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 15:47:25 -151.152504 2.5093 BFGS: 1 15:47:25 -151.780639 1.3251 BFGS: 2 15:47:25 -152.032169 1.5257 BFGS: 3 15:47:25 -152.111240 1.5572 BFGS: 4 15:47:25 -152.244495 1.5766 BFGS: 5 15:47:26 -152.369378 1.5876 BFGS: 6 15:47:26 -152.488721 1.5947 BFGS: 7 15:47:26 -152.604138 1.5998 BFGS: 8 15:47:26 -152.716641 1.6037 BFGS: 9 15:47:26 -152.826909 1.6071 BFGS: 10 15:47:26 -152.935342 1.6063 BFGS: 11 15:47:26 -153.041980 1.6019 BFGS: 12 15:47:26 -153.147126 1.5978 BFGS: 13 15:47:26 -153.250997 1.5945 BFGS: 14 15:47:26 -153.353904 1.5954 BFGS: 15 15:47:26 -153.456040 1.5973 BFGS: 16 15:47:27 -153.557656 1.5996 BFGS: 17 15:47:27 -153.658868 1.6022 BFGS: 18 15:47:27 -153.759774 1.6051 BFGS: 19 15:47:27 -153.860462 1.6083 BFGS: 20 15:47:27 -153.961018 1.6119 BFGS: 21 15:47:27 -154.061521 1.6157 BFGS: 22 15:47:27 -154.162078 1.6201 BFGS: 23 15:47:27 -154.262897 1.6248 BFGS: 24 15:47:27 -154.364070 1.6294 BFGS: 25 15:47:28 -154.465653 1.6340 BFGS: 26 15:47:28 -154.567748 1.6390 BFGS: 27 15:47:28 -154.670509 1.6438 BFGS: 28 15:47:28 -154.773916 1.6472 BFGS: 29 15:47:28 -154.877853 1.6507 BFGS: 30 15:47:28 -154.982376 1.6541 BFGS: 31 15:47:28 -155.087519 1.6575 BFGS: 32 15:47:28 -155.193312 1.6606 BFGS: 33 15:47:28 -155.299775 1.6636 BFGS: 34 15:47:28 -155.406926 1.6664 BFGS: 35 15:47:29 -155.514776 1.6689 BFGS: 36 15:47:29 -155.623334 1.6711 BFGS: 37 15:47:29 -155.732590 1.6719 BFGS: 38 15:47:29 -155.842505 1.6719 BFGS: 39 15:47:29 -155.952947 1.6697 BFGS: 40 15:47:29 -156.063740 1.6672 BFGS: 41 15:47:29 -156.174906 1.6645 BFGS: 42 15:47:29 -156.286414 1.6603 BFGS: 43 15:47:30 -156.397995 1.6546 BFGS: 44 15:47:30 -156.509617 1.6485 BFGS: 45 15:47:30 -156.621287 1.6414 BFGS: 46 15:47:31 -156.732747 1.6312 BFGS: 47 15:47:31 -156.843792 1.6178 BFGS: 48 15:47:31 -156.954209 1.6035 BFGS: 49 15:47:31 -157.063940 1.5883 BFGS: 50 15:47:31 -157.172882 1.5724 BFGS: 51 15:47:31 -157.280959 1.5557 BFGS: 52 15:47:31 -157.388084 1.5382 BFGS: 53 15:47:31 -157.494175 1.5200 BFGS: 54 15:47:32 -157.599141 1.5010 BFGS: 55 15:47:32 -157.702882 1.4811 BFGS: 56 15:47:32 -157.805248 1.4605 BFGS: 57 15:47:32 -157.906121 1.4390 BFGS: 58 15:47:32 -158.005393 1.4167 BFGS: 59 15:47:33 -158.102941 1.3935 BFGS: 60 15:47:33 -158.198649 1.3695 BFGS: 61 15:47:33 -158.292390 1.3448 BFGS: 62 15:47:33 -158.383997 1.3192 BFGS: 63 15:47:33 -158.473134 1.2928 BFGS: 64 15:47:33 -158.559731 1.2651 BFGS: 65 15:47:33 -158.643706 1.2368 BFGS: 66 15:47:33 -158.724942 1.2081 BFGS: 67 15:47:33 -158.803371 1.1792 BFGS: 68 15:47:34 -158.878937 1.1501 BFGS: 69 15:47:34 -158.951618 1.1212 BFGS: 70 15:47:34 -159.021411 1.0926 BFGS: 71 15:47:34 -159.088341 1.0644 BFGS: 72 15:47:34 -159.152454 1.0369 BFGS: 73 15:47:35 -159.213823 1.0103 BFGS: 74 15:47:35 -159.272545 0.9848 BFGS: 75 15:47:35 -159.328759 0.9605 BFGS: 76 15:47:35 -159.382592 0.9373 BFGS: 77 15:47:35 -159.434168 0.9154 BFGS: 78 15:47:36 -159.483617 0.8947 BFGS: 79 15:47:37 -159.531068 0.8752 BFGS: 80 15:47:37 -159.576651 0.8568 BFGS: 81 15:47:38 -159.620484 0.8394 BFGS: 82 15:47:38 -159.662696 0.8234 BFGS: 83 15:47:39 -159.703411 0.8081 BFGS: 84 15:47:40 -159.742709 0.7933 BFGS: 85 15:47:40 -159.780532 0.7760 BFGS: 86 15:47:41 -159.816858 0.7585 BFGS: 87 15:47:41 -159.851713 0.7412 BFGS: 88 15:47:41 -159.885194 0.7239 BFGS: 89 15:47:41 -159.917342 0.7068 BFGS: 90 15:47:42 -159.948210 0.6898 BFGS: 91 15:47:42 -159.977840 0.6729 BFGS: 92 15:47:42 -160.006280 0.6560 BFGS: 93 15:47:43 -160.033576 0.6392 BFGS: 94 15:47:43 -160.059780 0.6225 BFGS: 95 15:47:43 -160.084946 0.6060 BFGS: 96 15:47:43 -160.109131 0.5896 BFGS: 97 15:47:44 -160.132397 0.5733 BFGS: 98 15:47:44 -160.154807 0.5571 BFGS: 99 15:47:44 -160.176429 0.5412 BFGS: 100 15:47:44 -160.197334 0.5369 BFGS: 101 15:47:44 -160.217595 0.5521 BFGS: 102 15:47:45 -160.237286 0.5664 BFGS: 103 15:47:46 -160.256483 0.5800 BFGS: 104 15:47:46 -160.275261 0.5927 BFGS: 105 15:47:47 -160.293752 0.6039 BFGS: 106 15:47:47 -160.311969 0.6140 BFGS: 107 15:47:47 -160.329962 0.6235 BFGS: 108 15:47:47 -160.347770 0.6316 BFGS: 109 15:47:48 -160.365379 0.6392 BFGS: 110 15:47:48 -160.382816 0.6460 BFGS: 111 15:47:48 -160.400121 0.6521 BFGS: 112 15:47:49 -160.417341 0.6577 BFGS: 113 15:47:49 -160.434487 0.6625 BFGS: 114 15:47:49 -160.451612 0.6663 BFGS: 115 15:47:50 -160.468695 0.6698 BFGS: 116 15:47:50 -160.485747 0.6728 BFGS: 117 15:47:50 -160.502777 0.6755 BFGS: 118 15:47:51 -160.519793 0.6777 BFGS: 119 15:47:51 -160.536845 0.6795 BFGS: 120 15:47:51 -160.553921 0.6811 BFGS: 121 15:47:51 -160.571016 0.6823 BFGS: 122 15:47:51 -160.588136 0.6834 BFGS: 123 15:47:52 -160.605284 0.6842 BFGS: 124 15:47:53 -160.622466 0.6846 BFGS: 125 15:47:53 -160.639679 0.6848 BFGS: 126 15:47:54 -160.656920 0.6849 BFGS: 127 15:47:54 -160.674192 0.6848 BFGS: 128 15:47:55 -160.691496 0.6846 BFGS: 129 15:47:55 -160.708832 0.6842 BFGS: 130 15:47:55 -160.726228 0.6833 BFGS: 131 15:47:56 -160.743557 0.6822 BFGS: 132 15:47:56 -160.760826 0.6810 BFGS: 133 15:47:56 -160.778027 0.6798 BFGS: 134 15:47:57 -160.795163 0.6785 BFGS: 135 15:47:57 -160.812230 0.6771 BFGS: 136 15:47:57 -160.829228 0.6758 BFGS: 137 15:47:57 -160.846154 0.6744 BFGS: 138 15:47:57 -160.863007 0.6729 BFGS: 139 15:47:57 -160.879783 0.6714 BFGS: 140 15:47:57 -160.896483 0.6698 BFGS: 141 15:47:58 -160.913102 0.6682 BFGS: 142 15:47:58 -160.929640 0.6666 BFGS: 143 15:47:58 -160.946095 0.6649 BFGS: 144 15:47:58 -160.962464 0.6631 BFGS: 145 15:47:58 -160.978747 0.6613 BFGS: 146 15:47:59 -160.994946 0.6594 BFGS: 147 15:47:59 -161.011053 0.6574 BFGS: 148 15:47:59 -161.027059 0.6554 BFGS: 149 15:48:00 -161.042967 0.6533 BFGS: 150 15:48:00 -161.058777 0.6512 BFGS: 151 15:48:00 -161.074490 0.6491 BFGS: 152 15:48:00 -161.090105 0.6470 BFGS: 153 15:48:00 -161.105623 0.6449 BFGS: 154 15:48:00 -161.121046 0.6427 BFGS: 155 15:48:01 -161.136375 0.6405 BFGS: 156 15:48:01 -161.151610 0.6384 BFGS: 157 15:48:01 -161.166754 0.6362 BFGS: 158 15:48:01 -161.181808 0.6340 BFGS: 159 15:48:02 -161.196638 0.6320 BFGS: 160 15:48:02 -161.211183 0.6293 BFGS: 161 15:48:02 -161.225473 0.6258 BFGS: 162 15:48:02 -161.239514 0.6218 BFGS: 163 15:48:03 -161.253313 0.6171 BFGS: 164 15:48:03 -161.266875 0.6119 BFGS: 165 15:48:03 -161.280206 0.6062 BFGS: 166 15:48:03 -161.293309 0.5999 BFGS: 167 15:48:03 -161.306191 0.5931 BFGS: 168 15:48:04 -161.318853 0.5859 BFGS: 169 15:48:04 -161.331302 0.5783 BFGS: 170 15:48:04 -161.343539 0.5702 BFGS: 171 15:48:04 -161.355568 0.5618 BFGS: 172 15:48:04 -161.367406 0.5527 BFGS: 173 15:48:04 -161.379045 0.5433 BFGS: 174 15:48:04 -161.390489 0.5338 BFGS: 175 15:48:04 -161.401744 0.5241 BFGS: 176 15:48:04 -161.412818 0.5143 BFGS: 177 15:48:04 -161.423717 0.5044 BFGS: 178 15:48:04 -161.434449 0.4944 BFGS: 179 15:48:04 -161.445023 0.4845 BFGS: 180 15:48:04 -161.455446 0.4745 BFGS: 181 15:48:04 -161.465727 0.4646 BFGS: 182 15:48:04 -161.475876 0.4547 BFGS: 183 15:48:04 -161.485901 0.4449 BFGS: 184 15:48:05 -161.495812 0.4352 BFGS: 185 15:48:05 -161.505619 0.4257 BFGS: 186 15:48:05 -161.515331 0.4163 BFGS: 187 15:48:05 -161.524935 0.4071 BFGS: 188 15:48:05 -161.534183 0.3984 BFGS: 189 15:48:06 -161.543143 0.3892 BFGS: 190 15:48:06 -161.551814 0.3790 BFGS: 191 15:48:06 -161.560185 0.3678 BFGS: 192 15:48:06 -161.568244 0.3556 BFGS: 193 15:48:07 -161.575980 0.3420 BFGS: 194 15:48:07 -161.583382 0.3273 BFGS: 195 15:48:07 -161.590436 0.3110 BFGS: 196 15:48:07 -161.597126 0.2933 BFGS: 197 15:48:08 -161.603435 0.2738 BFGS: 198 15:48:08 -161.609341 0.2522 BFGS: 199 15:48:08 -161.614819 0.2283 BFGS: 200 15:48:08 -161.619836 0.2014 BFGS: 201 15:48:09 -161.624356 0.1707 BFGS: 202 15:48:10 -161.628333 0.1343 BFGS: 203 15:48:10 -161.631803 0.0894 BFGS: 204 15:48:10 -161.634155 0.0445 BFGS: 205 15:48:11 -161.634918 0.0410 BFGS: 206 15:48:11 -161.635891 0.0391 BFGS: 207 15:48:11 -161.637232 0.0348 BFGS: 208 15:48:11 -161.638287 0.0403 BFGS: 209 15:48:12 -161.639025 0.0417 BFGS: 210 15:48:12 -161.639388 0.0382 BFGS: 211 15:48:13 -161.639522 0.0327 BFGS: 212 15:48:13 -161.639761 0.0278 BFGS: 213 15:48:13 -161.640072 0.0292 BFGS: 214 15:48:14 -161.640793 0.0332 BFGS: 215 15:48:15 -161.641749 0.0478 BFGS: 216 15:48:15 -161.642658 0.0480 BFGS: 217 15:48:15 -161.643215 0.0243 BFGS: 218 15:48:15 -161.643334 0.0250 BFGS: 219 15:48:15 -161.643408 0.0248 BFGS: 220 15:48:16 -161.643647 0.0216 BFGS: 221 15:48:16 -161.643886 0.0188 BFGS: 222 15:48:16 -161.644010 0.0109 BFGS: 223 15:48:17 -161.644038 0.0063 BFGS: 224 15:48:17 -161.644043 0.0058 BFGS: 225 15:48:17 -161.644047 0.0069 BFGS: 226 15:48:17 -161.644061 0.0087 BFGS: 227 15:48:17 -161.644087 0.0103 BFGS: 228 15:48:17 -161.644130 0.0121 BFGS: 229 15:48:18 -161.644172 0.0123 BFGS: 230 15:48:18 -161.644195 0.0145 BFGS: 231 15:48:18 -161.644209 0.0157 BFGS: 232 15:48:18 -161.644228 0.0159 BFGS: 233 15:48:18 -161.644265 0.0146 BFGS: 234 15:48:18 -161.644325 0.0124 BFGS: 235 15:48:19 -161.644383 0.0106 BFGS: 236 15:48:19 -161.644407 0.0044 BFGS: 237 15:48:19 -161.644410 0.0008 BFGS: 238 15:48:19 -161.644410 0.0000 BFGS: 239 15:48:20 -161.644410 0.0000 BFGS: 240 15:48:20 -161.644410 0.0000 BFGS: 241 15:48:20 -161.644410 0.0000 BFGS: 242 15:48:20 -161.644410 0.0000 BFGS: 243 15:48:20 -161.644410 0.0000 Minimization converged after 243 steps. Maximum force component: 6.2190106960664446e-09 eV/Angstrom Maximum stress component: 1.728907402665701e-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 1.03408863e-33] [7.50000000e-01 7.50000000e-01 1.00751350e-33] [7.50000000e-01 2.50000000e-01 5.01770876e-34] [2.50000000e-01 7.50000000e-01 3.37218840e-34] [7.96920353e-01 0.00000000e+00 1.02584841e-35] [2.03079647e-01 3.21721267e-37 8.51859749e-36] [7.03079647e-01 5.00000000e-01 0.00000000e+00] [2.96920353e-01 5.00000000e-01 0.00000000e+00] [8.38194989e-01 3.99782013e-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] [5.08217636e-37 1.65583605e-01 3.03970901e-36] [9.55089160e-38 8.34416395e-01 1.13200328e-35] [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 6.00082228e-11] [8.48038328e-01 1.37000114e-01 6.00082236e-11] [6.51961672e-01 6.37000114e-01 6.00082227e-11] [3.48038328e-01 3.62999886e-01 6.00082228e-11] [3.48038328e-01 6.37000114e-01 1.00000000e+00] [6.51961672e-01 3.62999886e-01 1.00000000e+00]] cellpar = Cell([10.078188749204756, 10.610544963205909, 5.483679388618572]) forces = [[ 0.00000000e+00 -4.18512205e-30 0.00000000e+00] [ 0.00000000e+00 8.37024410e-30 0.00000000e+00] [-3.97514455e-30 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 -4.18512205e-30 0.00000000e+00] [-6.21901070e-09 0.00000000e+00 -5.40732536e-31] [ 6.21901070e-09 0.00000000e+00 -5.40732536e-31] [ 6.21901070e-09 0.00000000e+00 2.70366268e-31] [-6.21901070e-09 0.00000000e+00 2.70366268e-31] [-1.99818087e-09 0.00000000e+00 -2.70366268e-31] [ 1.99818087e-09 0.00000000e+00 -2.70366268e-31] [ 1.99818087e-09 0.00000000e+00 1.35183134e-31] [-1.99818087e-09 0.00000000e+00 6.75915670e-32] [ 0.00000000e+00 1.91374194e-09 1.35183134e-31] [ 0.00000000e+00 -1.91374194e-09 1.35183134e-31] [ 0.00000000e+00 -1.91374194e-09 -6.75915670e-32] [ 0.00000000e+00 1.91374194e-09 -6.75915670e-32] [ 2.90868585e-09 -1.37217988e-09 1.46693888e-10] [-2.90868585e-09 1.37217988e-09 1.46693888e-10] [-2.90868585e-09 -1.37217988e-09 -1.46693888e-10] [ 2.90868585e-09 1.37217988e-09 -1.46693888e-10] [-2.90868585e-09 1.37217988e-09 -1.46693888e-10] [ 2.90868585e-09 -1.37217988e-09 -1.46693888e-10] [ 2.90868585e-09 1.37217988e-09 1.46693888e-10] [-2.90868585e-09 -1.37217988e-09 1.46693888e-10]] stress = [-1.43146938e-10 -1.72890740e-10 6.59522236e-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.