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 12:33:59 -45.570489 1.587697 BFGS: 1 12:34:00 -45.869413 1.537392 BFGS: 2 12:34:00 -46.420290 1.428265 BFGS: 3 12:34:00 -46.867357 1.320353 BFGS: 4 12:34:01 -47.231732 1.214406 BFGS: 5 12:34:01 -47.525962 1.111588 BFGS: 6 12:34:01 -47.759077 1.013356 BFGS: 7 12:34:02 -47.939041 0.921223 BFGS: 8 12:34:02 -48.074115 0.836783 BFGS: 9 12:34:02 -48.173590 0.761614 BFGS: 10 12:34:03 -48.247986 0.697192 BFGS: 11 12:34:03 -48.308359 0.644512 BFGS: 12 12:34:03 -48.364294 0.603469 BFGS: 13 12:34:04 -48.421837 0.572572 BFGS: 14 12:34:04 -48.483550 0.549720 BFGS: 15 12:34:04 -48.549978 0.532958 BFGS: 16 12:34:05 -48.620802 0.520740 BFGS: 17 12:34:05 -48.695427 0.511920 BFGS: 18 12:34:05 -48.773211 0.505643 BFGS: 19 12:34:06 -48.853545 0.501222 BFGS: 20 12:34:06 -48.935878 0.498197 BFGS: 21 12:34:06 -49.019705 0.518371 BFGS: 22 12:34:07 -49.104569 0.545265 BFGS: 23 12:34:07 -49.190043 0.568449 BFGS: 24 12:34:07 -49.275736 0.588186 BFGS: 25 12:34:08 -49.361286 0.604625 BFGS: 26 12:34:08 -49.446356 0.618014 BFGS: 27 12:34:08 -49.530635 0.628495 BFGS: 28 12:34:09 -49.613840 0.636207 BFGS: 29 12:34:09 -49.695715 0.641308 BFGS: 30 12:34:09 -49.776036 0.643918 BFGS: 31 12:34:10 -49.854594 0.644132 BFGS: 32 12:34:10 -49.931213 0.642074 BFGS: 33 12:34:10 -50.005736 0.637870 BFGS: 34 12:34:11 -50.078029 0.631555 BFGS: 35 12:34:11 -50.147967 0.623201 BFGS: 36 12:34:11 -50.215437 0.612920 BFGS: 37 12:34:12 -50.280345 0.600760 BFGS: 38 12:34:12 -50.342602 0.586770 BFGS: 39 12:34:12 -50.402122 0.571073 BFGS: 40 12:34:13 -50.458836 0.553703 BFGS: 41 12:34:13 -50.512683 0.534760 BFGS: 42 12:34:13 -50.563618 0.514356 BFGS: 43 12:34:14 -50.611615 0.492617 BFGS: 44 12:34:14 -50.656675 0.469721 BFGS: 45 12:34:14 -50.698832 0.445919 BFGS: 46 12:34:15 -50.738161 0.421483 BFGS: 47 12:34:15 -50.774789 0.396808 BFGS: 48 12:34:15 -50.808903 0.372416 BFGS: 49 12:34:16 -50.840753 0.348957 BFGS: 50 12:34:16 -50.870670 0.327245 BFGS: 51 12:34:16 -50.899055 0.308206 BFGS: 52 12:34:17 -50.926379 0.292884 BFGS: 53 12:34:17 -50.953166 0.282230 BFGS: 54 12:34:17 -50.979962 0.276905 BFGS: 55 12:34:18 -51.007300 0.277073 BFGS: 56 12:34:18 -51.035661 0.282310 BFGS: 57 12:34:18 -51.065446 0.291694 BFGS: 58 12:34:19 -51.096954 0.303979 BFGS: 59 12:34:19 -51.130378 0.317921 BFGS: 60 12:34:19 -51.165816 0.332269 BFGS: 61 12:34:20 -51.203262 0.346010 BFGS: 62 12:34:20 -51.242637 0.358193 BFGS: 63 12:34:20 -51.283763 0.368065 BFGS: 64 12:34:21 -51.326397 0.374913 BFGS: 65 12:34:21 -51.370192 0.378092 BFGS: 66 12:34:21 -51.414716 0.376879 BFGS: 67 12:34:22 -51.459417 0.370666 BFGS: 68 12:34:22 -51.503597 0.358533 BFGS: 69 12:34:22 -51.546414 0.339489 BFGS: 70 12:34:23 -51.586779 0.312259 BFGS: 71 12:34:23 -51.623322 0.275157 BFGS: 72 12:34:23 -51.654160 0.240223 BFGS: 73 12:34:24 -51.671227 0.243130 BFGS: 74 12:34:24 -51.692140 0.199494 BFGS: 75 12:34:24 -51.710682 0.132597 BFGS: 76 12:34:25 -51.718223 0.120469 BFGS: 77 12:34:25 -51.722848 0.099116 BFGS: 78 12:34:25 -51.727375 0.092262 BFGS: 79 12:34:26 -51.730718 0.093078 BFGS: 80 12:34:26 -51.732308 0.099377 BFGS: 81 12:34:26 -51.733167 0.101792 BFGS: 82 12:34:26 -51.734294 0.100432 BFGS: 83 12:34:27 -51.736159 0.093441 BFGS: 84 12:34:27 -51.738568 0.080214 BFGS: 85 12:34:27 -51.741156 0.089018 BFGS: 86 12:34:28 -51.744242 0.110721 BFGS: 87 12:34:28 -51.748489 0.120554 BFGS: 88 12:34:28 -51.753979 0.117761 BFGS: 89 12:34:29 -51.758914 0.107138 BFGS: 90 12:34:29 -51.763452 0.101987 BFGS: 91 12:34:29 -51.767493 0.093798 BFGS: 92 12:34:30 -51.770891 0.081165 BFGS: 93 12:34:30 -51.773506 0.064272 BFGS: 94 12:34:30 -51.775225 0.045151 BFGS: 95 12:34:31 -51.775951 0.033990 BFGS: 96 12:34:31 -51.776091 0.027836 BFGS: 97 12:34:31 -51.776333 0.021140 BFGS: 98 12:34:32 -51.776380 0.020949 BFGS: 99 12:34:32 -51.776430 0.020733 BFGS: 100 12:34:32 -51.776471 0.020944 BFGS: 101 12:34:33 -51.776525 0.021509 BFGS: 102 12:34:33 -51.776587 0.021974 BFGS: 103 12:34:33 -51.776678 0.021938 BFGS: 104 12:34:34 -51.776817 0.020809 BFGS: 105 12:34:34 -51.777047 0.023992 BFGS: 106 12:34:34 -51.777430 0.028508 BFGS: 107 12:34:34 -51.778034 0.033872 BFGS: 108 12:34:35 -51.778791 0.040739 BFGS: 109 12:34:35 -51.779391 0.033689 BFGS: 110 12:34:35 -51.779642 0.014664 BFGS: 111 12:34:36 -51.779703 0.008614 BFGS: 112 12:34:36 -51.779726 0.006644 BFGS: 113 12:34:36 -51.779744 0.005626 BFGS: 114 12:34:37 -51.779758 0.005029 BFGS: 115 12:34:37 -51.779767 0.003173 BFGS: 116 12:34:37 -51.779772 0.002568 BFGS: 117 12:34:38 -51.779774 0.002045 BFGS: 118 12:34:38 -51.779775 0.001354 BFGS: 119 12:34:38 -51.779776 0.000594 BFGS: 120 12:34:39 -51.779776 0.000201 BFGS: 121 12:34:39 -51.779776 0.000069 BFGS: 122 12:34:39 -51.779776 0.000014 BFGS: 123 12:34:40 -51.779776 0.000004 BFGS: 124 12:34:40 -51.779776 0.000002 BFGS: 125 12:34:40 -51.779776 0.000001 BFGS: 126 12:34:41 -51.779776 0.000000 BFGS: 127 12:34:41 -51.779776 0.000000 BFGS: 128 12:34:41 -51.779776 0.000000 BFGS: 129 12:34:42 -51.779776 0.000000 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