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 14:26:23 -139.103433 5.543710 BFGS: 1 14:26:23 -140.901851 5.730551 BFGS: 2 14:26:23 -141.722712 5.782952 BFGS: 3 14:26:23 -142.405912 5.792020 BFGS: 4 14:26:23 -143.017500 5.781104 BFGS: 5 14:26:23 -143.570181 5.756944 BFGS: 6 14:26:23 -144.074281 5.722238 BFGS: 7 14:26:23 -144.540037 5.678787 BFGS: 8 14:26:23 -144.976113 5.628161 BFGS: 9 14:26:23 -145.388890 5.566639 BFGS: 10 14:26:23 -145.782850 5.500177 BFGS: 11 14:26:23 -146.161604 5.430096 BFGS: 12 14:26:23 -146.527860 5.357215 BFGS: 13 14:26:23 -146.883629 5.282193 BFGS: 14 14:26:23 -147.230404 5.205558 BFGS: 15 14:26:23 -147.569299 5.127738 BFGS: 16 14:26:23 -147.901148 5.049078 BFGS: 17 14:26:23 -148.226578 4.969859 BFGS: 18 14:26:23 -148.546064 4.890309 BFGS: 19 14:26:23 -148.859960 4.810615 BFGS: 20 14:26:23 -149.168293 4.726025 BFGS: 21 14:26:23 -149.470688 4.640929 BFGS: 22 14:26:23 -149.767380 4.556062 BFGS: 23 14:26:23 -150.058544 4.471523 BFGS: 24 14:26:23 -150.344297 4.387396 BFGS: 25 14:26:23 -150.624718 4.303751 BFGS: 26 14:26:24 -150.899864 4.220648 BFGS: 27 14:26:24 -151.169772 4.138135 BFGS: 28 14:26:24 -151.434470 4.056256 BFGS: 29 14:26:24 -151.693974 3.975048 BFGS: 30 14:26:24 -151.948297 3.894544 BFGS: 31 14:26:24 -152.197447 3.814776 BFGS: 32 14:26:24 -152.441429 3.735773 BFGS: 33 14:26:24 -152.680252 3.657564 BFGS: 34 14:26:24 -152.913922 3.580179 BFGS: 35 14:26:24 -153.142451 3.503648 BFGS: 36 14:26:24 -153.365853 3.428004 BFGS: 37 14:26:24 -153.584146 3.353280 BFGS: 38 14:26:24 -153.797303 3.277010 BFGS: 39 14:26:24 -154.005048 3.199224 BFGS: 40 14:26:24 -154.207358 3.122520 BFGS: 41 14:26:24 -154.404252 3.046936 BFGS: 42 14:26:24 -154.595797 2.972521 BFGS: 43 14:26:24 -154.782093 2.899857 BFGS: 44 14:26:24 -154.963321 2.828668 BFGS: 45 14:26:24 -155.139578 2.758780 BFGS: 46 14:26:24 -155.310948 2.690239 BFGS: 47 14:26:24 -155.477552 2.623680 BFGS: 48 14:26:24 -155.639572 2.558641 BFGS: 49 14:26:24 -155.797111 2.495067 BFGS: 50 14:26:24 -155.950264 2.432992 BFGS: 51 14:26:24 -156.099131 2.372443 BFGS: 52 14:26:24 -156.243817 2.313438 BFGS: 53 14:26:24 -156.384430 2.255983 BFGS: 54 14:26:24 -156.521082 2.200074 BFGS: 55 14:26:24 -156.653887 2.145690 BFGS: 56 14:26:24 -156.782957 2.092794 BFGS: 57 14:26:24 -156.908402 2.041330 BFGS: 58 14:26:24 -157.030328 1.991227 BFGS: 59 14:26:24 -157.148834 1.942397 BFGS: 60 14:26:24 -157.264011 1.894741 BFGS: 61 14:26:24 -157.375942 1.848156 BFGS: 62 14:26:24 -157.484702 1.802542 BFGS: 63 14:26:24 -157.590355 1.757812 BFGS: 64 14:26:24 -157.693029 1.717513 BFGS: 65 14:26:24 -157.792965 1.679551 BFGS: 66 14:26:24 -157.890224 1.642284 BFGS: 67 14:26:24 -157.984878 1.607009 BFGS: 68 14:26:24 -158.077076 1.573596 BFGS: 69 14:26:24 -158.166881 1.540814 BFGS: 70 14:26:24 -158.254342 1.508648 BFGS: 71 14:26:24 -158.339501 1.477085 BFGS: 72 14:26:24 -158.422403 1.446111 BFGS: 73 14:26:24 -158.503119 1.415712 BFGS: 74 14:26:24 -158.581768 1.385888 BFGS: 75 14:26:24 -158.658384 1.356618 BFGS: 76 14:26:24 -158.733000 1.327888 BFGS: 77 14:26:24 -158.805649 1.299685 BFGS: 78 14:26:25 -158.876368 1.271998 BFGS: 79 14:26:25 -158.945152 1.241656 BFGS: 80 14:26:25 -159.011940 1.210567 BFGS: 81 14:26:25 -159.076729 1.178100 BFGS: 82 14:26:25 -159.139502 1.145824 BFGS: 83 14:26:25 -159.200289 1.114073 BFGS: 84 14:26:25 -159.259121 1.082831 BFGS: 85 14:26:25 -159.316030 1.052083 BFGS: 86 14:26:25 -159.371046 1.021815 BFGS: 87 14:26:25 -159.424199 0.992014 BFGS: 88 14:26:25 -159.475519 0.962669 BFGS: 89 14:26:25 -159.525037 0.933767 BFGS: 90 14:26:25 -159.572783 0.905298 BFGS: 91 14:26:25 -159.618786 0.877253 BFGS: 92 14:26:25 -159.663075 0.849620 BFGS: 93 14:26:25 -159.705681 0.822390 BFGS: 94 14:26:25 -159.746632 0.795555 BFGS: 95 14:26:25 -159.785958 0.769105 BFGS: 96 14:26:25 -159.823689 0.743033 BFGS: 97 14:26:25 -159.859855 0.717329 BFGS: 98 14:26:25 -159.894632 0.697383 BFGS: 99 14:26:25 -159.928644 0.681594 BFGS: 100 14:26:25 -159.962011 0.666422 BFGS: 101 14:26:25 -159.994779 0.651836 BFGS: 102 14:26:25 -160.026992 0.637803 BFGS: 103 14:26:25 -160.058688 0.624296 BFGS: 104 14:26:25 -160.089900 0.611289 BFGS: 105 14:26:25 -160.120660 0.598757 BFGS: 106 14:26:25 -160.150997 0.586680 BFGS: 107 14:26:25 -160.180937 0.575038 BFGS: 108 14:26:25 -160.210506 0.563813 BFGS: 109 14:26:25 -160.239725 0.552987 BFGS: 110 14:26:25 -160.268617 0.542544 BFGS: 111 14:26:25 -160.297200 0.532470 BFGS: 112 14:26:25 -160.325493 0.522749 BFGS: 113 14:26:25 -160.353512 0.513368 BFGS: 114 14:26:25 -160.381273 0.504315 BFGS: 115 14:26:25 -160.408792 0.495576 BFGS: 116 14:26:25 -160.436081 0.487140 BFGS: 117 14:26:25 -160.463154 0.478995 BFGS: 118 14:26:25 -160.490022 0.471132 BFGS: 119 14:26:25 -160.516697 0.463539 BFGS: 120 14:26:25 -160.543188 0.456207 BFGS: 121 14:26:25 -160.569505 0.449126 BFGS: 122 14:26:25 -160.595656 0.442287 BFGS: 123 14:26:25 -160.621649 0.435681 BFGS: 124 14:26:25 -160.647491 0.429299 BFGS: 125 14:26:25 -160.673188 0.423133 BFGS: 126 14:26:25 -160.698744 0.417175 BFGS: 127 14:26:25 -160.724165 0.411416 BFGS: 128 14:26:25 -160.749453 0.405850 BFGS: 129 14:26:25 -160.774611 0.400468 BFGS: 130 14:26:25 -160.799417 0.387712 BFGS: 131 14:26:25 -160.823185 0.369685 BFGS: 132 14:26:25 -160.845790 0.351834 BFGS: 133 14:26:25 -160.867244 0.334156 BFGS: 134 14:26:25 -160.887563 0.316649 BFGS: 135 14:26:25 -160.906759 0.299310 BFGS: 136 14:26:25 -160.924847 0.282136 BFGS: 137 14:26:25 -160.941841 0.265123 BFGS: 138 14:26:25 -160.957758 0.263360 BFGS: 139 14:26:25 -160.972702 0.269501 BFGS: 140 14:26:25 -160.986974 0.275483 BFGS: 141 14:26:25 -161.000595 0.281370 BFGS: 142 14:26:25 -161.013578 0.287132 BFGS: 143 14:26:25 -161.025940 0.292736 BFGS: 144 14:26:25 -161.037697 0.298142 BFGS: 145 14:26:25 -161.048870 0.303310 BFGS: 146 14:26:25 -161.059477 0.308195 BFGS: 147 14:26:25 -161.069540 0.312747 BFGS: 148 14:26:25 -161.079084 0.316914 BFGS: 149 14:26:26 -161.088134 0.320640 BFGS: 150 14:26:26 -161.096717 0.323863 BFGS: 151 14:26:26 -161.104863 0.326521 BFGS: 152 14:26:26 -161.112602 0.328545 BFGS: 153 14:26:26 -161.119968 0.329862 BFGS: 154 14:26:26 -161.126994 0.330397 BFGS: 155 14:26:26 -161.133715 0.330069 BFGS: 156 14:26:26 -161.140167 0.328794 BFGS: 157 14:26:26 -161.146385 0.326484 BFGS: 158 14:26:26 -161.152402 0.323049 BFGS: 159 14:26:26 -161.158253 0.318393 BFGS: 160 14:26:26 -161.163966 0.312417 BFGS: 161 14:26:26 -161.169570 0.305016 BFGS: 162 14:26:26 -161.175085 0.296081 BFGS: 163 14:26:26 -161.180529 0.285493 BFGS: 164 14:26:26 -161.185912 0.273121 BFGS: 165 14:26:26 -161.191237 0.258818 BFGS: 166 14:26:26 -161.196498 0.242411 BFGS: 167 14:26:26 -161.201676 0.223694 BFGS: 168 14:26:26 -161.206745 0.202403 BFGS: 169 14:26:26 -161.211657 0.178189 BFGS: 170 14:26:26 -161.216348 0.150548 BFGS: 171 14:26:26 -161.220727 0.118682 BFGS: 172 14:26:26 -161.224657 0.085755 BFGS: 173 14:26:26 -161.227919 0.082317 BFGS: 174 14:26:26 -161.229794 0.073978 BFGS: 175 14:26:26 -161.230451 0.067893 BFGS: 176 14:26:26 -161.231646 0.054406 BFGS: 177 14:26:26 -161.232205 0.044413 BFGS: 178 14:26:26 -161.232400 0.040102 BFGS: 179 14:26:26 -161.232650 0.036587 BFGS: 180 14:26:26 -161.233327 0.029806 BFGS: 181 14:26:26 -161.234609 0.029098 BFGS: 182 14:26:26 -161.236231 0.029720 BFGS: 183 14:26:26 -161.237370 0.031950 BFGS: 184 14:26:26 -161.238302 0.030767 BFGS: 185 14:26:26 -161.239035 0.026827 BFGS: 186 14:26:26 -161.239551 0.020422 BFGS: 187 14:26:26 -161.239831 0.011487 BFGS: 188 14:26:26 -161.239881 0.003947 BFGS: 189 14:26:26 -161.239882 0.002260 BFGS: 190 14:26:26 -161.239883 0.000069 BFGS: 191 14:26:26 -161.239883 0.000012 BFGS: 192 14:26:26 -161.239883 0.000002 BFGS: 193 14:26:26 -161.239883 0.000000 BFGS: 194 14:26:26 -161.239883 0.000000 BFGS: 195 14:26:26 -161.239883 0.000000 BFGS: 196 14:26:26 -161.239883 0.000000 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.