element(s): ['Ag', 'O'] AFLOW prototype label: AB_tI32_88_cd_f Parameter names: ['a', 'c/a', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.0353', '1.2844371', '0.23454326', '0.82757521', '0.96967688'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ag', 'Ag', 'O'] representative atom coordinates = [[0. 0.25 0.125 ] [0. 0.25 0.625 ] [0.73454326 0.57757521 0.59467688]] spacegroup = 88 cell = [[7.0353, 0, 0], [0, 7.0353, 0], [0, 0, 9.0364]] ========================================= Step Time Energy fmax BFGS: 0 11:04:45 -324.099864 10.418152 BFGS: 1 11:04:45 -329.118977 10.901108 BFGS: 2 11:04:45 -332.594989 11.182284 BFGS: 3 11:04:45 -335.509868 11.373115 BFGS: 4 11:04:45 -338.183276 11.582829 BFGS: 5 11:04:45 -340.743691 11.931420 BFGS: 6 11:04:45 -343.251114 12.250184 BFGS: 7 11:04:45 -345.738325 12.558125 BFGS: 8 11:04:45 -348.228501 12.850200 BFGS: 9 11:04:45 -350.730231 13.134816 BFGS: 10 11:04:45 -353.249723 13.419224 BFGS: 11 11:04:45 -355.796859 13.693107 BFGS: 12 11:04:45 -358.387054 13.958903 BFGS: 13 11:04:45 -361.019374 14.216283 BFGS: 14 11:04:45 -363.654612 14.459195 BFGS: 15 11:04:45 -366.246441 14.688950 BFGS: 16 11:04:45 -368.790573 14.890037 BFGS: 17 11:04:45 -371.271798 15.072454 BFGS: 18 11:04:45 -373.683354 15.228450 BFGS: 19 11:04:45 -376.015535 15.350420 BFGS: 20 11:04:45 -378.260846 15.444729 BFGS: 21 11:04:45 -380.415824 15.512323 BFGS: 22 11:04:45 -382.480355 15.556226 BFGS: 23 11:04:45 -384.457145 15.578286 BFGS: 24 11:04:46 -386.351212 15.580764 BFGS: 25 11:04:46 -388.169859 15.567711 BFGS: 26 11:04:46 -389.922773 15.542363 BFGS: 27 11:04:46 -391.620564 15.507704 BFGS: 28 11:04:46 -393.274225 15.472996 BFGS: 29 11:04:46 -394.895349 15.427559 BFGS: 30 11:04:46 -396.491442 15.379162 BFGS: 31 11:04:46 -398.071856 15.327898 BFGS: 32 11:04:46 -399.645598 15.274361 BFGS: 33 11:04:46 -401.218661 15.224009 BFGS: 34 11:04:46 -402.798785 15.164394 BFGS: 35 11:04:47 -404.393330 15.103279 BFGS: 36 11:04:47 -406.009741 15.108966 BFGS: 37 11:04:47 -407.655013 15.195303 BFGS: 38 11:04:47 -409.333546 15.275587 BFGS: 39 11:04:47 -411.049963 15.366275 BFGS: 40 11:04:47 -412.802317 15.439313 BFGS: 41 11:04:47 -414.589581 15.506683 BFGS: 42 11:04:47 -416.405276 15.565361 BFGS: 43 11:04:47 -418.241150 15.616276 BFGS: 44 11:04:48 -420.086894 15.648702 BFGS: 45 11:04:48 -421.922161 15.658125 BFGS: 46 11:04:48 -423.739545 15.655979 BFGS: 47 11:04:48 -425.522041 15.642648 BFGS: 48 11:04:48 -427.255477 15.592569 BFGS: 49 11:04:48 -428.934471 15.523142 BFGS: 50 11:04:48 -430.554281 15.436593 BFGS: 51 11:04:48 -432.114610 15.336204 BFGS: 52 11:04:48 -433.619202 15.229969 BFGS: 53 11:04:48 -435.073922 15.112934 BFGS: 54 11:04:48 -436.486356 14.996699 BFGS: 55 11:04:49 -437.864293 14.875093 BFGS: 56 11:04:49 -439.215138 14.754572 BFGS: 57 11:04:49 -440.545626 14.636356 BFGS: 58 11:04:49 -441.861553 14.536442 BFGS: 59 11:04:49 -443.167824 14.487693 BFGS: 60 11:04:49 -444.467468 14.433374 BFGS: 61 11:04:49 -445.764772 14.374744 BFGS: 62 11:04:49 -447.062149 14.312460 BFGS: 63 11:04:49 -448.361527 14.247095 BFGS: 64 11:04:49 -449.664602 14.179986 BFGS: 65 11:04:49 -450.971654 14.110971 BFGS: 66 11:04:49 -452.284216 14.038893 BFGS: 67 11:04:49 -453.603022 13.965713 BFGS: 68 11:04:49 -454.928721 13.892326 BFGS: 69 11:04:49 -456.260877 13.818090 BFGS: 70 11:04:49 -457.600628 13.743462 BFGS: 71 11:04:49 -458.948095 13.667585 BFGS: 72 11:04:49 -460.301635 13.591712 BFGS: 73 11:04:50 -461.663736 13.517025 BFGS: 74 11:04:50 -463.033884 13.462092 BFGS: 75 11:04:50 -464.409370 13.390343 BFGS: 76 11:04:50 -465.793259 13.317266 BFGS: 77 11:04:50 -467.185598 13.245114 BFGS: 78 11:04:50 -468.587021 13.174307 BFGS: 79 11:04:50 -469.996685 13.103768 BFGS: 80 11:04:50 -471.414272 13.036074 BFGS: 81 11:04:50 -472.840114 12.970556 BFGS: 82 11:04:50 -474.274451 12.899697 BFGS: 83 11:04:50 -475.717172 12.835897 BFGS: 84 11:04:50 -477.167770 12.776919 BFGS: 85 11:04:50 -478.626494 12.721430 BFGS: 86 11:04:50 -480.093148 12.669391 BFGS: 87 11:04:50 -481.567419 12.621001 BFGS: 88 11:04:50 -483.048914 12.576521 BFGS: 89 11:04:50 -484.537158 12.536234 BFGS: 90 11:04:50 -486.031576 12.500442 BFGS: 91 11:04:50 -487.531478 12.469463 BFGS: 92 11:04:50 -489.036044 12.443628 BFGS: 93 11:04:50 -490.544309 12.423285 BFGS: 94 11:04:50 -492.055150 12.408794 BFGS: 95 11:04:50 -493.567269 12.400534 BFGS: 96 11:04:50 -495.079184 12.398897 BFGS: 97 11:04:50 -496.589626 12.404303 BFGS: 98 11:04:50 -498.095301 12.418533 BFGS: 99 11:04:50 -499.595516 12.439340 BFGS: 100 11:04:50 -501.087547 12.468369 BFGS: 101 11:04:51 -502.568803 12.506250 BFGS: 102 11:04:51 -504.036493 12.553533 BFGS: 103 11:04:51 -505.488038 12.610783 BFGS: 104 11:04:51 -506.918915 12.686179 BFGS: 105 11:04:51 -508.326834 12.765353 BFGS: 106 11:04:51 -509.707633 12.855495 BFGS: 107 11:04:51 -511.058865 12.960690 BFGS: 108 11:04:51 -512.374920 13.075999 BFGS: 109 11:04:51 -513.653413 13.208135 BFGS: 110 11:04:51 -514.888815 13.358382 BFGS: 111 11:04:51 -516.078292 13.519984 BFGS: 112 11:04:51 -517.218265 13.695654 BFGS: 113 11:04:51 -518.305083 13.887383 BFGS: 114 11:04:51 -519.336405 14.095580 BFGS: 115 11:04:51 -520.311244 14.325784 BFGS: 116 11:04:51 -521.229082 14.564033 BFGS: 117 11:04:51 -522.093986 14.815348 BFGS: 118 11:04:51 -522.912779 15.073273 BFGS: 119 11:04:52 -523.697748 15.325262 BFGS: 120 11:04:52 -524.419847 15.538282 BFGS: 121 11:04:52 -525.046013 15.665594 BFGS: 122 11:04:52 -525.626467 15.692525 BFGS: 123 11:04:52 -526.188502 15.607115 BFGS: 124 11:04:52 -526.754922 15.400026 BFGS: 125 11:04:52 -527.341528 15.060101 BFGS: 126 11:04:52 -527.967542 14.579424 BFGS: 127 11:04:52 -528.666942 13.957202 BFGS: 128 11:04:52 -529.511745 13.212285 BFGS: 129 11:04:52 -530.280025 12.765262 BFGS: 130 11:04:52 -530.905809 12.658750 BFGS: 131 11:04:52 -531.447365 12.717776 BFGS: 132 11:04:52 -531.912087 12.842533 BFGS: 133 11:04:52 -532.302404 12.995960 BFGS: 134 11:04:52 -532.623877 13.148891 BFGS: 135 11:04:52 -532.882182 13.284903 BFGS: 136 11:04:52 -533.083614 13.394025 BFGS: 137 11:04:52 -533.234294 13.466927 BFGS: 138 11:04:52 -533.339452 13.488042 BFGS: 139 11:04:52 -533.390062 13.453380 BFGS: 140 11:04:52 -533.417067 13.378700 BFGS: 141 11:04:52 -533.428411 13.315735 BFGS: 142 11:04:52 -533.436708 13.203600 BFGS: 143 11:04:52 -533.437698 13.186021 BFGS: 144 11:04:53 -533.438434 13.165604 BFGS: 145 11:04:53 -533.438521 13.165570 BFGS: 146 11:04:53 -533.439152 13.167506 BFGS: 147 11:04:53 -533.439964 13.169446 BFGS: 148 11:04:53 -533.442949 13.173873 BFGS: 149 11:04:53 -533.449914 13.179150 BFGS: 150 11:04:53 -533.469085 13.187414 BFGS: 151 11:04:53 -533.518576 13.186478 BFGS: 152 11:04:53 -533.645832 13.156128 BFGS: 153 11:04:53 -533.911263 13.072383 BFGS: 154 11:04:53 -534.370604 12.915076 BFGS: 155 11:04:53 -535.068189 12.674001 BFGS: 156 11:04:53 -535.732550 12.437212 BFGS: 157 11:04:53 -536.392066 12.198344 BFGS: 158 11:04:53 -537.050717 11.963985 BFGS: 159 11:04:53 -537.704890 11.704560 BFGS: 160 11:04:53 -538.357099 11.434670 BFGS: 161 11:04:53 -539.002922 11.151942 BFGS: 162 11:04:53 -539.639924 10.855342 BFGS: 163 11:04:53 -540.265746 10.544109 BFGS: 164 11:04:53 -540.878216 10.217660 BFGS: 165 11:04:53 -541.475498 9.888423 BFGS: 166 11:04:53 -542.052030 9.528387 BFGS: 167 11:04:53 -542.614283 9.166960 BFGS: 168 11:04:53 -543.153300 8.774220 BFGS: 169 11:04:53 -543.673886 8.366510 BFGS: 170 11:04:53 -544.171805 7.954444 BFGS: 171 11:04:53 -544.645497 7.525202 BFGS: 172 11:04:53 -545.094572 7.065185 BFGS: 173 11:04:53 -545.517088 6.586914 BFGS: 174 11:04:54 -545.912091 6.090364 BFGS: 175 11:04:54 -546.278267 5.575213 BFGS: 176 11:04:54 -546.614351 5.041178 BFGS: 177 11:04:54 -546.919006 4.487953 BFGS: 178 11:04:54 -547.190835 3.915237 BFGS: 179 11:04:54 -547.428352 3.322736 BFGS: 180 11:04:54 -547.629955 2.710176 BFGS: 181 11:04:54 -547.793891 2.077331 BFGS: 182 11:04:54 -547.918188 1.424075 BFGS: 183 11:04:54 -548.000531 0.750530 BFGS: 184 11:04:54 -548.037865 0.245372 BFGS: 185 11:04:54 -548.040226 0.139612 BFGS: 186 11:04:54 -548.040885 0.084722 BFGS: 187 11:04:54 -548.041470 0.027270 BFGS: 188 11:04:54 -548.041500 0.004029 BFGS: 189 11:04:54 -548.041501 0.001328 BFGS: 190 11:04:54 -548.041501 0.000376 BFGS: 191 11:04:54 -548.041501 0.000022 BFGS: 192 11:04:54 -548.041501 0.000005 BFGS: 193 11:04:54 -548.041501 0.000000 BFGS: 194 11:04:54 -548.041501 0.000000 Minimization converged after 194 steps. Maximum force component: 2.6310522309609627e-09 eV/Angstrom Maximum stress component: 8.451778488345847e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[1.39336801e-28 2.50000000e-01 1.25000000e-01] [5.00000000e-01 2.50000000e-01 6.25000000e-01] [7.50000000e-01 5.00000000e-01 3.75000000e-01] [7.50000000e-01 2.94345630e-28 8.75000000e-01] [2.50000000e-01 0.00000000e+00 8.75000000e-01] [2.50000000e-01 5.00000000e-01 3.75000000e-01] [5.00000000e-01 7.50000000e-01 6.25000000e-01] [0.00000000e+00 7.50000000e-01 1.25000000e-01] [1.39336801e-28 2.50000000e-01 6.25000000e-01] [5.00000000e-01 2.50000000e-01 1.25000000e-01] [7.50000000e-01 5.00000000e-01 8.75000000e-01] [7.50000000e-01 2.65484938e-28 3.75000000e-01] [2.50000000e-01 0.00000000e+00 3.75000000e-01] [2.50000000e-01 5.00000000e-01 8.75000000e-01] [5.00000000e-01 7.50000000e-01 1.25000000e-01] [0.00000000e+00 7.50000000e-01 6.25000000e-01] [7.50000000e-01 5.00000000e-01 6.25000000e-01] [7.50000000e-01 1.00000000e+00 1.25000000e-01] [5.00000000e-01 2.50000000e-01 8.75000000e-01] [1.32103863e-12 2.50000000e-01 3.75000000e-01] [2.50000000e-01 1.00000000e+00 6.25000000e-01] [2.50000000e-01 5.00000000e-01 1.25000000e-01] [5.00000000e-01 2.50000000e-01 3.75000000e-01] [1.00000000e+00 2.50000000e-01 8.75000000e-01] [2.50000000e-01 1.32097015e-12 1.25000000e-01] [2.50000000e-01 5.00000000e-01 6.25000000e-01] [1.00000000e+00 7.50000000e-01 3.75000000e-01] [5.00000000e-01 7.50000000e-01 8.75000000e-01] [7.50000000e-01 5.00000000e-01 1.25000000e-01] [7.50000000e-01 1.32097242e-12 6.25000000e-01] [1.32104205e-12 7.50000000e-01 8.75000000e-01] [5.00000000e-01 7.50000000e-01 3.75000000e-01]] cellpar = Cell([[5.79741720315733, -5.767831654983508e-12, -8.777351415826414e-31], [5.767831654983539e-12, 5.797417203157335, -5.925502851532304e-19], [-1.2123613672099674e-32, -1.382705316973481e-18, 8.198786035621724]]) forces = [[-9.14671157e-30 2.28667789e-30 1.29354035e-29] [ 9.56384486e-63 1.09076217e-48 -6.46770177e-30] [-4.55001690e-42 -4.57335578e-30 -1.17227095e-29] [ 9.14671157e-30 -9.14671157e-30 9.34879509e-49] [-9.14671157e-30 -9.14671157e-30 9.34879509e-49] [ 1.14333895e-29 -1.13750406e-41 -9.70155266e-30] [-4.78192243e-62 -5.45381084e-48 3.23385089e-29] [-4.57335578e-30 4.55002126e-42 -2.58708071e-29] [ 9.14671157e-30 4.57335578e-30 -4.85077633e-30] [ 2.28667789e-30 -2.27500409e-42 -2.58708071e-29] [ 1.91276897e-62 2.18152434e-48 -1.29354035e-29] [-4.55001690e-42 -4.57335578e-30 1.29354035e-29] [ 9.14671157e-30 9.14671157e-30 2.58708071e-29] [ 4.57335578e-30 -1.37200673e-29 -1.29354035e-29] [ 6.86003367e-30 9.14671157e-30 -9.34879509e-49] [ 3.34734570e-62 3.81766759e-48 -2.26369562e-29] [ 2.55311806e-09 -1.20612166e-09 2.63105223e-09] [-2.55311806e-09 1.20612166e-09 2.63105223e-09] [ 1.20612166e-09 2.55311806e-09 2.63105223e-09] [-1.20612166e-09 -2.55311806e-09 2.63105223e-09] [-2.55311806e-09 1.20612166e-09 -2.63105223e-09] [ 2.55311806e-09 -1.20612166e-09 -2.63105223e-09] [-1.20612166e-09 -2.55311806e-09 -2.63105223e-09] [ 1.20612166e-09 2.55311806e-09 -2.63105223e-09] [ 2.55311806e-09 -1.20612166e-09 2.63105223e-09] [-2.55311806e-09 1.20612166e-09 2.63105223e-09] [ 1.20612166e-09 2.55311806e-09 2.63105223e-09] [-1.20612166e-09 -2.55311806e-09 2.63105223e-09] [-2.55311806e-09 1.20612166e-09 -2.63105223e-09] [ 2.55311806e-09 -1.20612166e-09 -2.63105223e-09] [-1.20612166e-09 -2.55311806e-09 -2.63105223e-09] [ 1.20612166e-09 2.55311806e-09 -2.63105223e-09]] stress = [-8.45177849e-10 -8.45177849e-10 9.92565897e-11 -1.28506780e-28 -1.54383067e-42 9.21122446e-38] energy per atom = -17.12629691060235 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB_tI32_88_cd_f, while relaxed is AB_cF8_225_a_b. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.