26:46 -54.486413 1.7768 BFGS: 98 16:26:46 -54.558127 1.8014 BFGS: 99 16:26:46 -54.628553 1.8240 BFGS: 100 16:26:46 -54.697770 1.8442 BFGS: 101 16:26:46 -54.765891 1.8618 BFGS: 102 16:26:46 -54.833468 1.8765 BFGS: 103 16:26:46 -54.900606 1.8855 BFGS: 104 16:26:46 -54.967576 1.8848 BFGS: 105 16:26:46 -55.034611 1.8728 BFGS: 106 16:26:46 -55.101873 1.8495 BFGS: 107 16:26:46 -55.169815 1.8158 BFGS: 108 16:26:46 -55.238191 1.7714 BFGS: 109 16:26:46 -55.306667 1.7154 BFGS: 110 16:26:46 -55.375076 1.6481 BFGS: 111 16:26:46 -55.443148 1.5705 BFGS: 112 16:26:46 -55.510190 1.4821 BFGS: 113 16:26:46 -55.575788 1.3838 BFGS: 114 16:26:46 -55.639635 1.2764 BFGS: 115 16:26:46 -55.701687 1.2971 BFGS: 116 16:26:46 -55.762150 1.3339 BFGS: 117 16:26:46 -55.821028 1.3566 BFGS: 118 16:26:46 -55.878652 1.3614 BFGS: 119 16:26:46 -55.935278 1.3467 BFGS: 120 16:26:46 -55.992574 1.3143 BFGS: 121 16:26:46 -56.047038 1.2769 BFGS: 122 16:26:46 -56.099216 1.2344 BFGS: 123 16:26:46 -56.149625 1.1866 BFGS: 124 16:26:46 -56.198535 1.1330 BFGS: 125 16:26:46 -56.246068 1.0744 BFGS: 126 16:26:46 -56.292309 1.0107 BFGS: 127 16:26:46 -56.337411 0.9410 BFGS: 128 16:26:46 -56.381285 0.8649 BFGS: 129 16:26:46 -56.423800 0.7821 BFGS: 130 16:26:46 -56.464842 0.6918 BFGS: 131 16:26:46 -56.504203 0.5976 BFGS: 132 16:26:46 -56.541540 0.5520 BFGS: 133 16:26:46 -56.576617 0.5004 BFGS: 134 16:26:46 -56.609099 0.4382 BFGS: 135 16:26:46 -56.636467 0.3688 BFGS: 136 16:26:46 -56.659092 0.3073 BFGS: 137 16:26:46 -56.681412 0.4043 BFGS: 138 16:26:46 -56.707769 0.5016 BFGS: 139 16:26:46 -56.732526 0.5697 BFGS: 140 16:26:46 -56.759308 0.6500 BFGS: 141 16:26:46 -56.787873 0.7477 BFGS: 142 16:26:46 -56.814600 0.8791 BFGS: 143 16:26:46 -56.839965 0.8750 BFGS: 144 16:26:46 -56.908383 0.6953 BFGS: 145 16:26:46 -56.943670 0.6273 BFGS: 146 16:26:46 -56.976330 0.5554 BFGS: 147 16:26:46 -57.007114 0.5157 BFGS: 148 16:26:46 -57.037082 0.4805 BFGS: 149 16:26:46 -57.065515 0.4301 BFGS: 150 16:26:46 -57.092379 0.3644 BFGS: 151 16:26:46 -57.116891 0.2899 BFGS: 152 16:26:46 -57.139164 0.3044 BFGS: 153 16:26:46 -57.158522 0.3510 BFGS: 154 16:26:47 -57.175812 0.4077 BFGS: 155 16:26:47 -57.189421 0.4798 BFGS: 156 16:26:47 -57.200182 0.5361 BFGS: 157 16:26:47 -57.208019 0.5699 BFGS: 158 16:26:47 -57.215392 0.5725 BFGS: 159 16:26:47 -57.224257 0.5603 BFGS: 160 16:26:47 -57.233571 0.5377 BFGS: 161 16:26:47 -57.241605 0.5112 BFGS: 162 16:26:47 -57.251618 0.4834 BFGS: 163 16:26:47 -57.268456 0.4451 BFGS: 164 16:26:47 -57.286121 0.4182 BFGS: 165 16:26:47 -57.304917 0.4205 BFGS: 166 16:26:47 -57.324431 0.4257 BFGS: 167 16:26:47 -57.344544 0.4197 BFGS: 168 16:26:47 -57.365139 0.4032 BFGS: 169 16:26:47 -57.385129 0.3761 BFGS: 170 16:26:47 -57.401023 0.3429 BFGS: 171 16:26:47 -57.412837 0.3064 BFGS: 172 16:26:47 -57.421699 0.3162 BFGS: 173 16:26:47 -57.428529 0.3368 BFGS: 174 16:26:47 -57.433904 0.3545 BFGS: 175 16:26:47 -57.438047 0.3698 BFGS: 176 16:26:47 -57.441024 0.3826 BFGS: 177 16:26:47 -57.442524 0.3946 BFGS: 178 16:26:47 -57.443350 0.4181 BFGS: 179 16:26:47 -57.443724 0.4339 BFGS: 180 16:26:47 -57.444003 0.4584 BFGS: 181 16:26:47 -57.444071 0.4643 BFGS: 182 16:26:47 -57.444109 0.4744 BFGS: 183 16:26:47 -57.444117 0.4727 BFGS: 184 16:26:47 -57.444120 0.4715 BFGS: 185 16:26:47 -57.444121 0.4706 BFGS: 186 16:26:47 -57.444122 0.4707 BFGS: 187 16:26:47 -57.444123 0.4710 BFGS: 188 16:26:47 -57.444123 0.4713 BFGS: 189 16:26:47 -57.444126 0.4722 BFGS: 190 16:26:47 -57.444131 0.4734 BFGS: 191 16:26:47 -57.444146 0.4756 BFGS: 192 16:26:47 -57.444185 0.4792 BFGS: 193 16:26:47 -57.444288 0.4849 BFGS: 194 16:26:47 -57.444555 0.4941 BFGS: 195 16:26:47 -57.445257 0.5087 BFGS: 196 16:26:47 -57.447094 0.5315 BFGS: 197 16:26:47 -57.451882 0.5652 BFGS: 198 16:26:47 -57.461653 0.5987 BFGS: 199 16:26:47 -57.475749 0.6199 BFGS: 200 16:26:47 -57.494431 0.6314 BFGS: 201 16:26:47 -57.517535 0.6349 BFGS: 202 16:26:47 -57.544537 0.6343 BFGS: 203 16:26:47 -57.574449 0.6319 BFGS: 204 16:26:47 -57.609759 0.6179 BFGS: 205 16:26:47 -57.648244 0.6047 BFGS: 206 16:26:47 -57.678876 0.5781 BFGS: 207 16:26:47 -57.750586 0.6364 BFGS: 208 16:26:47 -57.792665 0.6570 BFGS: 209 16:26:47 -57.829591 0.6378 BFGS: 210 16:26:47 -57.862666 0.5913 BFGS: 211 16:26:47 -57.891606 0.5244 BFGS: 212 16:26:47 -57.917537 0.4391 BFGS: 213 16:26:47 -57.940843 0.3310 BFGS: 214 16:26:47 -57.960882 0.1739 BFGS: 215 16:26:47 -57.968416 0.0577 BFGS: 216 16:26:47 -57.971574 0.0476 BFGS: 217 16:26:47 -57.973601 0.0260 BFGS: 218 16:26:47 -57.974151 0.0093 BFGS: 219 16:26:47 -57.974199 0.0025 BFGS: 220 16:26:47 -57.974205 0.0007 BFGS: 221 16:26:47 -57.974205 0.0004 BFGS: 222 16:26:47 -57.974205 0.0001 BFGS: 223 16:26:47 -57.974205 0.0000 BFGS: 224 16:26:47 -57.974205 0.0000 BFGS: 225 16:26:47 -57.974205 0.0000 BFGS: 226 16:26:47 -57.974205 0.0000 BFGS: 227 16:26:47 -57.974205 0.0000 Minimization converged after 227 steps. Maximum force component: 4.959550999050767e-10 eV/Angstrom Maximum stress component: 3.007242923574764e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 8.33333333e-01 2.50000000e-01] [2.29972495e-33 1.66666667e-01 7.50000000e-01] [5.00000000e-01 3.33333333e-01 2.50000000e-01] [5.00000000e-01 6.66666667e-01 7.50000000e-01] [3.33333333e-01 8.33333333e-01 2.50000000e-01] [6.66666667e-01 1.66666667e-01 7.50000000e-01] [6.66666667e-01 8.33333333e-01 2.50000000e-01] [3.33333333e-01 1.66666667e-01 7.50000000e-01] [8.33333333e-01 3.33333333e-01 2.50000000e-01] [1.66666667e-01 6.66666667e-01 7.50000000e-01] [1.66666667e-01 3.33333333e-01 2.50000000e-01] [8.33333333e-01 6.66666667e-01 7.50000000e-01]] cellpar = Cell([[8.791481162780565, -1.4036910594191572e-35, 0.0], [2.354247274895801e-35, 5.075764015599645, 0.0], [0.0, 0.0, 4.678286103619917]]) forces = [[-2.30034521e-45 -4.95955100e-10 2.30657313e-31] [ 2.30034521e-45 4.95955100e-10 -2.30657313e-31] [-2.30034521e-45 -4.95955100e-10 0.00000000e+00] [ 2.30034521e-45 4.95955100e-10 0.00000000e+00] [ 1.82625440e-10 1.58430126e-10 2.30657313e-31] [-1.82625440e-10 -1.58430126e-10 -2.30657313e-31] [-1.82625440e-10 1.58430126e-10 0.00000000e+00] [ 1.82625440e-10 -1.58430126e-10 0.00000000e+00] [ 1.82625440e-10 1.58430126e-10 2.30657313e-31] [-1.82625440e-10 -1.58430126e-10 -2.30657313e-31] [-1.82625440e-10 1.58430126e-10 2.30657313e-31] [ 1.82625440e-10 -1.58430126e-10 -2.30657313e-31]] stress = [ 5.50168119e-12 -3.00724292e-11 1.32999538e-11 0.00000000e+00 0.00000000e+00 5.52442374e-34] energy per atom = -4.831183777419498 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oC12_63_cg, while relaxed is A_hP2_194_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.