element(s): ['Mn', 'O'] AFLOW prototype label: AB2_tI24_87_h_2h Parameter names: ['a', 'c/a', 'x1', 'y1', 'x2', 'y2', 'x3', 'y3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.922', '0.29521266', '0.833105', '0.3488701', '0.79589836', '0.15593053', '0.54317819', '0.16504152'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mn', 'O', 'O'] representative atom coordinates = [[0.833105 0.3488701 0. ] [0.79589836 0.15593053 0. ] [0.54317819 0.16504152 0. ]] spacegroup = 87 cell = [[9.922, 0, 0], [0, 9.922, 0], [0, 0, 2.9291]] ========================================= Step Time Energy fmax BFGS: 0 13:45:49 -108.394881 6.9771 BFGS: 1 13:45:49 -111.673759 5.1281 BFGS: 2 13:45:49 -114.593922 4.0956 BFGS: 3 13:45:49 -116.784295 3.2220 BFGS: 4 13:45:49 -118.285348 2.1294 BFGS: 5 13:45:49 -119.293311 1.3552 BFGS: 6 13:45:49 -119.761389 1.6585 BFGS: 7 13:45:49 -119.915011 1.8671 BFGS: 8 13:45:49 -120.084385 1.8958 BFGS: 9 13:45:49 -120.253144 1.8526 BFGS: 10 13:45:49 -120.428032 1.7840 BFGS: 11 13:45:49 -120.607561 1.7056 BFGS: 12 13:45:49 -120.790502 1.6226 BFGS: 13 13:45:49 -120.976084 1.5406 BFGS: 14 13:45:49 -121.164019 1.4561 BFGS: 15 13:45:49 -121.354392 1.3726 BFGS: 16 13:45:49 -121.547690 1.2915 BFGS: 17 13:45:50 -121.744279 1.2112 BFGS: 18 13:45:50 -121.944113 1.1339 BFGS: 19 13:45:50 -122.145159 1.1656 BFGS: 20 13:45:50 -122.349584 1.2408 BFGS: 21 13:45:50 -122.558627 1.3201 BFGS: 22 13:45:50 -122.774232 1.4092 BFGS: 23 13:45:50 -122.998323 1.5042 BFGS: 24 13:45:50 -123.233431 1.6099 BFGS: 25 13:45:50 -123.482675 1.7235 BFGS: 26 13:45:50 -123.750001 1.8497 BFGS: 27 13:45:50 -124.040554 1.9854 BFGS: 28 13:45:50 -124.360419 2.1362 BFGS: 29 13:45:50 -124.717786 2.3073 BFGS: 30 13:45:50 -125.126761 2.5044 BFGS: 31 13:45:50 -125.598436 2.7094 BFGS: 32 13:45:50 -126.145054 2.9462 BFGS: 33 13:45:50 -126.786232 3.1988 BFGS: 34 13:45:50 -127.545466 3.5012 BFGS: 35 13:45:50 -128.454561 3.8150 BFGS: 36 13:45:51 -129.545573 4.2040 BFGS: 37 13:45:51 -130.870777 4.5904 BFGS: 38 13:45:51 -132.468962 5.1243 BFGS: 39 13:45:51 -134.439797 5.5968 BFGS: 40 13:45:51 -136.797809 6.3567 BFGS: 41 13:45:51 -139.773100 6.9139 BFGS: 42 13:45:51 -143.279377 8.2294 BFGS: 43 13:45:51 -145.824290 10.8149 BFGS: 44 13:45:51 -150.493014 12.0149 BFGS: 45 13:45:51 -155.829622 13.2756 BFGS: 46 13:45:51 -161.843666 14.8653 BFGS: 47 13:45:51 -168.689255 16.8433 BFGS: 48 13:45:52 -176.520747 19.1540 BFGS: 49 13:45:52 -185.395670 21.3359 BFGS: 50 13:45:52 -194.962227 21.5569 BFGS: 51 13:45:52 -203.615621 13.7493 BFGS: 52 13:45:52 -206.789648 10.2441 BFGS: 53 13:45:52 -208.323008 10.1138 BFGS: 54 13:45:52 -209.694865 9.8953 BFGS: 55 13:45:52 -210.994657 9.6985 BFGS: 56 13:45:52 -212.263542 9.5288 BFGS: 57 13:45:52 -213.525192 9.3826 BFGS: 58 13:45:52 -214.789280 9.2484 BFGS: 59 13:45:52 -216.059019 9.1240 BFGS: 60 13:45:52 -217.331780 9.0060 BFGS: 61 13:45:53 -218.603227 8.8934 BFGS: 62 13:45:53 -219.866437 8.7854 BFGS: 63 13:45:53 -221.111602 8.6816 BFGS: 64 13:45:53 -222.327145 8.5819 BFGS: 65 13:45:53 -223.499101 8.4851 BFGS: 66 13:45:53 -224.614941 8.3916 BFGS: 67 13:45:53 -225.665749 8.2977 BFGS: 68 13:45:53 -226.648235 8.2065 BFGS: 69 13:45:53 -227.562957 8.1162 BFGS: 70 13:45:53 -228.415126 8.0261 BFGS: 71 13:45:53 -229.211463 7.9376 BFGS: 72 13:45:53 -229.959731 7.8500 BFGS: 73 13:45:53 -230.667144 7.7632 BFGS: 74 13:45:53 -231.340330 7.6846 BFGS: 75 13:45:53 -231.984455 7.5990 BFGS: 76 13:45:53 -232.603841 7.5119 BFGS: 77 13:45:53 -233.200056 7.4233 BFGS: 78 13:45:53 -233.775199 7.3321 BFGS: 79 13:45:53 -234.330780 7.2372 BFGS: 80 13:45:53 -234.867874 7.1376 BFGS: 81 13:45:53 -235.387256 7.0323 BFGS: 82 13:45:53 -235.889486 6.9201 BFGS: 83 13:45:53 -236.374993 6.8002 BFGS: 84 13:45:54 -236.844589 6.6780 BFGS: 85 13:45:54 -237.299425 6.5393 BFGS: 86 13:45:54 -237.738502 6.3927 BFGS: 87 13:45:54 -238.161872 6.2324 BFGS: 88 13:45:54 -238.569894 6.0656 BFGS: 89 13:45:54 -238.962872 5.8797 BFGS: 90 13:45:54 -239.341008 5.6800 BFGS: 91 13:45:54 -239.704696 5.4656 BFGS: 92 13:45:54 -240.053899 5.2356 BFGS: 93 13:45:54 -240.388799 4.9895 BFGS: 94 13:45:54 -240.709574 4.7263 BFGS: 95 13:45:54 -241.016664 4.4598 BFGS: 96 13:45:54 -241.310046 4.1598 BFGS: 97 13:45:54 -241.589928 3.8405 BFGS: 98 13:45:54 -241.856626 3.5010 BFGS: 99 13:45:54 -242.110436 3.1405 BFGS: 100 13:45:54 -242.351823 2.7578 BFGS: 101 13:45:54 -242.581457 2.3519 BFGS: 102 13:45:55 -242.800675 2.1555 BFGS: 103 13:45:55 -243.010765 2.0685 BFGS: 104 13:45:55 -243.213350 1.9687 BFGS: 105 13:45:55 -243.412861 1.8640 BFGS: 106 13:45:55 -243.611926 1.7368 BFGS: 107 13:45:55 -243.813639 1.6094 BFGS: 108 13:45:55 -244.004791 1.4970 BFGS: 109 13:45:55 -244.195279 1.5795 BFGS: 110 13:45:55 -244.388682 2.0688 BFGS: 111 13:45:55 -244.596086 2.5161 BFGS: 112 13:45:55 -244.828667 2.9089 BFGS: 113 13:45:55 -245.097672 3.2247 BFGS: 114 13:45:55 -245.412280 3.4710 BFGS: 115 13:45:55 -245.779332 3.6421 BFGS: 116 13:45:55 -246.203923 3.7560 BFGS: 117 13:45:56 -246.690944 3.8061 BFGS: 118 13:45:56 -247.243016 3.8175 BFGS: 119 13:45:56 -247.862716 3.7716 BFGS: 120 13:45:56 -248.552820 3.7015 BFGS: 121 13:45:56 -249.315655 3.5744 BFGS: 122 13:45:56 -250.153669 3.4384 BFGS: 123 13:45:56 -251.073087 3.2344 BFGS: 124 13:45:56 -252.079873 3.0392 BFGS: 125 13:45:56 -253.187118 3.1696 BFGS: 126 13:45:56 -254.411936 3.5318 BFGS: 127 13:45:56 -255.783917 3.9015 BFGS: 128 13:45:56 -257.341878 4.3055 BFGS: 129 13:45:56 -259.152778 4.7228 BFGS: 130 13:45:56 -261.308594 5.1825 BFGS: 131 13:45:56 -263.953224 5.8520 BFGS: 132 13:45:56 -267.265813 6.6042 BFGS: 133 13:45:56 -271.257883 7.7269 BFGS: 134 13:45:56 -275.516798 8.3854 BFGS: 135 13:45:56 -280.078393 8.6919 BFGS: 136 13:45:56 -284.596878 8.0437 BFGS: 137 13:45:56 -288.772138 7.4492 BFGS: 138 13:45:56 -291.467965 7.4190 BFGS: 139 13:45:56 -293.021344 7.3589 BFGS: 140 13:45:56 -294.157084 7.2810 BFGS: 141 13:45:56 -295.135987 7.1916 BFGS: 142 13:45:57 -296.036518 7.0682 BFGS: 143 13:45:57 -296.887715 6.9203 BFGS: 144 13:45:57 -297.700728 6.7569 BFGS: 145 13:45:57 -298.480722 6.5710 BFGS: 146 13:45:57 -299.229655 6.3667 BFGS: 147 13:45:57 -299.949965 6.1564 BFGS: 148 13:45:57 -300.641793 5.9229 BFGS: 149 13:45:57 -301.305515 5.6760 BFGS: 150 13:45:57 -301.941682 5.4201 BFGS: 151 13:45:57 -302.550702 5.1494 BFGS: 152 13:45:57 -303.133184 4.8724 BFGS: 153 13:45:57 -303.689860 4.5843 BFGS: 154 13:45:57 -304.221349 4.2830 BFGS: 155 13:45:57 -304.728831 3.9814 BFGS: 156 13:45:57 -305.213593 3.6714 BFGS: 157 13:45:57 -305.675776 3.3474 BFGS: 158 13:45:57 -306.117623 3.1509 BFGS: 159 13:45:57 -306.540584 3.1936 BFGS: 160 13:45:57 -306.946377 3.2436 BFGS: 161 13:45:57 -307.337151 3.2991 BFGS: 162 13:45:57 -307.715827 3.3599 BFGS: 163 13:45:57 -308.085065 3.4388 BFGS: 164 13:45:57 -308.447348 3.5100 BFGS: 165 13:45:58 -308.805572 3.5903 BFGS: 166 13:45:58 -309.161952 3.6723 BFGS: 167 13:45:58 -309.518747 3.7559 BFGS: 168 13:45:58 -309.876764 3.8414 BFGS: 169 13:45:58 -310.236542 3.9254 BFGS: 170 13:45:58 -310.598115 4.0051 BFGS: 171 13:45:58 -310.959872 4.0768 BFGS: 172 13:45:58 -311.320111 4.1360 BFGS: 173 13:45:58 -311.675865 4.1740 BFGS: 174 13:45:58 -312.024684 4.1833 BFGS: 175 13:45:58 -312.365402 4.1449 BFGS: 176 13:45:58 -312.698594 4.0577 BFGS: 177 13:45:58 -313.033967 4.4475 BFGS: 178 13:45:59 -313.417058 4.9483 BFGS: 179 13:45:59 -313.934368 5.1830 BFGS: 180 13:45:59 -314.860287 4.6262 BFGS: 181 13:45:59 -315.563917 3.8448 BFGS: 182 13:45:59 -316.164441 3.0618 BFGS: 183 13:45:59 -316.702440 2.3275 BFGS: 184 13:45:59 -317.180420 2.6027 BFGS: 185 13:45:59 -317.596864 2.8424 BFGS: 186 13:45:59 -317.950521 2.9946 BFGS: 187 13:45:59 -318.210919 3.0430 BFGS: 188 13:46:00 -318.399187 2.9966 BFGS: 189 13:46:00 -318.538815 2.8550 BFGS: 190 13:46:00 -318.646593 2.6409 BFGS: 191 13:46:00 -318.732549 2.3333 BFGS: 192 13:46:00 -318.804274 1.9559 BFGS: 193 13:46:00 -318.865102 1.4651 BFGS: 194 13:46:00 -318.917805 1.0484 BFGS: 195 13:46:00 -318.957638 0.6385 BFGS: 196 13:46:00 -318.973230 0.3931 BFGS: 197 13:46:00 -318.984131 0.3029 BFGS: 198 13:46:00 -318.988043 0.2606 BFGS: 199 13:46:00 -318.991357 0.2000 BFGS: 200 13:46:00 -318.994987 0.1423 BFGS: 201 13:46:00 -318.996523 0.0825 BFGS: 202 13:46:00 -318.997007 0.1160 BFGS: 203 13:46:00 -318.997242 0.1195 BFGS: 204 13:46:00 -318.997714 0.1309 BFGS: 205 13:46:00 -318.998390 0.1387 BFGS: 206 13:46:00 -318.999280 0.1641 BFGS: 207 13:46:00 -318.999925 0.1365 BFGS: 208 13:46:00 -319.000490 0.0531 BFGS: 209 13:46:00 -319.000595 0.0137 BFGS: 210 13:46:01 -319.000615 0.0043 BFGS: 211 13:46:01 -319.000616 0.0009 BFGS: 212 13:46:01 -319.000616 0.0001 BFGS: 213 13:46:01 -319.000616 0.0000 BFGS: 214 13:46:01 -319.000616 0.0000 BFGS: 215 13:46:01 -319.000616 0.0000 BFGS: 216 13:46:01 -319.000616 0.0000 BFGS: 217 13:46:01 -319.000616 0.0000 BFGS: 218 13:46:01 -319.000616 0.0000 Minimization converged after 218 steps. Maximum force component: 9.624966663003238e-09 eV/Angstrom Maximum stress component: 1.6322719098938156e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[9.97724987e-01 2.26070042e-01 4.16440963e-32] [2.27501333e-03 7.73929958e-01 4.16440963e-31] [7.73929958e-01 9.97724987e-01 4.16440963e-31] [2.26070042e-01 2.27501333e-03 0.00000000e+00] [4.97724987e-01 7.26070042e-01 5.00000000e-01] [5.02275013e-01 2.73929958e-01 5.00000000e-01] [2.73929958e-01 4.97724987e-01 5.00000000e-01] [7.26070042e-01 5.02275013e-01 5.00000000e-01] [7.28370023e-01 2.79977173e-01 8.32881927e-32] [2.71629977e-01 7.20022827e-01 0.00000000e+00] [7.20022827e-01 7.28370023e-01 9.16170120e-31] [2.79977173e-01 2.71629977e-01 0.00000000e+00] [2.28370023e-01 7.79977173e-01 5.00000000e-01] [7.71629977e-01 2.20022827e-01 5.00000000e-01] [2.20022827e-01 2.28370023e-01 5.00000000e-01] [7.79977173e-01 7.71629977e-01 5.00000000e-01] [4.71291666e-01 7.68361345e-02 0.00000000e+00] [5.28708334e-01 9.23163865e-01 0.00000000e+00] [9.23163865e-01 4.71291666e-01 0.00000000e+00] [7.68361345e-02 5.28708334e-01 0.00000000e+00] [9.71291666e-01 5.76836135e-01 5.00000000e-01] [2.87083340e-02 4.23163865e-01 5.00000000e-01] [4.23163865e-01 9.71291666e-01 5.00000000e-01] [5.76836135e-01 2.87083340e-02 5.00000000e-01]] cellpar = Cell([[7.599803449155107, -1.5345460507661658e-17, -6.264424934849767e-31], [1.5345460507661852e-17, 7.599803449155044, 1.5165895087519376e-15], [-7.959492285882467e-32, 1.7528502308408916e-15, 2.367865359137648]]) forces = [[ 8.30522330e-09 -1.91300133e-09 -3.81751682e-25] [-8.30522330e-09 1.91300133e-09 3.81749989e-25] [ 1.91300133e-09 8.30522330e-09 1.65736196e-24] [-1.91300133e-09 -8.30522330e-09 -1.65736243e-24] [ 8.30522330e-09 -1.91300133e-09 -3.81751215e-25] [-8.30522330e-09 1.91300133e-09 3.81748880e-25] [ 1.91300133e-09 8.30522330e-09 1.65736056e-24] [-1.91300133e-09 -8.30522330e-09 -1.65736336e-24] [ 7.04631309e-09 -1.46439329e-09 -2.92230939e-25] [-7.04631309e-09 1.46439329e-09 2.92225335e-25] [ 1.46439329e-09 7.04631309e-09 1.40613696e-24] [-1.46439329e-09 -7.04631309e-09 -1.40613696e-24] [ 7.04631309e-09 -1.46439329e-09 -2.92230939e-25] [-7.04631309e-09 1.46439329e-09 2.92225335e-25] [ 1.46439329e-09 7.04631309e-09 1.40613696e-24] [-1.46439329e-09 -7.04631309e-09 -1.40613696e-24] [ 5.41091698e-10 -9.62496666e-09 -1.92072475e-24] [-5.41091698e-10 9.62496666e-09 1.92072475e-24] [ 9.62496666e-09 5.41091698e-10 1.07979252e-25] [-9.62496666e-09 -5.41091698e-10 -1.07978318e-25] [ 5.41091698e-10 -9.62496666e-09 -1.92072533e-24] [-5.41091698e-10 9.62496666e-09 1.92072521e-24] [ 9.62496666e-09 5.41091698e-10 1.07980186e-25] [-9.62496666e-09 -5.41091698e-10 -1.07979252e-25]] stress = [ 1.25022674e-10 1.25022674e-10 1.63227191e-10 -1.21200910e-25 8.76740492e-32 -1.30157895e-44] energy per atom = -13.291692332018348 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0