element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP24_125_efk_m Parameter names: ['a', 'c/a', 'x3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.7144', '0.4394713', '0.93832935', '0.39915787', '0.83208153'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.25 0.25 0. ] [0.25 0.25 0.5 ] [0.68832935 0. 0. ] [0.64915787 0.14915787 0.83208153]] spacegroup = 125 cell = [[9.7144, 0, 0], [0, 9.7144, 0], [0, 0, 4.2692]] ========================================= Step Time Energy fmax BFGS: 0 18:48:45 -139.103433 5.5437 BFGS: 1 18:48:45 -140.901851 5.7306 BFGS: 2 18:48:45 -141.722712 5.7830 BFGS: 3 18:48:45 -142.405912 5.7920 BFGS: 4 18:48:45 -143.017500 5.7811 BFGS: 5 18:48:45 -143.570181 5.7569 BFGS: 6 18:48:45 -144.074281 5.7222 BFGS: 7 18:48:45 -144.540037 5.6788 BFGS: 8 18:48:45 -144.976113 5.6282 BFGS: 9 18:48:45 -145.388890 5.5666 BFGS: 10 18:48:45 -145.782850 5.5002 BFGS: 11 18:48:45 -146.161604 5.4301 BFGS: 12 18:48:45 -146.527860 5.3572 BFGS: 13 18:48:45 -146.883629 5.2822 BFGS: 14 18:48:45 -147.230404 5.2056 BFGS: 15 18:48:45 -147.569299 5.1277 BFGS: 16 18:48:45 -147.901148 5.0491 BFGS: 17 18:48:45 -148.226578 4.9699 BFGS: 18 18:48:45 -148.546064 4.8903 BFGS: 19 18:48:45 -148.859960 4.8106 BFGS: 20 18:48:45 -149.168293 4.7260 BFGS: 21 18:48:45 -149.470688 4.6409 BFGS: 22 18:48:45 -149.767380 4.5561 BFGS: 23 18:48:45 -150.058544 4.4715 BFGS: 24 18:48:45 -150.344297 4.3874 BFGS: 25 18:48:45 -150.624718 4.3038 BFGS: 26 18:48:45 -150.899864 4.2206 BFGS: 27 18:48:45 -151.169772 4.1381 BFGS: 28 18:48:45 -151.434470 4.0563 BFGS: 29 18:48:45 -151.693974 3.9750 BFGS: 30 18:48:45 -151.948297 3.8945 BFGS: 31 18:48:45 -152.197447 3.8148 BFGS: 32 18:48:45 -152.441429 3.7358 BFGS: 33 18:48:45 -152.680252 3.6576 BFGS: 34 18:48:45 -152.913922 3.5802 BFGS: 35 18:48:45 -153.142451 3.5036 BFGS: 36 18:48:45 -153.365853 3.4280 BFGS: 37 18:48:45 -153.584146 3.3533 BFGS: 38 18:48:45 -153.797303 3.2770 BFGS: 39 18:48:45 -154.005048 3.1992 BFGS: 40 18:48:45 -154.207358 3.1225 BFGS: 41 18:48:45 -154.404252 3.0469 BFGS: 42 18:48:45 -154.595797 2.9725 BFGS: 43 18:48:45 -154.782093 2.8999 BFGS: 44 18:48:45 -154.963321 2.8287 BFGS: 45 18:48:45 -155.139578 2.7588 BFGS: 46 18:48:45 -155.310948 2.6902 BFGS: 47 18:48:45 -155.477552 2.6237 BFGS: 48 18:48:45 -155.639572 2.5586 BFGS: 49 18:48:45 -155.797111 2.4951 BFGS: 50 18:48:45 -155.950264 2.4330 BFGS: 51 18:48:45 -156.099131 2.3724 BFGS: 52 18:48:45 -156.243817 2.3134 BFGS: 53 18:48:45 -156.384430 2.2560 BFGS: 54 18:48:45 -156.521082 2.2001 BFGS: 55 18:48:45 -156.653887 2.1457 BFGS: 56 18:48:45 -156.782957 2.0928 BFGS: 57 18:48:45 -156.908402 2.0413 BFGS: 58 18:48:45 -157.030328 1.9912 BFGS: 59 18:48:45 -157.148834 1.9424 BFGS: 60 18:48:45 -157.264011 1.8947 BFGS: 61 18:48:45 -157.375942 1.8482 BFGS: 62 18:48:45 -157.484702 1.8025 BFGS: 63 18:48:46 -157.590355 1.7578 BFGS: 64 18:48:46 -157.693029 1.7175 BFGS: 65 18:48:46 -157.792965 1.6796 BFGS: 66 18:48:46 -157.890224 1.6423 BFGS: 67 18:48:46 -157.984878 1.6070 BFGS: 68 18:48:46 -158.077076 1.5736 BFGS: 69 18:48:46 -158.166881 1.5408 BFGS: 70 18:48:46 -158.254342 1.5086 BFGS: 71 18:48:46 -158.339501 1.4771 BFGS: 72 18:48:46 -158.422403 1.4461 BFGS: 73 18:48:46 -158.503119 1.4157 BFGS: 74 18:48:46 -158.581768 1.3859 BFGS: 75 18:48:46 -158.658384 1.3566 BFGS: 76 18:48:46 -158.733000 1.3279 BFGS: 77 18:48:46 -158.805649 1.2997 BFGS: 78 18:48:46 -158.876368 1.2720 BFGS: 79 18:48:46 -158.945152 1.2417 BFGS: 80 18:48:46 -159.011940 1.2106 BFGS: 81 18:48:46 -159.076729 1.1781 BFGS: 82 18:48:46 -159.139502 1.1458 BFGS: 83 18:48:46 -159.200289 1.1141 BFGS: 84 18:48:46 -159.259121 1.0828 BFGS: 85 18:48:46 -159.316030 1.0521 BFGS: 86 18:48:46 -159.371046 1.0218 BFGS: 87 18:48:46 -159.424199 0.9920 BFGS: 88 18:48:46 -159.475519 0.9627 BFGS: 89 18:48:46 -159.525037 0.9338 BFGS: 90 18:48:46 -159.572783 0.9053 BFGS: 91 18:48:46 -159.618786 0.8773 BFGS: 92 18:48:46 -159.663075 0.8496 BFGS: 93 18:48:46 -159.705681 0.8224 BFGS: 94 18:48:46 -159.746632 0.7956 BFGS: 95 18:48:46 -159.785958 0.7691 BFGS: 96 18:48:46 -159.823689 0.7430 BFGS: 97 18:48:46 -159.859855 0.7173 BFGS: 98 18:48:46 -159.894632 0.6974 BFGS: 99 18:48:46 -159.928644 0.6816 BFGS: 100 18:48:46 -159.962011 0.6664 BFGS: 101 18:48:46 -159.994779 0.6518 BFGS: 102 18:48:46 -160.026992 0.6378 BFGS: 103 18:48:46 -160.058688 0.6243 BFGS: 104 18:48:46 -160.089900 0.6113 BFGS: 105 18:48:46 -160.120660 0.5988 BFGS: 106 18:48:46 -160.150997 0.5867 BFGS: 107 18:48:46 -160.180937 0.5750 BFGS: 108 18:48:46 -160.210506 0.5638 BFGS: 109 18:48:46 -160.239725 0.5530 BFGS: 110 18:48:46 -160.268617 0.5425 BFGS: 111 18:48:46 -160.297200 0.5325 BFGS: 112 18:48:46 -160.325493 0.5227 BFGS: 113 18:48:46 -160.353512 0.5134 BFGS: 114 18:48:46 -160.381273 0.5043 BFGS: 115 18:48:46 -160.408792 0.4956 BFGS: 116 18:48:46 -160.436081 0.4871 BFGS: 117 18:48:46 -160.463154 0.4790 BFGS: 118 18:48:46 -160.490022 0.4711 BFGS: 119 18:48:46 -160.516697 0.4635 BFGS: 120 18:48:46 -160.543188 0.4562 BFGS: 121 18:48:46 -160.569505 0.4491 BFGS: 122 18:48:46 -160.595656 0.4423 BFGS: 123 18:48:46 -160.621649 0.4357 BFGS: 124 18:48:46 -160.647491 0.4293 BFGS: 125 18:48:46 -160.673188 0.4231 BFGS: 126 18:48:46 -160.698744 0.4172 BFGS: 127 18:48:46 -160.724165 0.4114 BFGS: 128 18:48:46 -160.749453 0.4059 BFGS: 129 18:48:46 -160.774611 0.4005 BFGS: 130 18:48:46 -160.799417 0.3877 BFGS: 131 18:48:46 -160.823185 0.3697 BFGS: 132 18:48:46 -160.845790 0.3518 BFGS: 133 18:48:46 -160.867244 0.3342 BFGS: 134 18:48:46 -160.887563 0.3166 BFGS: 135 18:48:46 -160.906759 0.2993 BFGS: 136 18:48:46 -160.924847 0.2821 BFGS: 137 18:48:46 -160.941841 0.2651 BFGS: 138 18:48:46 -160.957758 0.2634 BFGS: 139 18:48:46 -160.972702 0.2695 BFGS: 140 18:48:46 -160.986974 0.2755 BFGS: 141 18:48:46 -161.000595 0.2814 BFGS: 142 18:48:46 -161.013578 0.2871 BFGS: 143 18:48:46 -161.025940 0.2927 BFGS: 144 18:48:46 -161.037697 0.2981 BFGS: 145 18:48:46 -161.048870 0.3033 BFGS: 146 18:48:46 -161.059477 0.3082 BFGS: 147 18:48:46 -161.069540 0.3127 BFGS: 148 18:48:46 -161.079084 0.3169 BFGS: 149 18:48:46 -161.088134 0.3206 BFGS: 150 18:48:46 -161.096717 0.3239 BFGS: 151 18:48:46 -161.104863 0.3265 BFGS: 152 18:48:46 -161.112602 0.3285 BFGS: 153 18:48:46 -161.119968 0.3299 BFGS: 154 18:48:46 -161.126994 0.3304 BFGS: 155 18:48:46 -161.133715 0.3301 BFGS: 156 18:48:46 -161.140167 0.3288 BFGS: 157 18:48:46 -161.146385 0.3265 BFGS: 158 18:48:46 -161.152402 0.3230 BFGS: 159 18:48:46 -161.158253 0.3184 BFGS: 160 18:48:46 -161.163966 0.3124 BFGS: 161 18:48:46 -161.169570 0.3050 BFGS: 162 18:48:46 -161.175085 0.2961 BFGS: 163 18:48:46 -161.180529 0.2855 BFGS: 164 18:48:46 -161.185912 0.2731 BFGS: 165 18:48:46 -161.191237 0.2588 BFGS: 166 18:48:46 -161.196498 0.2424 BFGS: 167 18:48:46 -161.201676 0.2237 BFGS: 168 18:48:46 -161.206745 0.2024 BFGS: 169 18:48:46 -161.211657 0.1782 BFGS: 170 18:48:46 -161.216348 0.1505 BFGS: 171 18:48:46 -161.220727 0.1187 BFGS: 172 18:48:46 -161.224657 0.0858 BFGS: 173 18:48:46 -161.227919 0.0823 BFGS: 174 18:48:46 -161.229794 0.0740 BFGS: 175 18:48:46 -161.230451 0.0679 BFGS: 176 18:48:46 -161.231646 0.0544 BFGS: 177 18:48:46 -161.232205 0.0444 BFGS: 178 18:48:46 -161.232400 0.0401 BFGS: 179 18:48:46 -161.232650 0.0366 BFGS: 180 18:48:46 -161.233327 0.0298 BFGS: 181 18:48:46 -161.234609 0.0291 BFGS: 182 18:48:46 -161.236231 0.0297 BFGS: 183 18:48:46 -161.237370 0.0320 BFGS: 184 18:48:46 -161.238302 0.0308 BFGS: 185 18:48:46 -161.239035 0.0268 BFGS: 186 18:48:46 -161.239551 0.0204 BFGS: 187 18:48:46 -161.239831 0.0115 BFGS: 188 18:48:46 -161.239881 0.0039 BFGS: 189 18:48:46 -161.239882 0.0023 BFGS: 190 18:48:46 -161.239883 0.0001 BFGS: 191 18:48:46 -161.239883 0.0000 BFGS: 192 18:48:46 -161.239883 0.0000 BFGS: 193 18:48:46 -161.239883 0.0000 BFGS: 194 18:48:46 -161.239883 0.0000 BFGS: 195 18:48:46 -161.239883 0.0000 BFGS: 196 18:48:46 -161.239883 0.0000 Minimization converged after 196 steps. Maximum force component: 2.2026102458323594e-09 eV/Angstrom Maximum stress component: 7.692633891660963e-11 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 2.63580016e-34] [7.50000000e-01 7.50000000e-01 7.38024046e-33] [7.50000000e-01 2.50000000e-01 2.63580016e-34] [2.50000000e-01 7.50000000e-01 7.38024046e-33] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 5.00000000e-01] [6.78412535e-01 3.77484532e-32 0.00000000e+00] [3.21587465e-01 3.46676555e-32 0.00000000e+00] [0.00000000e+00 6.78412535e-01 1.05432007e-32] [0.00000000e+00 3.21587465e-01 2.37222015e-33] [8.21587465e-01 5.00000000e-01 5.27160033e-34] [1.78412535e-01 5.00000000e-01 5.27160033e-34] [5.00000000e-01 8.21587465e-01 0.00000000e+00] [5.00000000e-01 1.78412535e-01 5.27160033e-34] [6.45923303e-01 1.45923303e-01 1.00000000e+00] [3.54076697e-01 8.54076697e-01 1.00000000e+00] [8.54076697e-01 6.45923303e-01 1.00000000e+00] [1.45923303e-01 3.54076697e-01 1.00000000e+00] [3.54076697e-01 1.45923303e-01 2.31830961e-11] [6.45923303e-01 8.54076697e-01 2.31830931e-11] [1.45923303e-01 6.45923303e-01 2.31830935e-11] [8.54076697e-01 3.54076697e-01 2.31830928e-11]] cellpar = Cell([[10.443646964354588, 1.074173066587352e-35, -1.5774425847395832e-38], [-1.1064210748967312e-36, 10.443646964354592, 2.803403481167019e-17], [2.673056471012523e-36, 1.0170982836125776e-17, 5.845450563472613]]) forces = [[-2.05964620e-30 1.02982310e-30 -5.76405928e-31] [ 9.07612715e-68 4.11929240e-30 1.15281186e-30] [-5.14911550e-31 5.14911550e-31 -2.30562371e-30] [-2.05964620e-30 -2.05964620e-30 1.72921778e-30] [ 4.58978974e-67 6.43639437e-31 1.15281186e-30] [ 3.86183662e-31 -1.00293634e-48 -5.76405928e-31] [-3.21819719e-31 -2.57455775e-31 1.72921778e-30] [ 1.28727887e-31 2.65501268e-31 -2.30562371e-30] [-2.20261025e-09 1.02982310e-29 1.15281186e-30] [ 2.20261025e-09 4.11929240e-30 2.30562371e-30] [ 2.33348983e-46 -2.20261025e-09 -5.91249901e-27] [-2.33348983e-46 2.20261025e-09 5.90904057e-27] [ 2.20261025e-09 -1.02982310e-29 1.72921778e-30] [-2.20261025e-09 -3.08946930e-30 -2.30562371e-30] [-2.33348983e-46 2.20261025e-09 5.91249901e-27] [ 2.33348983e-46 -2.20261025e-09 -5.91307541e-27] [-1.18856821e-09 -1.18856821e-09 1.90515919e-10] [ 1.18856821e-09 1.18856821e-09 1.90515919e-10] [ 1.18856821e-09 -1.18856821e-09 1.90515919e-10] [-1.18856821e-09 1.18856821e-09 1.90515919e-10] [ 1.18856821e-09 -1.18856821e-09 -1.90515919e-10] [-1.18856821e-09 1.18856821e-09 -1.90515919e-10] [-1.18856821e-09 -1.18856821e-09 -1.90515919e-10] [ 1.18856821e-09 1.18856821e-09 -1.90515919e-10]] stress = [-7.69263389e-11 -7.69263389e-11 3.10338055e-11 -2.11161574e-28 3.96233893e-47 2.15141974e-63] energy per atom = -6.718328454739616 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_tP24_125_efk_m, while relaxed is A2B_tP12_123_efj_l. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.