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 16:27:24 -324.099864 10.4182 BFGS: 1 16:27:24 -329.118977 10.9011 BFGS: 2 16:27:24 -332.594989 11.1823 BFGS: 3 16:27:24 -335.509868 11.3731 BFGS: 4 16:27:24 -338.183276 11.5828 BFGS: 5 16:27:24 -340.743691 11.9314 BFGS: 6 16:27:24 -343.251114 12.2502 BFGS: 7 16:27:24 -345.738325 12.5581 BFGS: 8 16:27:24 -348.228501 12.8502 BFGS: 9 16:27:24 -350.730231 13.1348 BFGS: 10 16:27:24 -353.249723 13.4192 BFGS: 11 16:27:24 -355.796859 13.6931 BFGS: 12 16:27:24 -358.387054 13.9589 BFGS: 13 16:27:25 -361.019374 14.2163 BFGS: 14 16:27:25 -363.654612 14.4592 BFGS: 15 16:27:25 -366.246441 14.6890 BFGS: 16 16:27:25 -368.790573 14.8900 BFGS: 17 16:27:25 -371.271798 15.0725 BFGS: 18 16:27:25 -373.683354 15.2285 BFGS: 19 16:27:25 -376.015535 15.3504 BFGS: 20 16:27:25 -378.260846 15.4447 BFGS: 21 16:27:25 -380.415824 15.5123 BFGS: 22 16:27:25 -382.480355 15.5562 BFGS: 23 16:27:25 -384.457145 15.5783 BFGS: 24 16:27:25 -386.351212 15.5808 BFGS: 25 16:27:25 -388.169859 15.5677 BFGS: 26 16:27:25 -389.922773 15.5424 BFGS: 27 16:27:25 -391.620564 15.5077 BFGS: 28 16:27:25 -393.274225 15.4730 BFGS: 29 16:27:25 -394.895349 15.4276 BFGS: 30 16:27:25 -396.491442 15.3792 BFGS: 31 16:27:25 -398.071856 15.3279 BFGS: 32 16:27:25 -399.645598 15.2744 BFGS: 33 16:27:25 -401.218661 15.2240 BFGS: 34 16:27:25 -402.798785 15.1644 BFGS: 35 16:27:25 -404.393330 15.1033 BFGS: 36 16:27:25 -406.009741 15.1090 BFGS: 37 16:27:25 -407.655013 15.1953 BFGS: 38 16:27:25 -409.333546 15.2756 BFGS: 39 16:27:26 -411.049963 15.3663 BFGS: 40 16:27:26 -412.802317 15.4393 BFGS: 41 16:27:26 -414.589581 15.5067 BFGS: 42 16:27:26 -416.405276 15.5654 BFGS: 43 16:27:26 -418.241150 15.6163 BFGS: 44 16:27:26 -420.086894 15.6487 BFGS: 45 16:27:26 -421.922161 15.6581 BFGS: 46 16:27:26 -423.739545 15.6560 BFGS: 47 16:27:26 -425.522041 15.6426 BFGS: 48 16:27:26 -427.255477 15.5926 BFGS: 49 16:27:26 -428.934471 15.5231 BFGS: 50 16:27:26 -430.554281 15.4366 BFGS: 51 16:27:26 -432.114610 15.3362 BFGS: 52 16:27:26 -433.619202 15.2300 BFGS: 53 16:27:26 -435.073922 15.1129 BFGS: 54 16:27:26 -436.486356 14.9967 BFGS: 55 16:27:26 -437.864293 14.8751 BFGS: 56 16:27:26 -439.215138 14.7546 BFGS: 57 16:27:26 -440.545626 14.6364 BFGS: 58 16:27:26 -441.861553 14.5364 BFGS: 59 16:27:26 -443.167824 14.4877 BFGS: 60 16:27:26 -444.467468 14.4334 BFGS: 61 16:27:26 -445.764772 14.3747 BFGS: 62 16:27:26 -447.062149 14.3125 BFGS: 63 16:27:26 -448.361527 14.2471 BFGS: 64 16:27:26 -449.664602 14.1800 BFGS: 65 16:27:26 -450.971654 14.1110 BFGS: 66 16:27:26 -452.284216 14.0389 BFGS: 67 16:27:26 -453.603022 13.9657 BFGS: 68 16:27:26 -454.928721 13.8923 BFGS: 69 16:27:26 -456.260877 13.8181 BFGS: 70 16:27:27 -457.600628 13.7435 BFGS: 71 16:27:27 -458.948095 13.6676 BFGS: 72 16:27:27 -460.301635 13.5917 BFGS: 73 16:27:27 -461.663736 13.5170 BFGS: 74 16:27:27 -463.033884 13.4621 BFGS: 75 16:27:27 -464.409370 13.3903 BFGS: 76 16:27:27 -465.793259 13.3173 BFGS: 77 16:27:27 -467.185598 13.2451 BFGS: 78 16:27:27 -468.587021 13.1743 BFGS: 79 16:27:27 -469.996685 13.1038 BFGS: 80 16:27:27 -471.414272 13.0361 BFGS: 81 16:27:27 -472.840114 12.9706 BFGS: 82 16:27:27 -474.274451 12.8997 BFGS: 83 16:27:27 -475.717172 12.8359 BFGS: 84 16:27:27 -477.167770 12.7769 BFGS: 85 16:27:27 -478.626494 12.7214 BFGS: 86 16:27:27 -480.093148 12.6694 BFGS: 87 16:27:27 -481.567419 12.6210 BFGS: 88 16:27:27 -483.048914 12.5765 BFGS: 89 16:27:27 -484.537158 12.5362 BFGS: 90 16:27:27 -486.031576 12.5004 BFGS: 91 16:27:27 -487.531478 12.4695 BFGS: 92 16:27:28 -489.036044 12.4436 BFGS: 93 16:27:28 -490.544309 12.4233 BFGS: 94 16:27:28 -492.055150 12.4088 BFGS: 95 16:27:28 -493.567269 12.4005 BFGS: 96 16:27:28 -495.079184 12.3989 BFGS: 97 16:27:28 -496.589626 12.4043 BFGS: 98 16:27:28 -498.095301 12.4185 BFGS: 99 16:27:28 -499.595516 12.4393 BFGS: 100 16:27:28 -501.087547 12.4684 BFGS: 101 16:27:28 -502.568803 12.5063 BFGS: 102 16:27:28 -504.036493 12.5535 BFGS: 103 16:27:28 -505.488038 12.6108 BFGS: 104 16:27:28 -506.918915 12.6862 BFGS: 105 16:27:28 -508.326834 12.7654 BFGS: 106 16:27:28 -509.707633 12.8555 BFGS: 107 16:27:28 -511.058865 12.9607 BFGS: 108 16:27:28 -512.374920 13.0760 BFGS: 109 16:27:28 -513.653413 13.2081 BFGS: 110 16:27:28 -514.888815 13.3584 BFGS: 111 16:27:28 -516.078292 13.5200 BFGS: 112 16:27:28 -517.218265 13.6957 BFGS: 113 16:27:28 -518.305083 13.8874 BFGS: 114 16:27:28 -519.336405 14.0956 BFGS: 115 16:27:28 -520.311244 14.3258 BFGS: 116 16:27:28 -521.229082 14.5640 BFGS: 117 16:27:28 -522.093986 14.8153 BFGS: 118 16:27:28 -522.912779 15.0733 BFGS: 119 16:27:28 -523.697748 15.3253 BFGS: 120 16:27:29 -524.419847 15.5383 BFGS: 121 16:27:29 -525.046013 15.6656 BFGS: 122 16:27:29 -525.626467 15.6925 BFGS: 123 16:27:29 -526.188502 15.6071 BFGS: 124 16:27:29 -526.754922 15.4000 BFGS: 125 16:27:29 -527.341528 15.0601 BFGS: 126 16:27:29 -527.967542 14.5794 BFGS: 127 16:27:29 -528.666942 13.9572 BFGS: 128 16:27:29 -529.511745 13.2123 BFGS: 129 16:27:29 -530.280025 12.7653 BFGS: 130 16:27:29 -530.905809 12.6587 BFGS: 131 16:27:29 -531.447365 12.7178 BFGS: 132 16:27:29 -531.912087 12.8425 BFGS: 133 16:27:29 -532.302404 12.9960 BFGS: 134 16:27:29 -532.623877 13.1489 BFGS: 135 16:27:29 -532.882182 13.2849 BFGS: 136 16:27:29 -533.083614 13.3940 BFGS: 137 16:27:29 -533.234294 13.4669 BFGS: 138 16:27:29 -533.339452 13.4880 BFGS: 139 16:27:29 -533.390062 13.4534 BFGS: 140 16:27:29 -533.417067 13.3787 BFGS: 141 16:27:29 -533.428411 13.3157 BFGS: 142 16:27:29 -533.436708 13.2036 BFGS: 143 16:27:29 -533.437698 13.1860 BFGS: 144 16:27:29 -533.438434 13.1656 BFGS: 145 16:27:29 -533.438521 13.1656 BFGS: 146 16:27:29 -533.439152 13.1675 BFGS: 147 16:27:30 -533.439964 13.1694 BFGS: 148 16:27:30 -533.442949 13.1739 BFGS: 149 16:27:30 -533.449914 13.1791 BFGS: 150 16:27:30 -533.469085 13.1874 BFGS: 151 16:27:30 -533.518576 13.1865 BFGS: 152 16:27:30 -533.645832 13.1561 BFGS: 153 16:27:30 -533.911263 13.0724 BFGS: 154 16:27:30 -534.370604 12.9151 BFGS: 155 16:27:30 -535.068189 12.6740 BFGS: 156 16:27:30 -535.732550 12.4372 BFGS: 157 16:27:30 -536.392066 12.1983 BFGS: 158 16:27:30 -537.050717 11.9640 BFGS: 159 16:27:30 -537.704890 11.7046 BFGS: 160 16:27:30 -538.357099 11.4347 BFGS: 161 16:27:30 -539.002922 11.1519 BFGS: 162 16:27:30 -539.639924 10.8553 BFGS: 163 16:27:30 -540.265746 10.5441 BFGS: 164 16:27:30 -540.878216 10.2177 BFGS: 165 16:27:30 -541.475498 9.8884 BFGS: 166 16:27:30 -542.052030 9.5284 BFGS: 167 16:27:30 -542.614283 9.1670 BFGS: 168 16:27:30 -543.153300 8.7742 BFGS: 169 16:27:30 -543.673886 8.3665 BFGS: 170 16:27:30 -544.171805 7.9544 BFGS: 171 16:27:31 -544.645497 7.5252 BFGS: 172 16:27:31 -545.094572 7.0652 BFGS: 173 16:27:31 -545.517088 6.5869 BFGS: 174 16:27:31 -545.912091 6.0904 BFGS: 175 16:27:31 -546.278267 5.5752 BFGS: 176 16:27:31 -546.614351 5.0412 BFGS: 177 16:27:31 -546.919006 4.4880 BFGS: 178 16:27:31 -547.190835 3.9152 BFGS: 179 16:27:31 -547.428352 3.3227 BFGS: 180 16:27:31 -547.629955 2.7102 BFGS: 181 16:27:31 -547.793891 2.0773 BFGS: 182 16:27:31 -547.918188 1.4241 BFGS: 183 16:27:31 -548.000531 0.7505 BFGS: 184 16:27:32 -548.037865 0.2454 BFGS: 185 16:27:32 -548.040226 0.1396 BFGS: 186 16:27:32 -548.040885 0.0847 BFGS: 187 16:27:32 -548.041470 0.0273 BFGS: 188 16:27:32 -548.041500 0.0040 BFGS: 189 16:27:32 -548.041501 0.0013 BFGS: 190 16:27:32 -548.041501 0.0004 BFGS: 191 16:27:32 -548.041501 0.0000 BFGS: 192 16:27:32 -548.041501 0.0000 BFGS: 193 16:27:32 -548.041501 0.0000 BFGS: 194 16:27:32 -548.041501 0.0000 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.