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 17:17:37 -139.103433 5.543710 BFGS: 1 17:17:37 -140.901851 5.730551 BFGS: 2 17:17:37 -141.722712 5.782952 BFGS: 3 17:17:38 -142.405912 5.792020 BFGS: 4 17:17:38 -143.017500 5.781104 BFGS: 5 17:17:38 -143.570181 5.756944 BFGS: 6 17:17:38 -144.074281 5.722238 BFGS: 7 17:17:39 -144.540037 5.678787 BFGS: 8 17:17:39 -144.976113 5.628161 BFGS: 9 17:17:39 -145.388890 5.566639 BFGS: 10 17:17:39 -145.782850 5.500177 BFGS: 11 17:17:39 -146.161604 5.430096 BFGS: 12 17:17:40 -146.527860 5.357215 BFGS: 13 17:17:40 -146.883629 5.282193 BFGS: 14 17:17:40 -147.230404 5.205558 BFGS: 15 17:17:40 -147.569299 5.127738 BFGS: 16 17:17:41 -147.901148 5.049078 BFGS: 17 17:17:41 -148.226578 4.969859 BFGS: 18 17:17:41 -148.546064 4.890309 BFGS: 19 17:17:42 -148.859960 4.810615 BFGS: 20 17:17:42 -149.168293 4.726025 BFGS: 21 17:17:42 -149.470688 4.640929 BFGS: 22 17:17:42 -149.767380 4.556062 BFGS: 23 17:17:43 -150.058544 4.471523 BFGS: 24 17:17:43 -150.344297 4.387396 BFGS: 25 17:17:43 -150.624718 4.303751 BFGS: 26 17:17:44 -150.899864 4.220648 BFGS: 27 17:17:44 -151.169772 4.138135 BFGS: 28 17:17:44 -151.434470 4.056256 BFGS: 29 17:17:45 -151.693974 3.975048 BFGS: 30 17:17:45 -151.948297 3.894544 BFGS: 31 17:17:45 -152.197447 3.814776 BFGS: 32 17:17:45 -152.441429 3.735773 BFGS: 33 17:17:46 -152.680252 3.657564 BFGS: 34 17:17:46 -152.913922 3.580179 BFGS: 35 17:17:46 -153.142451 3.503648 BFGS: 36 17:17:46 -153.365853 3.428004 BFGS: 37 17:17:47 -153.584146 3.353280 BFGS: 38 17:17:47 -153.797303 3.277010 BFGS: 39 17:17:47 -154.005048 3.199224 BFGS: 40 17:17:47 -154.207358 3.122520 BFGS: 41 17:17:47 -154.404252 3.046936 BFGS: 42 17:17:47 -154.595797 2.972521 BFGS: 43 17:17:47 -154.782093 2.899857 BFGS: 44 17:17:47 -154.963321 2.828668 BFGS: 45 17:17:47 -155.139578 2.758780 BFGS: 46 17:17:47 -155.310948 2.690239 BFGS: 47 17:17:47 -155.477552 2.623680 BFGS: 48 17:17:47 -155.639572 2.558641 BFGS: 49 17:17:48 -155.797111 2.495067 BFGS: 50 17:17:48 -155.950264 2.432992 BFGS: 51 17:17:48 -156.099131 2.372443 BFGS: 52 17:17:48 -156.243817 2.313438 BFGS: 53 17:17:48 -156.384430 2.255983 BFGS: 54 17:17:48 -156.521082 2.200074 BFGS: 55 17:17:48 -156.653887 2.145690 BFGS: 56 17:17:48 -156.782957 2.092794 BFGS: 57 17:17:48 -156.908402 2.041330 BFGS: 58 17:17:48 -157.030328 1.991227 BFGS: 59 17:17:48 -157.148834 1.942397 BFGS: 60 17:17:48 -157.264011 1.894741 BFGS: 61 17:17:48 -157.375942 1.848156 BFGS: 62 17:17:48 -157.484702 1.802542 BFGS: 63 17:17:48 -157.590355 1.757812 BFGS: 64 17:17:48 -157.693029 1.717513 BFGS: 65 17:17:49 -157.792965 1.679551 BFGS: 66 17:17:49 -157.890224 1.642284 BFGS: 67 17:17:49 -157.984878 1.607009 BFGS: 68 17:17:49 -158.077076 1.573596 BFGS: 69 17:17:49 -158.166881 1.540814 BFGS: 70 17:17:49 -158.254342 1.508648 BFGS: 71 17:17:49 -158.339501 1.477085 BFGS: 72 17:17:49 -158.422403 1.446111 BFGS: 73 17:17:49 -158.503119 1.415712 BFGS: 74 17:17:49 -158.581768 1.385888 BFGS: 75 17:17:50 -158.658384 1.356618 BFGS: 76 17:17:50 -158.733000 1.327888 BFGS: 77 17:17:50 -158.805649 1.299685 BFGS: 78 17:17:50 -158.876368 1.271998 BFGS: 79 17:17:50 -158.945152 1.241656 BFGS: 80 17:17:50 -159.011940 1.210567 BFGS: 81 17:17:50 -159.076729 1.178100 BFGS: 82 17:17:50 -159.139502 1.145824 BFGS: 83 17:17:50 -159.200289 1.114073 BFGS: 84 17:17:51 -159.259121 1.082831 BFGS: 85 17:17:51 -159.316030 1.052083 BFGS: 86 17:17:51 -159.371046 1.021815 BFGS: 87 17:17:51 -159.424199 0.992014 BFGS: 88 17:17:51 -159.475519 0.962669 BFGS: 89 17:17:51 -159.525037 0.933767 BFGS: 90 17:17:51 -159.572783 0.905298 BFGS: 91 17:17:51 -159.618786 0.877253 BFGS: 92 17:17:52 -159.663075 0.849620 BFGS: 93 17:17:52 -159.705681 0.822390 BFGS: 94 17:17:53 -159.746632 0.795555 BFGS: 95 17:17:53 -159.785958 0.769105 BFGS: 96 17:17:53 -159.823689 0.743033 BFGS: 97 17:17:54 -159.859855 0.717329 BFGS: 98 17:17:54 -159.894632 0.697383 BFGS: 99 17:17:55 -159.928644 0.681594 BFGS: 100 17:17:55 -159.962011 0.666422 BFGS: 101 17:17:55 -159.994779 0.651836 BFGS: 102 17:17:56 -160.026992 0.637803 BFGS: 103 17:17:56 -160.058688 0.624296 BFGS: 104 17:17:56 -160.089900 0.611289 BFGS: 105 17:17:56 -160.120660 0.598757 BFGS: 106 17:17:57 -160.150997 0.586680 BFGS: 107 17:17:57 -160.180937 0.575038 BFGS: 108 17:17:57 -160.210506 0.563813 BFGS: 109 17:17:57 -160.239725 0.552987 BFGS: 110 17:17:57 -160.268617 0.542544 BFGS: 111 17:17:57 -160.297200 0.532470 BFGS: 112 17:17:57 -160.325493 0.522749 BFGS: 113 17:17:57 -160.353512 0.513368 BFGS: 114 17:17:57 -160.381273 0.504315 BFGS: 115 17:17:57 -160.408792 0.495576 BFGS: 116 17:17:57 -160.436081 0.487140 BFGS: 117 17:17:58 -160.463154 0.478995 BFGS: 118 17:17:58 -160.490022 0.471132 BFGS: 119 17:17:58 -160.516697 0.463539 BFGS: 120 17:17:58 -160.543188 0.456207 BFGS: 121 17:17:58 -160.569505 0.449126 BFGS: 122 17:17:58 -160.595656 0.442287 BFGS: 123 17:17:58 -160.621649 0.435681 BFGS: 124 17:17:58 -160.647491 0.429299 BFGS: 125 17:17:58 -160.673188 0.423133 BFGS: 126 17:17:58 -160.698744 0.417175 BFGS: 127 17:17:58 -160.724165 0.411416 BFGS: 128 17:17:58 -160.749453 0.405850 BFGS: 129 17:17:58 -160.774611 0.400468 BFGS: 130 17:17:58 -160.799417 0.387712 BFGS: 131 17:17:58 -160.823185 0.369685 BFGS: 132 17:17:58 -160.845790 0.351834 BFGS: 133 17:17:58 -160.867244 0.334156 BFGS: 134 17:17:58 -160.887563 0.316649 BFGS: 135 17:17:58 -160.906759 0.299310 BFGS: 136 17:17:59 -160.924847 0.282136 BFGS: 137 17:17:59 -160.941841 0.265123 BFGS: 138 17:17:59 -160.957758 0.263360 BFGS: 139 17:17:59 -160.972702 0.269501 BFGS: 140 17:17:59 -160.986974 0.275483 BFGS: 141 17:17:59 -161.000595 0.281370 BFGS: 142 17:17:59 -161.013578 0.287132 BFGS: 143 17:17:59 -161.025940 0.292736 BFGS: 144 17:17:59 -161.037697 0.298142 BFGS: 145 17:18:00 -161.048870 0.303310 BFGS: 146 17:18:00 -161.059477 0.308195 BFGS: 147 17:18:01 -161.069540 0.312747 BFGS: 148 17:18:01 -161.079084 0.316914 BFGS: 149 17:18:02 -161.088134 0.320640 BFGS: 150 17:18:02 -161.096717 0.323863 BFGS: 151 17:18:03 -161.104863 0.326521 BFGS: 152 17:18:03 -161.112602 0.328545 BFGS: 153 17:18:03 -161.119968 0.329862 BFGS: 154 17:18:03 -161.126994 0.330397 BFGS: 155 17:18:03 -161.133715 0.330069 BFGS: 156 17:18:03 -161.140167 0.328794 BFGS: 157 17:18:03 -161.146385 0.326484 BFGS: 158 17:18:03 -161.152402 0.323049 BFGS: 159 17:18:03 -161.158253 0.318393 BFGS: 160 17:18:04 -161.163966 0.312417 BFGS: 161 17:18:04 -161.169570 0.305016 BFGS: 162 17:18:04 -161.175085 0.296081 BFGS: 163 17:18:04 -161.180529 0.285493 BFGS: 164 17:18:04 -161.185912 0.273121 BFGS: 165 17:18:04 -161.191237 0.258818 BFGS: 166 17:18:04 -161.196498 0.242411 BFGS: 167 17:18:04 -161.201676 0.223694 BFGS: 168 17:18:04 -161.206745 0.202403 BFGS: 169 17:18:04 -161.211657 0.178189 BFGS: 170 17:18:04 -161.216348 0.150548 BFGS: 171 17:18:04 -161.220727 0.118682 BFGS: 172 17:18:04 -161.224657 0.085755 BFGS: 173 17:18:05 -161.227919 0.082317 BFGS: 174 17:18:05 -161.229794 0.073978 BFGS: 175 17:18:05 -161.230451 0.067893 BFGS: 176 17:18:05 -161.231646 0.054406 BFGS: 177 17:18:05 -161.232205 0.044413 BFGS: 178 17:18:05 -161.232400 0.040102 BFGS: 179 17:18:05 -161.232650 0.036587 BFGS: 180 17:18:05 -161.233327 0.029806 BFGS: 181 17:18:05 -161.234609 0.029098 BFGS: 182 17:18:05 -161.236231 0.029720 BFGS: 183 17:18:05 -161.237370 0.031950 BFGS: 184 17:18:05 -161.238302 0.030767 BFGS: 185 17:18:05 -161.239035 0.026827 BFGS: 186 17:18:05 -161.239551 0.020422 BFGS: 187 17:18:05 -161.239831 0.011487 BFGS: 188 17:18:05 -161.239881 0.003947 BFGS: 189 17:18:05 -161.239882 0.002260 BFGS: 190 17:18:06 -161.239883 0.000069 BFGS: 191 17:18:06 -161.239883 0.000012 BFGS: 192 17:18:06 -161.239883 0.000002 BFGS: 193 17:18:06 -161.239883 0.000000 BFGS: 194 17:18:06 -161.239883 0.000000 BFGS: 195 17:18:06 -161.239883 0.000000 BFGS: 196 17:18:06 -161.239883 0.000000 Minimization converged after 196 steps. Maximum force component: 2.2025944813701404e-09 eV/Angstrom Maximum stress component: 7.692732086787613e-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 0.00000000e+00] [7.50000000e-01 7.50000000e-01 2.30632514e-34] [7.50000000e-01 2.50000000e-01 8.23687551e-35] [2.50000000e-01 7.50000000e-01 1.64737510e-35] [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 0.00000000e+00 2.41895576e-36] [3.21587465e-01 0.00000000e+00 1.75309567e-35] [0.00000000e+00 6.78412535e-01 1.31790008e-34] [0.00000000e+00 3.21587465e-01 1.07079382e-34] [8.21587465e-01 5.00000000e-01 0.00000000e+00] [1.78412535e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 8.21587465e-01 0.00000000e+00] [5.00000000e-01 1.78412535e-01 0.00000000e+00] [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 2.31845481e-11] [6.45923303e-01 8.54076697e-01 2.31845475e-11] [1.45923303e-01 6.45923303e-01 2.31845473e-11] [8.54076697e-01 3.54076697e-01 2.31845486e-11]] cellpar = Cell([[10.443646964354585, -1.820580618216726e-36, 7.063936846578485e-40], [8.76923359636564e-37, 10.443646964354588, -8.365028048444287e-19], [-1.0397727320610013e-37, -4.0240914626978864e-19, 5.845450563472616]]) forces = [[-4.11929240e-30 -4.11929240e-30 -3.60253705e-32] [-2.05964620e-30 3.59046219e-67 -1.39311590e-70] [-3.45885278e-67 -4.11929240e-30 3.29942180e-49] [ 6.40809421e-70 2.48003784e-51 -3.60253705e-32] [-6.43639437e-32 -2.01137324e-32 -1.80126852e-32] [-1.93091831e-31 -5.14911550e-31 -7.20507410e-32] [ 6.43639437e-32 3.86183662e-31 1.08076111e-31] [ 1.93091831e-31 9.01095212e-31 -7.20507410e-32] [-2.20259448e-09 2.05964620e-30 -1.44101482e-31] [ 2.20259448e-09 -2.05964620e-30 2.16152223e-31] [-1.84945600e-46 -2.20259448e-09 1.76348741e-28] [ 1.84945600e-46 2.20259448e-09 -1.76132588e-28] [ 2.20259448e-09 -3.83975487e-46 1.44101482e-31] [-2.20259448e-09 3.83975487e-46 -1.44101482e-31] [ 1.84945600e-46 2.20259448e-09 -1.76348741e-28] [-4.11929240e-30 -2.20259448e-09 1.76204639e-28] [-1.18862683e-09 -1.18862683e-09 1.90516076e-10] [ 1.18862683e-09 1.18862683e-09 1.90516076e-10] [ 1.18862683e-09 -1.18862683e-09 1.90516076e-10] [-1.18862683e-09 1.18862683e-09 1.90516076e-10] [ 1.18862683e-09 -1.18862683e-09 -1.90516076e-10] [-1.18862683e-09 1.18862683e-09 -1.90516076e-10] [-1.18862683e-09 -1.18862683e-09 -1.90516076e-10] [ 1.18862683e-09 1.18862683e-09 -1.90516076e-10]] stress = [-7.69273209e-11 -7.69273209e-11 3.10339164e-11 -5.36269917e-28 -1.54129939e-48 -4.03201690e-64] 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.