element(s): ['H', 'Mg'] AFLOW prototype label: A2B_oP12_60_d_c Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.492', '1.2003785', '1.0901603', '0.66919592', '0.72834197', '0.10799033', '0.91981706'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'Mg'] representative atom coordinates = [[0.72834197 0.10799033 0.91981706] [0. 0.66919592 0.25 ]] spacegroup = 60 cell = [[4.492, 0, 0], [0, 5.3921, 0], [0, 0, 4.897]] ========================================= Step Time Energy fmax BFGS: 0 16:16:56 -12.491742 1.598669 BFGS: 1 16:16:56 -12.611182 1.608802 BFGS: 2 16:16:56 -12.875803 1.627524 BFGS: 3 16:16:56 -13.143573 1.640484 BFGS: 4 16:16:56 -13.412811 1.646423 BFGS: 5 16:16:56 -13.681354 1.644121 BFGS: 6 16:16:56 -13.946640 1.632223 BFGS: 7 16:16:56 -14.205775 1.609575 BFGS: 8 16:16:56 -14.455912 1.575438 BFGS: 9 16:16:56 -14.694611 1.530142 BFGS: 10 16:16:57 -14.920507 1.473635 BFGS: 11 16:16:57 -15.133494 1.410671 BFGS: 12 16:16:57 -15.334790 1.362589 BFGS: 13 16:16:57 -15.526745 1.320569 BFGS: 14 16:16:57 -15.712363 1.295145 BFGS: 15 16:16:57 -15.894093 1.265144 BFGS: 16 16:16:57 -16.073953 1.236631 BFGS: 17 16:16:57 -16.252430 1.210113 BFGS: 18 16:16:57 -16.429992 1.186075 BFGS: 19 16:16:57 -16.607119 1.166031 BFGS: 20 16:16:57 -16.783909 1.243872 BFGS: 21 16:16:57 -16.960712 1.307149 BFGS: 22 16:16:57 -17.136099 1.356871 BFGS: 23 16:16:57 -17.309101 1.389656 BFGS: 24 16:16:57 -17.478069 1.402251 BFGS: 25 16:16:58 -17.641358 1.393835 BFGS: 26 16:16:58 -17.796785 1.359095 BFGS: 27 16:16:58 -17.941559 1.297493 BFGS: 28 16:16:59 -18.072538 1.204008 BFGS: 29 16:16:59 -18.186419 1.075869 BFGS: 30 16:17:00 -18.279430 0.906710 BFGS: 31 16:17:00 -18.348326 0.692781 BFGS: 32 16:17:01 -18.392262 0.428789 BFGS: 33 16:17:01 -18.418791 0.354965 BFGS: 34 16:17:01 -18.462785 0.574074 BFGS: 35 16:17:02 -18.560677 0.945455 BFGS: 36 16:17:02 -18.663142 1.242335 BFGS: 37 16:17:03 -18.770114 1.484252 BFGS: 38 16:17:03 -18.879319 1.689206 BFGS: 39 16:17:03 -18.990732 1.862519 BFGS: 40 16:17:04 -19.104210 2.008372 BFGS: 41 16:17:04 -19.218772 2.106210 BFGS: 42 16:17:04 -19.336123 2.160853 BFGS: 43 16:17:05 -19.467025 2.167775 BFGS: 44 16:17:05 -19.629338 2.126297 BFGS: 45 16:17:05 -19.846085 2.050592 BFGS: 46 16:17:06 -20.154362 2.160139 BFGS: 47 16:17:06 -20.613125 2.304810 BFGS: 48 16:17:07 -21.295020 2.509429 BFGS: 49 16:17:07 -22.385597 3.517969 BFGS: 50 16:17:08 -24.263753 6.005703 BFGS: 51 16:17:08 -27.615089 10.653592 BFGS: 52 16:17:08 -33.223691 16.088693 BFGS: 53 16:17:09 -37.863901 5.460918 BFGS: 54 16:17:09 -37.888737 7.837243 BFGS: 55 16:17:10 -38.375649 3.190548 BFGS: 56 16:17:11 -38.634649 2.358707 BFGS: 57 16:17:11 -38.856296 2.238341 BFGS: 58 16:17:11 -39.065226 2.154593 BFGS: 59 16:17:12 -39.265769 2.082445 BFGS: 60 16:17:12 -39.459465 2.010421 BFGS: 61 16:17:13 -39.647551 2.037378 BFGS: 62 16:17:14 -39.831083 2.076686 BFGS: 63 16:17:15 -40.010857 2.119477 BFGS: 64 16:17:16 -40.187607 2.165429 BFGS: 65 16:17:16 -40.362048 2.216167 BFGS: 66 16:17:17 -40.534710 2.266096 BFGS: 67 16:17:18 -40.706040 2.314343 BFGS: 68 16:17:18 -40.876474 2.397502 BFGS: 69 16:17:19 -41.046187 2.578705 BFGS: 70 16:17:19 -41.215280 2.742801 BFGS: 71 16:17:20 -41.383749 2.887690 BFGS: 72 16:17:20 -41.551366 3.006365 BFGS: 73 16:17:20 -41.717613 3.099118 BFGS: 74 16:17:21 -41.882145 3.161198 BFGS: 75 16:17:21 -42.044319 3.185885 BFGS: 76 16:17:22 -42.203373 3.166261 BFGS: 77 16:17:22 -42.344786 3.099824 BFGS: 78 16:17:23 -42.467575 2.987208 BFGS: 79 16:17:23 -42.576050 2.840897 BFGS: 80 16:17:24 -42.674246 2.663465 BFGS: 81 16:17:24 -42.765780 2.463080 BFGS: 82 16:17:25 -42.853486 2.246137 BFGS: 83 16:17:25 -42.939274 2.254003 BFGS: 84 16:17:26 -43.024628 2.288687 BFGS: 85 16:17:27 -43.110374 2.293152 BFGS: 86 16:17:28 -43.196925 2.271957 BFGS: 87 16:17:29 -43.284693 2.228519 BFGS: 88 16:17:29 -43.374062 2.164811 BFGS: 89 16:17:30 -43.464377 2.092207 BFGS: 90 16:17:30 -43.556393 2.008303 BFGS: 91 16:17:30 -43.649994 1.918666 BFGS: 92 16:17:31 -43.745019 1.825341 BFGS: 93 16:17:31 -43.841719 1.730569 BFGS: 94 16:17:32 -43.939639 1.640125 BFGS: 95 16:17:32 -44.039437 1.548404 BFGS: 96 16:17:32 -44.139708 1.463678 BFGS: 97 16:17:33 -44.241646 1.386795 BFGS: 98 16:17:33 -44.342973 1.346455 BFGS: 99 16:17:33 -44.444995 1.320366 BFGS: 100 16:17:33 -44.546686 1.272912 BFGS: 101 16:17:34 -44.648217 1.222314 BFGS: 102 16:17:34 -44.748351 1.156429 BFGS: 103 16:17:34 -44.846140 1.077663 BFGS: 104 16:17:35 -44.939726 0.979572 BFGS: 105 16:17:35 -45.026850 0.859724 BFGS: 106 16:17:35 -45.104200 0.703625 BFGS: 107 16:17:36 -45.165679 0.474364 BFGS: 108 16:17:36 -45.190266 0.323928 BFGS: 109 16:17:37 -45.196673 0.260252 BFGS: 110 16:17:37 -45.198623 0.286044 BFGS: 111 16:17:37 -45.199155 0.285994 BFGS: 112 16:17:38 -45.201814 0.320564 BFGS: 113 16:17:38 -45.203585 0.292990 BFGS: 114 16:17:38 -45.205745 0.265704 BFGS: 115 16:17:38 -45.207354 0.195969 BFGS: 116 16:17:39 -45.209094 0.098003 BFGS: 117 16:17:39 -45.209893 0.050037 BFGS: 118 16:17:40 -45.210136 0.050420 BFGS: 119 16:17:40 -45.210264 0.056781 BFGS: 120 16:17:40 -45.210483 0.068190 BFGS: 121 16:17:41 -45.210780 0.072700 BFGS: 122 16:17:41 -45.211045 0.095072 BFGS: 123 16:17:41 -45.211164 0.108023 BFGS: 124 16:17:42 -45.211212 0.111608 BFGS: 125 16:17:43 -45.211237 0.113836 BFGS: 126 16:17:43 -45.211246 0.114510 BFGS: 127 16:17:44 -45.211261 0.116167 BFGS: 128 16:17:44 -45.211274 0.117044 BFGS: 129 16:17:45 -45.211338 0.120130 BFGS: 130 16:17:45 -45.211478 0.124939 BFGS: 131 16:17:45 -45.211890 0.135719 BFGS: 132 16:17:46 -45.213059 0.161079 BFGS: 133 16:17:46 -45.216001 0.216525 BFGS: 134 16:17:46 -45.219465 0.305618 BFGS: 135 16:17:46 -45.226274 0.338241 BFGS: 136 16:17:46 -45.238753 0.368733 BFGS: 137 16:17:46 -45.258113 0.420315 BFGS: 138 16:17:46 -45.285280 0.471091 BFGS: 139 16:17:46 -45.321303 0.523652 BFGS: 140 16:17:46 -45.367436 0.579742 BFGS: 141 16:17:46 -45.425571 0.646197 BFGS: 142 16:17:46 -45.497088 0.719062 BFGS: 143 16:17:46 -45.583206 0.795100 BFGS: 144 16:17:46 -45.685704 0.881485 BFGS: 145 16:17:46 -45.806799 0.980361 BFGS: 146 16:17:46 -45.948945 1.147171 BFGS: 147 16:17:46 -46.114639 1.491617 BFGS: 148 16:17:46 -46.306729 1.881579 BFGS: 149 16:17:46 -46.527887 2.319014 BFGS: 150 16:17:47 -46.781109 2.805844 BFGS: 151 16:17:47 -47.069611 3.346146 BFGS: 152 16:17:47 -47.396423 3.932628 BFGS: 153 16:17:47 -47.765228 4.582923 BFGS: 154 16:17:47 -48.179742 5.265269 BFGS: 155 16:17:47 -48.641085 5.981035 BFGS: 156 16:17:47 -49.152391 6.728800 BFGS: 157 16:17:47 -49.714832 7.459626 BFGS: 158 16:17:47 -50.324298 8.151035 BFGS: 159 16:17:47 -50.974675 8.751650 BFGS: 160 16:17:47 -51.653174 9.191150 BFGS: 161 16:17:47 -52.340122 9.382407 BFGS: 162 16:17:47 -53.013630 9.247025 BFGS: 163 16:17:47 -53.657559 8.691576 BFGS: 164 16:17:47 -54.190511 7.560481 BFGS: 165 16:17:47 -54.498260 6.748986 BFGS: 166 16:17:47 -54.843926 4.914660 BFGS: 167 16:17:47 -55.061769 4.802846 BFGS: 168 16:17:47 -55.317049 5.233685 BFGS: 169 16:17:47 -55.578416 5.238613 BFGS: 170 16:17:48 -55.850393 4.955474 BFGS: 171 16:17:48 -56.110733 4.439829 BFGS: 172 16:17:48 -56.357009 3.785114 BFGS: 173 16:17:48 -56.578111 3.070048 BFGS: 174 16:17:48 -56.782002 2.352890 BFGS: 175 16:17:48 -56.969548 1.933750 BFGS: 176 16:17:48 -57.111621 1.753695 BFGS: 177 16:17:48 -57.225126 1.587439 BFGS: 178 16:17:48 -57.319755 1.438399 BFGS: 179 16:17:48 -57.401967 1.305194 BFGS: 180 16:17:48 -57.475426 1.188978 BFGS: 181 16:17:48 -57.542783 1.118719 BFGS: 182 16:17:48 -57.605649 1.039810 BFGS: 183 16:17:48 -57.665110 0.956659 BFGS: 184 16:17:48 -57.721836 0.871554 BFGS: 185 16:17:48 -57.776206 0.785773 BFGS: 186 16:17:48 -57.828390 0.700114 BFGS: 187 16:17:48 -57.878393 0.625878 BFGS: 188 16:17:48 -57.926105 0.628617 BFGS: 189 16:17:49 -57.971323 0.620280 BFGS: 190 16:17:49 -58.013771 0.608017 BFGS: 191 16:17:49 -58.053114 0.598721 BFGS: 192 16:17:49 -58.088960 0.581142 BFGS: 193 16:17:49 -58.121042 0.553955 BFGS: 194 16:17:49 -58.148794 0.516069 BFGS: 195 16:17:49 -58.171957 0.464876 BFGS: 196 16:17:49 -58.189946 0.396202 BFGS: 197 16:17:49 -58.202404 0.304424 BFGS: 198 16:17:49 -58.209015 0.176776 BFGS: 199 16:17:49 -58.210243 0.067510 BFGS: 200 16:17:49 -58.210484 0.058733 BFGS: 201 16:17:49 -58.210727 0.056823 BFGS: 202 16:17:49 -58.210751 0.036265 BFGS: 203 16:17:49 -58.210760 0.005686 BFGS: 204 16:17:49 -58.210761 0.004930 BFGS: 205 16:17:49 -58.210761 0.004784 BFGS: 206 16:17:49 -58.210762 0.003750 BFGS: 207 16:17:49 -58.210762 0.003397 BFGS: 208 16:17:49 -58.210763 0.001776 BFGS: 209 16:17:49 -58.210763 0.000766 BFGS: 210 16:17:49 -58.210763 0.000421 BFGS: 211 16:17:49 -58.210763 0.000296 BFGS: 212 16:17:49 -58.210763 0.000101 BFGS: 213 16:17:50 -58.210763 0.000037 BFGS: 214 16:17:50 -58.210763 0.000011 BFGS: 215 16:17:50 -58.210763 0.000001 BFGS: 216 16:17:50 -58.210763 0.000000 BFGS: 217 16:17:51 -58.210763 0.000000 BFGS: 218 16:17:52 -58.210763 0.000000 Minimization converged after 218 steps. Maximum force component: 6.405726416442342e-09 eV/Angstrom Maximum stress component: 4.500043326931672e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'Mg', 'Mg', 'Mg', 'Mg'] basis = [[5.00000000e-01 1.96397289e-02 8.78409904e-01] [1.00000000e+00 4.80360271e-01 3.78409904e-01] [5.00000000e-01 1.96397289e-02 6.21590096e-01] [3.46059787e-11 4.80360271e-01 1.21590096e-01] [5.00000000e-01 9.80360271e-01 1.21590096e-01] [3.46059792e-11 5.19639729e-01 6.21590096e-01] [5.00000000e-01 9.80360271e-01 3.78409904e-01] [1.00000000e+00 5.19639729e-01 8.78409904e-01] [5.77756535e-33 8.07259699e-01 2.50000000e-01] [5.00000000e-01 6.92740301e-01 7.50000000e-01] [0.00000000e+00 1.92740301e-01 7.50000000e-01] [5.00000000e-01 3.07259699e-01 2.50000000e-01]] cellpar = Cell([[3.717492946212078, 2.788007838555367e-35, 0.0], [1.2391135374477904e-34, 5.132132515614874, 0.0], [0.0, 0.0, 2.4210645382751923]]) forces = [[-9.06948260e-10 7.29210394e-10 6.40572642e-09] [ 9.06948260e-10 -7.29210394e-10 6.40572642e-09] [ 9.06948260e-10 7.29210394e-10 -6.40572642e-09] [-9.06948260e-10 -7.29210394e-10 -6.40572642e-09] [ 9.06948260e-10 -7.29210394e-10 -6.40572642e-09] [-9.06948260e-10 7.29210394e-10 -6.40572642e-09] [-9.06948260e-10 -7.29210394e-10 6.40572642e-09] [ 9.06948260e-10 7.29210394e-10 6.40572642e-09] [-5.45526183e-44 -2.25944805e-09 0.00000000e+00] [-2.74929830e-31 2.25944805e-09 2.98419244e-32] [ 5.45526183e-44 2.25944805e-09 0.00000000e+00] [ 3.66573106e-31 -2.25944805e-09 0.00000000e+00]] stress = [ 4.50004333e-10 -1.42236098e-10 -7.42253357e-11 0.00000000e+00 0.00000000e+00 -1.74101755e-44] energy per atom = -4.8508969069095675 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_oP12_60_d_c, while relaxed is A2B_oC12_63_f_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.