element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP24_50_eghi_m Parameter names: ['a', 'b/a', 'c/a', 'x2', 'x3', 'y4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.7447', '1.1243725', '0.44383455', '0.95000391', '0.10563518', '0.38556621', '0.076023197', '0.14213563', '0.84560683'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.25 0.25 0. ] [0.70000391 0. 0. ] [0.85563518 0. 0.5 ] [0. 0.13556621 0. ] [0.8260232 0.89213563 0.84560683]] spacegroup = 50 cell = [[8.7447, 0, 0], [0, 9.8323, 0], [0, 0, 3.8812]] ========================================= Step Time Energy fmax BFGS: 0 17:02:19 -151.152504 2.509335 BFGS: 1 17:02:19 -151.780639 1.325100 BFGS: 2 17:02:19 -152.032169 1.525695 BFGS: 3 17:02:19 -152.111240 1.557248 BFGS: 4 17:02:19 -152.244495 1.576621 BFGS: 5 17:02:19 -152.369378 1.587588 BFGS: 6 17:02:19 -152.488721 1.594740 BFGS: 7 17:02:19 -152.604138 1.599817 BFGS: 8 17:02:20 -152.716641 1.603740 BFGS: 9 17:02:20 -152.826909 1.607052 BFGS: 10 17:02:20 -152.935342 1.606350 BFGS: 11 17:02:20 -153.041980 1.601859 BFGS: 12 17:02:20 -153.147126 1.597759 BFGS: 13 17:02:20 -153.250997 1.594509 BFGS: 14 17:02:20 -153.353904 1.595370 BFGS: 15 17:02:20 -153.456040 1.597326 BFGS: 16 17:02:20 -153.557656 1.599596 BFGS: 17 17:02:20 -153.658868 1.602184 BFGS: 18 17:02:21 -153.759774 1.605096 BFGS: 19 17:02:21 -153.860462 1.608331 BFGS: 20 17:02:21 -153.961018 1.611880 BFGS: 21 17:02:21 -154.061521 1.615728 BFGS: 22 17:02:22 -154.162078 1.620117 BFGS: 23 17:02:22 -154.262897 1.624754 BFGS: 24 17:02:23 -154.364070 1.629396 BFGS: 25 17:02:23 -154.465653 1.634003 BFGS: 26 17:02:24 -154.567748 1.638972 BFGS: 27 17:02:25 -154.670509 1.643802 BFGS: 28 17:02:25 -154.773916 1.647197 BFGS: 29 17:02:26 -154.877853 1.650708 BFGS: 30 17:02:27 -154.982376 1.654143 BFGS: 31 17:02:28 -155.087519 1.657471 BFGS: 32 17:02:28 -155.193312 1.660641 BFGS: 33 17:02:29 -155.299775 1.663619 BFGS: 34 17:02:29 -155.406926 1.666375 BFGS: 35 17:02:29 -155.514776 1.668883 BFGS: 36 17:02:30 -155.623334 1.671118 BFGS: 37 17:02:30 -155.732590 1.671882 BFGS: 38 17:02:30 -155.842505 1.671881 BFGS: 39 17:02:31 -155.952947 1.669655 BFGS: 40 17:02:31 -156.063740 1.667194 BFGS: 41 17:02:31 -156.174906 1.664517 BFGS: 42 17:02:32 -156.286414 1.660274 BFGS: 43 17:02:32 -156.397995 1.654610 BFGS: 44 17:02:33 -156.509617 1.648550 BFGS: 45 17:02:34 -156.621287 1.641364 BFGS: 46 17:02:34 -156.732747 1.631231 BFGS: 47 17:02:35 -156.843792 1.617765 BFGS: 48 17:02:35 -156.954209 1.603469 BFGS: 49 17:02:36 -157.063940 1.588322 BFGS: 50 17:02:36 -157.172882 1.572391 BFGS: 51 17:02:36 -157.280959 1.555696 BFGS: 52 17:02:37 -157.388084 1.538232 BFGS: 53 17:02:37 -157.494175 1.519993 BFGS: 54 17:02:37 -157.599141 1.500962 BFGS: 55 17:02:37 -157.702882 1.481123 BFGS: 56 17:02:37 -157.805248 1.460491 BFGS: 57 17:02:37 -157.906121 1.439022 BFGS: 58 17:02:37 -158.005393 1.416679 BFGS: 59 17:02:37 -158.102941 1.393504 BFGS: 60 17:02:37 -158.198649 1.369517 BFGS: 61 17:02:37 -158.292390 1.344756 BFGS: 62 17:02:37 -158.383997 1.319210 BFGS: 63 17:02:37 -158.473134 1.292773 BFGS: 64 17:02:37 -158.559731 1.265123 BFGS: 65 17:02:37 -158.643706 1.236843 BFGS: 66 17:02:37 -158.724942 1.208129 BFGS: 67 17:02:37 -158.803371 1.179168 BFGS: 68 17:02:38 -158.878937 1.150132 BFGS: 69 17:02:38 -158.951618 1.121205 BFGS: 70 17:02:38 -159.021411 1.092573 BFGS: 71 17:02:38 -159.088341 1.064422 BFGS: 72 17:02:38 -159.152454 1.036929 BFGS: 73 17:02:38 -159.213823 1.010261 BFGS: 74 17:02:38 -159.272545 0.984776 BFGS: 75 17:02:38 -159.328759 0.960473 BFGS: 76 17:02:38 -159.382592 0.937333 BFGS: 77 17:02:38 -159.434168 0.915406 BFGS: 78 17:02:39 -159.483617 0.894703 BFGS: 79 17:02:39 -159.531068 0.875196 BFGS: 80 17:02:39 -159.576651 0.856812 BFGS: 81 17:02:39 -159.620484 0.839432 BFGS: 82 17:02:39 -159.662696 0.823415 BFGS: 83 17:02:39 -159.703411 0.808140 BFGS: 84 17:02:39 -159.742709 0.793320 BFGS: 85 17:02:39 -159.780532 0.776010 BFGS: 86 17:02:39 -159.816858 0.758536 BFGS: 87 17:02:39 -159.851713 0.741222 BFGS: 88 17:02:40 -159.885194 0.723931 BFGS: 89 17:02:40 -159.917342 0.706836 BFGS: 90 17:02:40 -159.948210 0.689797 BFGS: 91 17:02:40 -159.977840 0.672852 BFGS: 92 17:02:40 -160.006280 0.655985 BFGS: 93 17:02:41 -160.033576 0.639212 BFGS: 94 17:02:41 -160.059780 0.622539 BFGS: 95 17:02:41 -160.084946 0.605982 BFGS: 96 17:02:41 -160.109131 0.589552 BFGS: 97 17:02:41 -160.132397 0.573267 BFGS: 98 17:02:41 -160.154807 0.557139 BFGS: 99 17:02:41 -160.176429 0.541187 BFGS: 100 17:02:41 -160.197334 0.536945 BFGS: 101 17:02:42 -160.217595 0.552069 BFGS: 102 17:02:42 -160.237286 0.566415 BFGS: 103 17:02:42 -160.256483 0.579959 BFGS: 104 17:02:42 -160.275261 0.592682 BFGS: 105 17:02:42 -160.293752 0.603869 BFGS: 106 17:02:42 -160.311969 0.613987 BFGS: 107 17:02:42 -160.329962 0.623463 BFGS: 108 17:02:42 -160.347770 0.631618 BFGS: 109 17:02:42 -160.365379 0.639162 BFGS: 110 17:02:42 -160.382816 0.646022 BFGS: 111 17:02:43 -160.400121 0.652110 BFGS: 112 17:02:43 -160.417341 0.657691 BFGS: 113 17:02:43 -160.434487 0.662463 BFGS: 114 17:02:43 -160.451612 0.666332 BFGS: 115 17:02:43 -160.468695 0.669779 BFGS: 116 17:02:44 -160.485747 0.672817 BFGS: 117 17:02:44 -160.502777 0.675465 BFGS: 118 17:02:44 -160.519793 0.677728 BFGS: 119 17:02:45 -160.536845 0.679524 BFGS: 120 17:02:45 -160.553921 0.681055 BFGS: 121 17:02:46 -160.571016 0.682325 BFGS: 122 17:02:46 -160.588136 0.683384 BFGS: 123 17:02:46 -160.605284 0.684225 BFGS: 124 17:02:46 -160.622466 0.684636 BFGS: 125 17:02:47 -160.639679 0.684799 BFGS: 126 17:02:47 -160.656920 0.684875 BFGS: 127 17:02:47 -160.674192 0.684774 BFGS: 128 17:02:48 -160.691496 0.684576 BFGS: 129 17:02:48 -160.708832 0.684244 BFGS: 130 17:02:48 -160.726228 0.683262 BFGS: 131 17:02:48 -160.743557 0.682184 BFGS: 132 17:02:48 -160.760826 0.680951 BFGS: 133 17:02:49 -160.778027 0.679760 BFGS: 134 17:02:49 -160.795163 0.678453 BFGS: 135 17:02:49 -160.812230 0.677147 BFGS: 136 17:02:49 -160.829228 0.675764 BFGS: 137 17:02:49 -160.846154 0.674355 BFGS: 138 17:02:49 -160.863007 0.672887 BFGS: 139 17:02:49 -160.879783 0.671381 BFGS: 140 17:02:49 -160.896483 0.669822 BFGS: 141 17:02:49 -160.913102 0.668218 BFGS: 142 17:02:49 -160.929640 0.666563 BFGS: 143 17:02:49 -160.946095 0.664860 BFGS: 144 17:02:50 -160.962464 0.663105 BFGS: 145 17:02:50 -160.978747 0.661302 BFGS: 146 17:02:50 -160.994946 0.659446 BFGS: 147 17:02:50 -161.011053 0.657422 BFGS: 148 17:02:50 -161.027059 0.655369 BFGS: 149 17:02:50 -161.042967 0.653296 BFGS: 150 17:02:51 -161.058777 0.651208 BFGS: 151 17:02:51 -161.074490 0.649104 BFGS: 152 17:02:51 -161.090105 0.646985 BFGS: 153 17:02:51 -161.105623 0.644851 BFGS: 154 17:02:51 -161.121046 0.642703 BFGS: 155 17:02:51 -161.136375 0.640540 BFGS: 156 17:02:52 -161.151610 0.638363 BFGS: 157 17:02:52 -161.166754 0.636174 BFGS: 158 17:02:52 -161.181808 0.633976 BFGS: 159 17:02:52 -161.196638 0.632020 BFGS: 160 17:02:52 -161.211183 0.629319 BFGS: 161 17:02:52 -161.225473 0.625829 BFGS: 162 17:02:52 -161.239514 0.621803 BFGS: 163 17:02:53 -161.253313 0.617133 BFGS: 164 17:02:53 -161.266875 0.611925 BFGS: 165 17:02:53 -161.280206 0.606157 BFGS: 166 17:02:53 -161.293309 0.599887 BFGS: 167 17:02:53 -161.306191 0.593124 BFGS: 168 17:02:53 -161.318853 0.585908 BFGS: 169 17:02:53 -161.331302 0.578262 BFGS: 170 17:02:53 -161.343539 0.570220 BFGS: 171 17:02:54 -161.355568 0.561809 BFGS: 172 17:02:54 -161.367406 0.552723 BFGS: 173 17:02:54 -161.379045 0.543345 BFGS: 174 17:02:54 -161.390489 0.533789 BFGS: 175 17:02:54 -161.401744 0.524090 BFGS: 176 17:02:54 -161.412818 0.514276 BFGS: 177 17:02:54 -161.423717 0.504381 BFGS: 178 17:02:54 -161.434449 0.494434 BFGS: 179 17:02:54 -161.445023 0.484464 BFGS: 180 17:02:55 -161.455446 0.474499 BFGS: 181 17:02:55 -161.465727 0.464566 BFGS: 182 17:02:55 -161.475876 0.454692 BFGS: 183 17:02:55 -161.485901 0.444901 BFGS: 184 17:02:55 -161.495812 0.435218 BFGS: 185 17:02:55 -161.505619 0.425664 BFGS: 186 17:02:55 -161.515331 0.416260 BFGS: 187 17:02:55 -161.524935 0.407094 BFGS: 188 17:02:55 -161.534183 0.398429 BFGS: 189 17:02:55 -161.543143 0.389195 BFGS: 190 17:02:55 -161.551814 0.379048 BFGS: 191 17:02:55 -161.560185 0.367828 BFGS: 192 17:02:55 -161.568244 0.355552 BFGS: 193 17:02:55 -161.575980 0.342032 BFGS: 194 17:02:56 -161.583382 0.327257 BFGS: 195 17:02:56 -161.590436 0.311039 BFGS: 196 17:02:56 -161.597126 0.293285 BFGS: 197 17:02:56 -161.603435 0.273758 BFGS: 198 17:02:56 -161.609341 0.252233 BFGS: 199 17:02:56 -161.614819 0.228306 BFGS: 200 17:02:56 -161.619836 0.201441 BFGS: 201 17:02:56 -161.624356 0.170680 BFGS: 202 17:02:57 -161.628333 0.134260 BFGS: 203 17:02:57 -161.631803 0.089434 BFGS: 204 17:02:57 -161.634155 0.044467 BFGS: 205 17:02:57 -161.634918 0.040997 BFGS: 206 17:02:57 -161.635891 0.039093 BFGS: 207 17:02:57 -161.637232 0.034757 BFGS: 208 17:02:57 -161.638287 0.040313 BFGS: 209 17:02:58 -161.639025 0.041677 BFGS: 210 17:02:58 -161.639388 0.038160 BFGS: 211 17:02:58 -161.639522 0.032719 BFGS: 212 17:02:58 -161.639761 0.027779 BFGS: 213 17:02:58 -161.640072 0.029235 BFGS: 214 17:02:58 -161.640793 0.033192 BFGS: 215 17:02:59 -161.641749 0.047755 BFGS: 216 17:02:59 -161.642658 0.047951 BFGS: 217 17:02:59 -161.643215 0.024321 BFGS: 218 17:02:59 -161.643334 0.024996 BFGS: 219 17:03:00 -161.643408 0.024799 BFGS: 220 17:03:00 -161.643647 0.021644 BFGS: 221 17:03:00 -161.643886 0.018810 BFGS: 222 17:03:00 -161.644010 0.010931 BFGS: 223 17:03:00 -161.644038 0.006318 BFGS: 224 17:03:00 -161.644043 0.005761 BFGS: 225 17:03:01 -161.644047 0.006857 BFGS: 226 17:03:01 -161.644061 0.008733 BFGS: 227 17:03:01 -161.644087 0.010305 BFGS: 228 17:03:01 -161.644130 0.012097 BFGS: 229 17:03:01 -161.644172 0.012322 BFGS: 230 17:03:01 -161.644195 0.014482 BFGS: 231 17:03:02 -161.644209 0.015682 BFGS: 232 17:03:02 -161.644228 0.015872 BFGS: 233 17:03:02 -161.644265 0.014602 BFGS: 234 17:03:02 -161.644325 0.012393 BFGS: 235 17:03:02 -161.644383 0.010558 BFGS: 236 17:03:02 -161.644407 0.004410 BFGS: 237 17:03:02 -161.644410 0.000751 BFGS: 238 17:03:03 -161.644410 0.000049 BFGS: 239 17:03:03 -161.644410 0.000024 BFGS: 240 17:03:03 -161.644410 0.000011 BFGS: 241 17:03:03 -161.644410 0.000003 BFGS: 242 17:03:03 -161.644410 0.000000 BFGS: 243 17:03:03 -161.644410 0.000000 Minimization converged after 243 steps. Maximum force component: 6.218966976264361e-09 eV/Angstrom Maximum stress component: 1.7289005451563247e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 2.50000000e-01 4.30723010e-34] [7.50000000e-01 7.50000000e-01 4.88007599e-34] [7.50000000e-01 2.50000000e-01 6.14276154e-35] [2.50000000e-01 7.50000000e-01 1.23622316e-34] [7.96920353e-01 1.35023434e-35 0.00000000e+00] [2.03079647e-01 0.00000000e+00 0.00000000e+00] [7.03079647e-01 5.00000000e-01 0.00000000e+00] [2.96920353e-01 5.00000000e-01 6.22673363e-37] [8.38194989e-01 6.38062696e-36 5.00000000e-01] [1.61805011e-01 0.00000000e+00 5.00000000e-01] [6.61805011e-01 5.00000000e-01 5.00000000e-01] [3.38194989e-01 5.00000000e-01 5.00000000e-01] [6.47669837e-38 1.65583605e-01 2.17557142e-35] [0.00000000e+00 8.34416395e-01 9.76433146e-36] [5.00000000e-01 3.34416395e-01 0.00000000e+00] [5.00000000e-01 6.65583605e-01 0.00000000e+00] [8.48038328e-01 8.62999886e-01 1.00000000e+00] [1.51961672e-01 1.37000114e-01 1.00000000e+00] [1.51961672e-01 8.62999886e-01 6.00080735e-11] [8.48038328e-01 1.37000114e-01 6.00080722e-11] [6.51961672e-01 6.37000114e-01 6.00080728e-11] [3.48038328e-01 3.62999886e-01 6.00080729e-11] [3.48038328e-01 6.37000114e-01 1.00000000e+00] [6.51961672e-01 3.62999886e-01 1.00000000e+00]] cellpar = Cell([10.078188749204758, 10.610544963205907, 5.483679388618574]) forces = [[ 0.00000000e+00 1.67404882e-29 1.35183134e-31] [ 0.00000000e+00 0.00000000e+00 1.35183134e-31] [-1.98757227e-30 -2.09256103e-29 -6.75915670e-32] [ 3.97514455e-30 8.37024410e-30 -6.75915670e-32] [-6.21896698e-09 0.00000000e+00 2.70366268e-31] [ 6.21896698e-09 0.00000000e+00 2.70366268e-31] [ 6.21896698e-09 0.00000000e+00 2.70366268e-31] [-6.21896698e-09 0.00000000e+00 2.70366268e-31] [-1.99818777e-09 0.00000000e+00 3.37957835e-32] [ 1.99818777e-09 0.00000000e+00 6.75915670e-32] [ 1.99818777e-09 0.00000000e+00 0.00000000e+00] [-1.99818777e-09 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 1.91376449e-09 -1.35183134e-31] [ 0.00000000e+00 -1.91376449e-09 -1.35183134e-31] [ 0.00000000e+00 -1.91376449e-09 6.75915670e-32] [ 0.00000000e+00 1.91376449e-09 6.75915670e-32] [ 2.90871144e-09 -1.37200746e-09 1.46693413e-10] [-2.90871144e-09 1.37200746e-09 1.46693413e-10] [-2.90871144e-09 -1.37200746e-09 -1.46693413e-10] [ 2.90871144e-09 1.37200746e-09 -1.46693413e-10] [-2.90871144e-09 1.37200746e-09 -1.46693413e-10] [ 2.90871144e-09 -1.37200746e-09 -1.46693413e-10] [ 2.90871144e-09 1.37200746e-09 1.46693413e-10] [-2.90871144e-09 -1.37200746e-09 1.46693413e-10]] stress = [-1.43147557e-10 -1.72890055e-10 6.59598960e-13 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.735183769957277 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_oP24_50_eghi_m, while relaxed is A2B_oC24_65_eghi_p. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.