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 16:36:10 82.571821 25.169240 BFGS: 1 16:36:10 70.520619 28.430158 BFGS: 2 16:36:11 57.587653 29.640286 BFGS: 3 16:36:11 45.027894 29.728941 BFGS: 4 16:36:11 32.389260 29.605767 BFGS: 5 16:36:11 20.052176 29.730286 BFGS: 6 16:36:11 7.474437 30.228786 BFGS: 7 16:36:11 -5.045851 27.716788 BFGS: 8 16:36:11 -15.060046 19.001451 BFGS: 9 16:36:11 -22.876954 11.862460 BFGS: 10 16:36:11 -26.422181 9.182426 BFGS: 11 16:36:11 -28.953902 7.670749 BFGS: 12 16:36:12 -30.990206 7.749227 BFGS: 13 16:36:12 -32.722143 7.270902 BFGS: 14 16:36:12 -34.255483 6.298971 BFGS: 15 16:36:12 -35.683570 5.350733 BFGS: 16 16:36:12 -36.873767 4.640862 BFGS: 17 16:36:12 -37.837735 4.503013 BFGS: 18 16:36:12 -38.720563 4.370316 BFGS: 19 16:36:12 -39.568092 4.244084 BFGS: 20 16:36:12 -40.398787 4.482278 BFGS: 21 16:36:12 -41.205276 4.444420 BFGS: 22 16:36:12 -41.910334 4.162232 BFGS: 23 16:36:12 -42.520029 3.842374 BFGS: 24 16:36:12 -43.056076 3.525094 BFGS: 25 16:36:12 -43.534284 3.370361 BFGS: 26 16:36:12 -43.967629 3.283555 BFGS: 27 16:36:13 -44.366446 3.197500 BFGS: 28 16:36:13 -44.738081 3.110628 BFGS: 29 16:36:13 -45.087318 3.024931 BFGS: 30 16:36:13 -45.417957 2.940364 BFGS: 31 16:36:13 -45.733161 2.857945 BFGS: 32 16:36:13 -46.035806 2.778946 BFGS: 33 16:36:13 -46.328381 2.705764 BFGS: 34 16:36:13 -46.611640 2.639440 BFGS: 35 16:36:13 -46.885597 2.585385 BFGS: 36 16:36:13 -47.150848 2.547993 BFGS: 37 16:36:13 -47.408097 2.524614 BFGS: 38 16:36:13 -47.657947 2.514844 BFGS: 39 16:36:13 -47.901052 2.516705 BFGS: 40 16:36:13 -48.137904 2.523049 BFGS: 41 16:36:13 -48.369038 2.533651 BFGS: 42 16:36:13 -48.594820 2.541391 BFGS: 43 16:36:13 -48.815087 2.541055 BFGS: 44 16:36:13 -49.029417 2.531599 BFGS: 45 16:36:13 -49.237496 2.513100 BFGS: 46 16:36:13 -49.439243 2.487181 BFGS: 47 16:36:13 -49.634631 2.455611 BFGS: 48 16:36:13 -49.823709 2.419797 BFGS: 49 16:36:13 -50.006542 2.379240 BFGS: 50 16:36:13 -50.183172 2.332598 BFGS: 51 16:36:13 -50.353359 2.272189 BFGS: 52 16:36:13 -50.516573 2.192568 BFGS: 53 16:36:13 -50.672475 2.098487 BFGS: 54 16:36:13 -50.820765 1.987185 BFGS: 55 16:36:13 -50.961285 1.863708 BFGS: 56 16:36:13 -51.094207 1.732219 BFGS: 57 16:36:13 -51.220100 1.635662 BFGS: 58 16:36:13 -51.339908 1.613502 BFGS: 59 16:36:13 -51.454493 1.587100 BFGS: 60 16:36:13 -51.564670 1.556412 BFGS: 61 16:36:13 -51.671164 1.522131 BFGS: 62 16:36:14 -51.774968 1.484625 BFGS: 63 16:36:14 -51.876718 1.444288 BFGS: 64 16:36:14 -51.976857 1.404149 BFGS: 65 16:36:14 -52.075387 1.365962 BFGS: 66 16:36:14 -52.172256 1.337841 BFGS: 67 16:36:14 -52.267371 1.347886 BFGS: 68 16:36:14 -52.360589 1.358102 BFGS: 69 16:36:14 -52.451739 1.368533 BFGS: 70 16:36:14 -52.540465 1.378858 BFGS: 71 16:36:14 -52.625938 1.388951 BFGS: 72 16:36:14 -52.706563 1.398507 BFGS: 73 16:36:14 -52.780789 1.407095 BFGS: 74 16:36:14 -52.847747 1.415722 BFGS: 75 16:36:14 -52.906781 1.449866 BFGS: 76 16:36:14 -52.959425 1.477914 BFGS: 77 16:36:14 -53.007753 1.497152 BFGS: 78 16:36:14 -53.054437 1.504255 BFGS: 79 16:36:14 -53.101976 1.511434 BFGS: 80 16:36:14 -53.158542 1.510204 BFGS: 81 16:36:14 -53.228986 1.512196 BFGS: 82 16:36:14 -53.301551 1.499335 BFGS: 83 16:36:14 -53.376406 1.477129 BFGS: 84 16:36:14 -53.453412 1.447706 BFGS: 85 16:36:14 -53.532197 1.419256 BFGS: 86 16:36:14 -53.612204 1.452369 BFGS: 87 16:36:14 -53.693103 1.483824 BFGS: 88 16:36:14 -53.775080 1.515086 BFGS: 89 16:36:14 -53.858589 1.548535 BFGS: 90 16:36:14 -53.941778 1.585133 BFGS: 91 16:36:14 -54.024077 1.618314 BFGS: 92 16:36:14 -54.104936 1.647844 BFGS: 93 16:36:14 -54.184113 1.673758 BFGS: 94 16:36:14 -54.261954 1.699180 BFGS: 95 16:36:14 -54.338332 1.724662 BFGS: 96 16:36:14 -54.413183 1.750693 BFGS: 97 16:36:14 -54.486413 1.776816 BFGS: 98 16:36:14 -54.558127 1.801435 BFGS: 99 16:36:14 -54.628553 1.824009 BFGS: 100 16:36:14 -54.697770 1.844245 BFGS: 101 16:36:14 -54.765891 1.861824 BFGS: 102 16:36:14 -54.833468 1.876485 BFGS: 103 16:36:14 -54.900606 1.885508 BFGS: 104 16:36:14 -54.967576 1.884816 BFGS: 105 16:36:14 -55.034611 1.872759 BFGS: 106 16:36:14 -55.101873 1.849542 BFGS: 107 16:36:14 -55.169815 1.815776 BFGS: 108 16:36:14 -55.238191 1.771364 BFGS: 109 16:36:14 -55.306667 1.715374 BFGS: 110 16:36:14 -55.375076 1.648122 BFGS: 111 16:36:14 -55.443148 1.570482 BFGS: 112 16:36:14 -55.510190 1.482051 BFGS: 113 16:36:15 -55.575788 1.383771 BFGS: 114 16:36:15 -55.639635 1.276385 BFGS: 115 16:36:15 -55.701687 1.297105 BFGS: 116 16:36:15 -55.762150 1.333947 BFGS: 117 16:36:15 -55.821028 1.356560 BFGS: 118 16:36:15 -55.878652 1.361410 BFGS: 119 16:36:15 -55.935278 1.346663 BFGS: 120 16:36:15 -55.992574 1.314299 BFGS: 121 16:36:15 -56.047038 1.276858 BFGS: 122 16:36:15 -56.099216 1.234439 BFGS: 123 16:36:15 -56.149625 1.186597 BFGS: 124 16:36:15 -56.198535 1.133027 BFGS: 125 16:36:15 -56.246068 1.074376 BFGS: 126 16:36:15 -56.292309 1.010738 BFGS: 127 16:36:15 -56.337411 0.941016 BFGS: 128 16:36:15 -56.381285 0.864941 BFGS: 129 16:36:15 -56.423800 0.782059 BFGS: 130 16:36:15 -56.464842 0.691769 BFGS: 131 16:36:15 -56.504203 0.597599 BFGS: 132 16:36:15 -56.541540 0.551998 BFGS: 133 16:36:15 -56.576617 0.500364 BFGS: 134 16:36:15 -56.609099 0.438245 BFGS: 135 16:36:15 -56.636467 0.368795 BFGS: 136 16:36:15 -56.659092 0.307315 BFGS: 137 16:36:15 -56.681412 0.404321 BFGS: 138 16:36:15 -56.707769 0.501605 BFGS: 139 16:36:15 -56.732526 0.569703 BFGS: 140 16:36:15 -56.759308 0.650029 BFGS: 141 16:36:15 -56.787873 0.747658 BFGS: 142 16:36:15 -56.814600 0.879109 BFGS: 143 16:36:15 -56.839965 0.874988 BFGS: 144 16:36:16 -56.908383 0.695253 BFGS: 145 16:36:16 -56.943670 0.627346 BFGS: 146 16:36:16 -56.976330 0.555404 BFGS: 147 16:36:16 -57.007114 0.515721 BFGS: 148 16:36:16 -57.037082 0.480470 BFGS: 149 16:36:16 -57.065515 0.430074 BFGS: 150 16:36:16 -57.092379 0.364389 BFGS: 151 16:36:16 -57.116891 0.289874 BFGS: 152 16:36:16 -57.139164 0.304381 BFGS: 153 16:36:16 -57.158522 0.351014 BFGS: 154 16:36:16 -57.175812 0.407710 BFGS: 155 16:36:17 -57.189421 0.479788 BFGS: 156 16:36:17 -57.200182 0.536121 BFGS: 157 16:36:17 -57.208019 0.569940 BFGS: 158 16:36:17 -57.215392 0.572479 BFGS: 159 16:36:17 -57.224257 0.560349 BFGS: 160 16:36:17 -57.233571 0.537697 BFGS: 161 16:36:17 -57.241605 0.511161 BFGS: 162 16:36:18 -57.251618 0.483354 BFGS: 163 16:36:18 -57.268456 0.445148 BFGS: 164 16:36:18 -57.286121 0.418151 BFGS: 165 16:36:18 -57.304917 0.420463 BFGS: 166 16:36:18 -57.324431 0.425650 BFGS: 167 16:36:18 -57.344544 0.419719 BFGS: 168 16:36:18 -57.365139 0.403216 BFGS: 169 16:36:18 -57.385129 0.376135 BFGS: 170 16:36:18 -57.401023 0.342946 BFGS: 171 16:36:18 -57.412837 0.306380 BFGS: 172 16:36:18 -57.421699 0.316155 BFGS: 173 16:36:19 -57.428529 0.336769 BFGS: 174 16:36:19 -57.433904 0.354526 BFGS: 175 16:36:19 -57.438047 0.369764 BFGS: 176 16:36:19 -57.441024 0.382559 BFGS: 177 16:36:19 -57.442524 0.394562 BFGS: 178 16:36:19 -57.443350 0.418125 BFGS: 179 16:36:19 -57.443724 0.433941 BFGS: 180 16:36:19 -57.444003 0.458371 BFGS: 181 16:36:19 -57.444071 0.464322 BFGS: 182 16:36:19 -57.444109 0.474445 BFGS: 183 16:36:19 -57.444117 0.472712 BFGS: 184 16:36:19 -57.444120 0.471539 BFGS: 185 16:36:19 -57.444121 0.470637 BFGS: 186 16:36:19 -57.444122 0.470650 BFGS: 187 16:36:19 -57.444123 0.470994 BFGS: 188 16:36:19 -57.444123 0.471264 BFGS: 189 16:36:19 -57.444126 0.472171 BFGS: 190 16:36:19 -57.444131 0.473403 BFGS: 191 16:36:19 -57.444146 0.475635 BFGS: 192 16:36:19 -57.444185 0.479153 BFGS: 193 16:36:19 -57.444288 0.484915 BFGS: 194 16:36:19 -57.444555 0.494112 BFGS: 195 16:36:19 -57.445257 0.508734 BFGS: 196 16:36:19 -57.447094 0.531454 BFGS: 197 16:36:19 -57.451882 0.565223 BFGS: 198 16:36:19 -57.461653 0.598749 BFGS: 199 16:36:19 -57.475749 0.619945 BFGS: 200 16:36:19 -57.494431 0.631363 BFGS: 201 16:36:19 -57.517535 0.634878 BFGS: 202 16:36:19 -57.544537 0.634287 BFGS: 203 16:36:19 -57.574449 0.631883 BFGS: 204 16:36:19 -57.609759 0.617935 BFGS: 205 16:36:19 -57.648244 0.604724 BFGS: 206 16:36:20 -57.678876 0.578124 BFGS: 207 16:36:20 -57.750586 0.636431 BFGS: 208 16:36:20 -57.792665 0.657047 BFGS: 209 16:36:20 -57.829591 0.637834 BFGS: 210 16:36:20 -57.862666 0.591299 BFGS: 211 16:36:20 -57.891606 0.524448 BFGS: 212 16:36:20 -57.917537 0.439078 BFGS: 213 16:36:20 -57.940843 0.330968 BFGS: 214 16:36:20 -57.960882 0.173931 BFGS: 215 16:36:20 -57.968416 0.057729 BFGS: 216 16:36:20 -57.971574 0.047595 BFGS: 217 16:36:20 -57.973601 0.026047 BFGS: 218 16:36:20 -57.974151 0.009291 BFGS: 219 16:36:20 -57.974199 0.002489 BFGS: 220 16:36:20 -57.974205 0.000738 BFGS: 221 16:36:20 -57.974205 0.000395 BFGS: 222 16:36:20 -57.974205 0.000074 BFGS: 223 16:36:20 -57.974205 0.000013 BFGS: 224 16:36:20 -57.974205 0.000004 BFGS: 225 16:36:20 -57.974205 0.000000 BFGS: 226 16:36:20 -57.974205 0.000000 BFGS: 227 16:36:20 -57.974205 0.000000 Minimization converged after 227 steps. Maximum force component: 4.959548258187675e-10 eV/Angstrom Maximum stress component: 3.0072699447229725e-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] [9.30756536e-34 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([[8.791481162780569, 1.0439545566395078e-35, 0.0], [5.1392783862478924e-36, 5.075764015599643, 0.0], [0.0, 0.0, 4.678286103619918]]) forces = [[-5.02160839e-46 -4.95954826e-10 2.30657313e-31] [ 5.02160839e-46 4.95954826e-10 -2.30657313e-31] [-5.02160839e-46 -4.95954826e-10 -2.30657313e-31] [ 5.02160839e-46 4.95954826e-10 2.30657313e-31] [ 1.82624318e-10 1.58423353e-10 2.30657313e-31] [-1.82624318e-10 -1.58423353e-10 -2.30657313e-31] [-1.82624318e-10 1.58423353e-10 4.61314626e-31] [ 1.82624318e-10 -1.58423353e-10 -4.61314626e-31] [ 1.82624318e-10 1.58423353e-10 4.61314626e-31] [-1.82624318e-10 -1.58423353e-10 -4.61314626e-31] [-1.82624318e-10 1.58423353e-10 4.61314626e-31] [ 1.82624318e-10 -1.58423353e-10 -4.61314626e-31]] stress = [ 5.50218830e-12 -3.00726994e-11 1.33001392e-11 0.00000000e+00 0.00000000e+00 -1.57207076e-47] energy per atom = -4.831183777419496 =============================================== 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.