element(s): ['Al', 'H'] AFLOW prototype label: AB3_oP24_58_ag_c2gh Parameter names: ['a', 'b/a', 'c/a', 'x3', 'y3', 'x4', 'y4', 'x5', 'y5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.3988', '1.360469', '1.0653293', '0.28890902', '0.58601857', '0.60031131', '0.64005599', '0.17779494', '0.80239021', '0.20393796', '0.086471435', '0.20045861'] model name: Sim_LAMMPS_BOP_ZhouWardFoster_2018_AlCuH__SM_834012669168_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'H', 'H', 'H', 'H'] representative atom coordinates = [[0. 0. 0. ] [0.28890902 0.58601857 0. ] [0. 0.5 0. ] [0.60031131 0.64005599 0. ] [0.17779494 0.80239021 0. ] [0.20393796 0.08647143 0.20045861]] spacegroup = 58 cell = [[5.3988, 0, 0], [0, 7.3449, 0], [0, 0, 5.7515]] ========================================= Step Time Energy fmax BFGS: 0 09:12:14 -45.570489 1.5877 BFGS: 1 09:12:14 -45.869413 1.5374 BFGS: 2 09:12:14 -46.420290 1.4283 BFGS: 3 09:12:14 -46.867357 1.3204 BFGS: 4 09:12:14 -47.231732 1.2144 BFGS: 5 09:12:14 -47.525962 1.1116 BFGS: 6 09:12:14 -47.759077 1.0134 BFGS: 7 09:12:14 -47.939041 0.9212 BFGS: 8 09:12:14 -48.074115 0.8368 BFGS: 9 09:12:14 -48.173590 0.7616 BFGS: 10 09:12:14 -48.247986 0.6972 BFGS: 11 09:12:14 -48.308359 0.6445 BFGS: 12 09:12:14 -48.364294 0.6035 BFGS: 13 09:12:14 -48.421837 0.5726 BFGS: 14 09:12:14 -48.483550 0.5497 BFGS: 15 09:12:14 -48.549978 0.5330 BFGS: 16 09:12:14 -48.620802 0.5207 BFGS: 17 09:12:15 -48.695427 0.5119 BFGS: 18 09:12:15 -48.773211 0.5056 BFGS: 19 09:12:15 -48.853545 0.5012 BFGS: 20 09:12:15 -48.935878 0.4982 BFGS: 21 09:12:15 -49.019705 0.5184 BFGS: 22 09:12:15 -49.104569 0.5453 BFGS: 23 09:12:15 -49.190043 0.5684 BFGS: 24 09:12:15 -49.275736 0.5882 BFGS: 25 09:12:15 -49.361286 0.6046 BFGS: 26 09:12:15 -49.446356 0.6180 BFGS: 27 09:12:15 -49.530635 0.6285 BFGS: 28 09:12:15 -49.613840 0.6362 BFGS: 29 09:12:15 -49.695715 0.6413 BFGS: 30 09:12:15 -49.776036 0.6439 BFGS: 31 09:12:15 -49.854594 0.6441 BFGS: 32 09:12:15 -49.931213 0.6421 BFGS: 33 09:12:15 -50.005736 0.6379 BFGS: 34 09:12:15 -50.078029 0.6316 BFGS: 35 09:12:15 -50.147967 0.6232 BFGS: 36 09:12:15 -50.215437 0.6129 BFGS: 37 09:12:15 -50.280345 0.6008 BFGS: 38 09:12:15 -50.342602 0.5868 BFGS: 39 09:12:15 -50.402122 0.5711 BFGS: 40 09:12:15 -50.458836 0.5537 BFGS: 41 09:12:15 -50.512683 0.5348 BFGS: 42 09:12:15 -50.563618 0.5144 BFGS: 43 09:12:15 -50.611615 0.4926 BFGS: 44 09:12:15 -50.656675 0.4697 BFGS: 45 09:12:15 -50.698832 0.4459 BFGS: 46 09:12:16 -50.738161 0.4215 BFGS: 47 09:12:16 -50.774789 0.3968 BFGS: 48 09:12:16 -50.808903 0.3724 BFGS: 49 09:12:16 -50.840753 0.3490 BFGS: 50 09:12:16 -50.870670 0.3272 BFGS: 51 09:12:16 -50.899055 0.3082 BFGS: 52 09:12:16 -50.926379 0.2929 BFGS: 53 09:12:16 -50.953166 0.2822 BFGS: 54 09:12:16 -50.979962 0.2769 BFGS: 55 09:12:16 -51.007300 0.2771 BFGS: 56 09:12:16 -51.035661 0.2823 BFGS: 57 09:12:16 -51.065446 0.2917 BFGS: 58 09:12:16 -51.096954 0.3040 BFGS: 59 09:12:16 -51.130378 0.3179 BFGS: 60 09:12:16 -51.165816 0.3323 BFGS: 61 09:12:16 -51.203262 0.3460 BFGS: 62 09:12:16 -51.242637 0.3582 BFGS: 63 09:12:16 -51.283763 0.3681 BFGS: 64 09:12:16 -51.326397 0.3749 BFGS: 65 09:12:16 -51.370192 0.3781 BFGS: 66 09:12:16 -51.414716 0.3769 BFGS: 67 09:12:16 -51.459417 0.3707 BFGS: 68 09:12:16 -51.503597 0.3585 BFGS: 69 09:12:16 -51.546414 0.3395 BFGS: 70 09:12:16 -51.586779 0.3123 BFGS: 71 09:12:16 -51.623322 0.2752 BFGS: 72 09:12:16 -51.654160 0.2402 BFGS: 73 09:12:16 -51.671227 0.2431 BFGS: 74 09:12:16 -51.692140 0.1995 BFGS: 75 09:12:16 -51.710682 0.1326 BFGS: 76 09:12:17 -51.718223 0.1205 BFGS: 77 09:12:17 -51.722848 0.0991 BFGS: 78 09:12:17 -51.727375 0.0923 BFGS: 79 09:12:17 -51.730718 0.0931 BFGS: 80 09:12:17 -51.732308 0.0994 BFGS: 81 09:12:17 -51.733167 0.1018 BFGS: 82 09:12:17 -51.734294 0.1004 BFGS: 83 09:12:17 -51.736159 0.0934 BFGS: 84 09:12:17 -51.738568 0.0802 BFGS: 85 09:12:17 -51.741156 0.0890 BFGS: 86 09:12:17 -51.744242 0.1107 BFGS: 87 09:12:17 -51.748489 0.1206 BFGS: 88 09:12:17 -51.753979 0.1178 BFGS: 89 09:12:17 -51.758914 0.1071 BFGS: 90 09:12:17 -51.763452 0.1020 BFGS: 91 09:12:17 -51.767493 0.0938 BFGS: 92 09:12:17 -51.770891 0.0812 BFGS: 93 09:12:17 -51.773506 0.0643 BFGS: 94 09:12:17 -51.775225 0.0452 BFGS: 95 09:12:17 -51.775951 0.0340 BFGS: 96 09:12:17 -51.776091 0.0278 BFGS: 97 09:12:17 -51.776333 0.0211 BFGS: 98 09:12:17 -51.776380 0.0209 BFGS: 99 09:12:17 -51.776430 0.0207 BFGS: 100 09:12:17 -51.776471 0.0209 BFGS: 101 09:12:17 -51.776525 0.0215 BFGS: 102 09:12:17 -51.776587 0.0220 BFGS: 103 09:12:17 -51.776678 0.0219 BFGS: 104 09:12:17 -51.776817 0.0208 BFGS: 105 09:12:17 -51.777047 0.0240 BFGS: 106 09:12:17 -51.777430 0.0285 BFGS: 107 09:12:17 -51.778034 0.0339 BFGS: 108 09:12:18 -51.778791 0.0407 BFGS: 109 09:12:18 -51.779391 0.0337 BFGS: 110 09:12:18 -51.779642 0.0147 BFGS: 111 09:12:18 -51.779703 0.0086 BFGS: 112 09:12:18 -51.779726 0.0066 BFGS: 113 09:12:18 -51.779744 0.0056 BFGS: 114 09:12:18 -51.779758 0.0050 BFGS: 115 09:12:18 -51.779767 0.0032 BFGS: 116 09:12:18 -51.779772 0.0026 BFGS: 117 09:12:18 -51.779774 0.0020 BFGS: 118 09:12:18 -51.779775 0.0014 BFGS: 119 09:12:18 -51.779776 0.0006 BFGS: 120 09:12:18 -51.779776 0.0002 BFGS: 121 09:12:18 -51.779776 0.0001 BFGS: 122 09:12:18 -51.779776 0.0000 BFGS: 123 09:12:18 -51.779776 0.0000 BFGS: 124 09:12:18 -51.779776 0.0000 BFGS: 125 09:12:18 -51.779776 0.0000 BFGS: 126 09:12:18 -51.779776 0.0000 BFGS: 127 09:12:18 -51.779776 0.0000 BFGS: 128 09:12:18 -51.779776 0.0000 BFGS: 129 09:12:18 -51.779776 0.0000 Minimization converged after 129 steps. Maximum force component: 2.6124679251219706e-09 eV/Angstrom Maximum stress component: 5.6453044997515437e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.74547392e-01 5.99629296e-01 1.35152463e-35] [7.25452608e-01 4.00370704e-01 0.00000000e+00] [2.25452608e-01 9.96292965e-02 5.00000000e-01] [7.74547392e-01 9.00370704e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.88507321e-01 6.15077114e-01 2.08650247e-36] [4.11492679e-01 3.84922886e-01 0.00000000e+00] [9.11492679e-01 1.15077114e-01 5.00000000e-01] [8.85073208e-02 8.84922886e-01 5.00000000e-01] [2.00842929e-01 8.20184163e-01 0.00000000e+00] [7.99157071e-01 1.79815837e-01 0.00000000e+00] [2.99157071e-01 3.20184163e-01 5.00000000e-01] [7.00842929e-01 6.79815837e-01 5.00000000e-01] [1.78709197e-01 9.40249881e-02 2.10905404e-01] [8.21290803e-01 9.05975012e-01 2.10905404e-01] [3.21290803e-01 5.94024988e-01 2.89094596e-01] [6.78709197e-01 4.05975012e-01 2.89094596e-01] [8.21290803e-01 9.05975012e-01 7.89094596e-01] [1.78709197e-01 9.40249881e-02 7.89094596e-01] [6.78709197e-01 4.05975012e-01 7.10905404e-01] [3.21290803e-01 5.94024988e-01 7.10905404e-01]] cellpar = Cell([[6.118640252115113, -2.8989305435332106e-36, 0.0], [-3.443593417914132e-36, 8.193673684343903, 0.0], [0.0, 0.0, 6.525857526424444]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.61246793e-09 7.08847047e-10 0.00000000e+00] [-2.61246793e-09 -7.08847047e-10 0.00000000e+00] [-2.61246793e-09 7.08847047e-10 0.00000000e+00] [ 2.61246793e-09 -7.08847047e-10 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-8.73901072e-10 -1.31421439e-09 0.00000000e+00] [ 8.73901072e-10 1.31421439e-09 0.00000000e+00] [ 8.73901072e-10 -1.31421439e-09 0.00000000e+00] [-8.73901072e-10 1.31421439e-09 0.00000000e+00] [-8.28614441e-11 -1.28861667e-09 0.00000000e+00] [ 8.28614441e-11 1.28861667e-09 0.00000000e+00] [ 8.28614441e-11 -1.28861667e-09 0.00000000e+00] [-8.28614441e-11 1.28861667e-09 0.00000000e+00] [-4.17600291e-10 -4.19807663e-10 -1.21899314e-10] [ 4.17600291e-10 4.19807663e-10 -1.21899314e-10] [ 4.17600291e-10 -4.19807663e-10 1.21899314e-10] [-4.17600291e-10 4.19807663e-10 1.21899314e-10] [ 4.17600291e-10 4.19807663e-10 1.21899314e-10] [-4.17600291e-10 -4.19807663e-10 1.21899314e-10] [-4.17600291e-10 4.19807663e-10 -1.21899314e-10] [ 4.17600291e-10 -4.19807663e-10 -1.21899314e-10]] stress = [-1.09457038e-11 5.64530450e-11 5.50074626e-12 0.00000000e+00 0.00000000e+00 -9.83437733e-34] energy per atom = -2.157490656977475 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0