element(s): ['Al', 'H'] AFLOW prototype label: AB3_cF64_227_c_f Parameter names: ['a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.9906', '0.92819386'] model name: Sim_LAMMPS_BOP_ZhouWardFoster_2018_AlCuH__SM_834012669168_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'H'] representative atom coordinates = [[0.125 0.125 0.125 ] [0.19680614 0. 0. ]] spacegroup = 227 cell = [[8.9906, 0, 0], [0, 8.9906, 0], [0, 0, 8.9906]] ========================================= Step Time Energy fmax BFGS: 0 12:18:51 -123.229291 1.573517 BFGS: 1 12:18:53 -123.682479 1.529785 BFGS: 2 12:18:54 -124.542044 1.437135 BFGS: 3 12:18:55 -125.240419 1.349042 BFGS: 4 12:18:56 -125.805191 1.265389 BFGS: 5 12:18:58 -126.258498 1.186071 BFGS: 6 12:18:59 -126.618495 1.111202 BFGS: 7 12:19:00 -126.900529 1.040859 BFGS: 8 12:19:01 -127.118012 0.975285 BFGS: 9 12:19:03 -127.283132 0.914756 BFGS: 10 12:19:04 -127.407366 0.859655 BFGS: 11 12:19:05 -127.501782 0.810405 BFGS: 12 12:19:06 -127.576942 0.767319 BFGS: 13 12:19:07 -127.642263 0.730500 BFGS: 14 12:19:08 -127.704902 0.699570 BFGS: 15 12:19:10 -127.769224 0.673754 BFGS: 16 12:19:11 -127.837297 0.652132 BFGS: 17 12:19:12 -127.909789 0.633818 BFGS: 18 12:19:13 -127.986703 0.618190 BFGS: 19 12:19:14 -128.067724 0.604681 BFGS: 20 12:19:15 -128.152449 0.592810 BFGS: 21 12:19:16 -128.240504 0.582370 BFGS: 22 12:19:17 -128.331496 0.573062 BFGS: 23 12:19:18 -128.425090 0.564657 BFGS: 24 12:19:19 -128.521006 0.557066 BFGS: 25 12:19:20 -128.618980 0.550136 BFGS: 26 12:19:21 -128.718789 0.543775 BFGS: 27 12:19:22 -128.820237 0.537879 BFGS: 28 12:19:23 -128.923155 0.532407 BFGS: 29 12:19:24 -129.027391 0.527304 BFGS: 30 12:19:25 -129.132807 0.522506 BFGS: 31 12:19:26 -129.239283 0.517975 BFGS: 32 12:19:27 -129.346711 0.513688 BFGS: 33 12:19:28 -129.454991 0.509594 BFGS: 34 12:19:29 -129.564036 0.505685 BFGS: 35 12:19:30 -129.673763 0.501933 BFGS: 36 12:19:31 -129.784098 0.498331 BFGS: 37 12:19:32 -129.894971 0.494840 BFGS: 38 12:19:33 -130.006319 0.491447 BFGS: 39 12:19:34 -130.118086 0.488139 BFGS: 40 12:19:35 -130.230223 0.484911 BFGS: 41 12:19:36 -130.342682 0.481756 BFGS: 42 12:19:37 -130.455424 0.478657 BFGS: 43 12:19:38 -130.568414 0.475615 BFGS: 44 12:19:39 -130.681621 0.472618 BFGS: 45 12:19:40 -130.795023 0.469670 BFGS: 46 12:19:41 -130.908596 0.466756 BFGS: 47 12:19:42 -131.022324 0.463872 BFGS: 48 12:19:43 -131.136193 0.461015 BFGS: 49 12:19:44 -131.250190 0.460299 BFGS: 50 12:19:45 -131.364304 0.464289 BFGS: 51 12:19:46 -131.478527 0.468201 BFGS: 52 12:19:47 -131.592850 0.472039 BFGS: 53 12:19:48 -131.707264 0.475799 BFGS: 54 12:19:49 -131.821763 0.479489 BFGS: 55 12:19:50 -131.936339 0.483101 BFGS: 56 12:19:51 -132.050984 0.486634 BFGS: 57 12:19:52 -132.165693 0.490088 BFGS: 58 12:19:54 -132.280457 0.493459 BFGS: 59 12:19:55 -132.395270 0.496754 BFGS: 60 12:19:56 -132.510125 0.499970 BFGS: 61 12:19:57 -132.625015 0.503097 BFGS: 62 12:19:58 -132.739931 0.506142 BFGS: 63 12:19:59 -132.854867 0.509091 BFGS: 64 12:20:01 -132.969814 0.511985 BFGS: 65 12:20:02 -133.084766 0.514786 BFGS: 66 12:20:03 -133.199713 0.517492 BFGS: 67 12:20:05 -133.314648 0.520112 BFGS: 68 12:20:06 -133.429562 0.522621 BFGS: 69 12:20:07 -133.544446 0.525044 BFGS: 70 12:20:09 -133.659291 0.527379 BFGS: 71 12:20:10 -133.774087 0.529630 BFGS: 72 12:20:11 -133.888826 0.531786 BFGS: 73 12:20:13 -134.003496 0.533845 BFGS: 74 12:20:14 -134.118089 0.535798 BFGS: 75 12:20:16 -134.232594 0.537668 BFGS: 76 12:20:17 -134.347001 0.539432 BFGS: 77 12:20:18 -134.461299 0.541107 BFGS: 78 12:20:19 -134.575476 0.542643 BFGS: 79 12:20:21 -134.689521 0.544080 BFGS: 80 12:20:22 -134.803423 0.545419 BFGS: 81 12:20:23 -134.917170 0.546651 BFGS: 82 12:20:25 -135.030749 0.547793 BFGS: 83 12:20:26 -135.144148 0.548822 BFGS: 84 12:20:27 -135.257355 0.549737 BFGS: 85 12:20:29 -135.370357 0.550538 BFGS: 86 12:20:30 -135.483140 0.551221 BFGS: 87 12:20:32 -135.595691 0.551791 BFGS: 88 12:20:33 -135.707996 0.552249 BFGS: 89 12:20:34 -135.820042 0.552590 BFGS: 90 12:20:35 -135.931813 0.552820 BFGS: 91 12:20:37 -136.043296 0.552926 BFGS: 92 12:20:38 -136.154476 0.552911 BFGS: 93 12:20:39 -136.265338 0.552774 BFGS: 94 12:20:40 -136.375866 0.552514 BFGS: 95 12:20:41 -136.486046 0.552128 BFGS: 96 12:20:42 -136.595861 0.551621 BFGS: 97 12:20:43 -136.705295 0.550987 BFGS: 98 12:20:45 -136.814333 0.550225 BFGS: 99 12:20:46 -136.922958 0.549338 BFGS: 100 12:20:47 -137.031153 0.548309 BFGS: 101 12:20:48 -137.138901 0.547154 BFGS: 102 12:20:49 -137.246184 0.545856 BFGS: 103 12:20:50 -137.352987 0.544457 BFGS: 104 12:20:51 -137.459291 0.542919 BFGS: 105 12:20:52 -137.565079 0.541235 BFGS: 106 12:20:53 -137.670332 0.539424 BFGS: 107 12:20:54 -137.775033 0.537451 BFGS: 108 12:20:56 -137.879163 0.535348 BFGS: 109 12:20:57 -137.982703 0.533102 BFGS: 110 12:20:58 -138.085634 0.530741 BFGS: 111 12:20:59 -138.187939 0.528236 BFGS: 112 12:21:00 -138.289597 0.525586 BFGS: 113 12:21:01 -138.390589 0.522789 BFGS: 114 12:21:03 -138.490897 0.519849 BFGS: 115 12:21:04 -138.590500 0.516765 BFGS: 116 12:21:05 -138.689379 0.513538 BFGS: 117 12:21:06 -138.787513 0.510161 BFGS: 118 12:21:07 -138.884883 0.506640 BFGS: 119 12:21:09 -138.981469 0.502974 BFGS: 120 12:21:10 -139.077249 0.499164 BFGS: 121 12:21:11 -139.172205 0.495205 BFGS: 122 12:21:12 -139.266314 0.491101 BFGS: 123 12:21:13 -139.359558 0.486848 BFGS: 124 12:21:15 -139.451914 0.482450 BFGS: 125 12:21:16 -139.543361 0.477903 BFGS: 126 12:21:17 -139.633880 0.473206 BFGS: 127 12:21:18 -139.723449 0.468358 BFGS: 128 12:21:19 -139.812047 0.463361 BFGS: 129 12:21:20 -139.899653 0.458214 BFGS: 130 12:21:22 -139.986245 0.452919 BFGS: 131 12:21:23 -140.071803 0.447470 BFGS: 132 12:21:24 -140.156305 0.441872 BFGS: 133 12:21:25 -140.239730 0.436125 BFGS: 134 12:21:26 -140.322055 0.430233 BFGS: 135 12:21:28 -140.403262 0.424191 BFGS: 136 12:21:29 -140.483326 0.418002 BFGS: 137 12:21:30 -140.562228 0.411656 BFGS: 138 12:21:31 -140.639947 0.405163 BFGS: 139 12:21:32 -140.716460 0.398523 BFGS: 140 12:21:33 -140.791746 0.391738 BFGS: 141 12:21:34 -140.865784 0.384806 BFGS: 142 12:21:35 -140.938553 0.377727 BFGS: 143 12:21:36 -141.010033 0.370499 BFGS: 144 12:21:37 -141.080201 0.363129 BFGS: 145 12:21:39 -141.149037 0.355613 BFGS: 146 12:21:40 -141.216520 0.347955 BFGS: 147 12:21:41 -141.282629 0.340145 BFGS: 148 12:21:42 -141.347343 0.332197 BFGS: 149 12:21:44 -141.410643 0.324108 BFGS: 150 12:21:45 -141.472507 0.315893 BFGS: 151 12:21:46 -141.532915 0.307535 BFGS: 152 12:21:47 -141.591847 0.299037 BFGS: 153 12:21:48 -141.649283 0.290393 BFGS: 154 12:21:49 -141.705203 0.281618 BFGS: 155 12:21:51 -141.759589 0.272709 BFGS: 156 12:21:52 -141.812420 0.263676 BFGS: 157 12:21:53 -141.863677 0.254510 BFGS: 158 12:21:54 -141.913341 0.245219 BFGS: 159 12:21:55 -141.961394 0.235789 BFGS: 160 12:21:56 -142.007817 0.226240 BFGS: 161 12:21:57 -142.052593 0.216568 BFGS: 162 12:21:59 -142.095702 0.206792 BFGS: 163 12:22:00 -142.137128 0.196890 BFGS: 164 12:22:01 -142.176854 0.186869 BFGS: 165 12:22:02 -142.214862 0.176719 BFGS: 166 12:22:03 -142.251137 0.166467 BFGS: 167 12:22:04 -142.285662 0.156113 BFGS: 168 12:22:05 -142.318421 0.145666 BFGS: 169 12:22:06 -142.349400 0.135123 BFGS: 170 12:22:08 -142.378583 0.124445 BFGS: 171 12:22:09 -142.405957 0.113682 BFGS: 172 12:22:10 -142.431508 0.102828 BFGS: 173 12:22:11 -142.455224 0.091916 BFGS: 174 12:22:12 -142.477091 0.082952 BFGS: 175 12:22:13 -142.497098 0.078383 BFGS: 176 12:22:14 -142.515236 0.073791 BFGS: 177 12:22:16 -142.531494 0.069164 BFGS: 178 12:22:17 -142.545867 0.064448 BFGS: 179 12:22:18 -142.558345 0.059698 BFGS: 180 12:22:19 -142.568924 0.054903 BFGS: 181 12:22:20 -142.577604 0.050086 BFGS: 182 12:22:21 -142.584388 0.045203 BFGS: 183 12:22:22 -142.589285 0.040246 BFGS: 184 12:22:23 -142.592318 0.035202 BFGS: 185 12:22:25 -142.593554 0.042663 BFGS: 186 12:22:26 -142.593688 0.044235 BFGS: 187 12:22:27 -142.594108 0.046497 BFGS: 188 12:22:28 -142.595023 0.047423 BFGS: 189 12:22:29 -142.596919 0.043313 BFGS: 190 12:22:30 -142.599570 0.029371 BFGS: 191 12:22:31 -142.601552 0.010217 BFGS: 192 12:22:32 -142.602118 0.002236 BFGS: 193 12:22:34 -142.602170 0.000416 BFGS: 194 12:22:35 -142.602172 0.000059 BFGS: 195 12:22:36 -142.602172 0.000002 BFGS: 196 12:22:37 -142.602172 0.000000 BFGS: 197 12:22:38 -142.602172 0.000000 Minimization converged after 197 steps. Maximum force component: 2.9423449643062256e-10 eV/Angstrom Maximum stress component: 2.7862140486910396e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'] basis = [[1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01] [1.81915784e-01 0.00000000e+00 2.05205998e-32] [8.18084216e-01 5.00000000e-01 5.00000000e-01] [3.18084216e-01 5.00000000e-01 0.00000000e+00] [6.81915784e-01 0.00000000e+00 5.00000000e-01] [1.54137486e-33 1.81915784e-01 0.00000000e+00] [5.00000000e-01 8.18084216e-01 5.00000000e-01] [6.16302576e-33 3.18084216e-01 5.00000000e-01] [5.00000000e-01 6.81915784e-01 2.37017513e-32] [2.24858085e-33 0.00000000e+00 1.81915784e-01] [5.00000000e-01 5.00000000e-01 8.18084216e-01] [5.00000000e-01 0.00000000e+00 3.18084216e-01] [0.00000000e+00 5.00000000e-01 6.81915784e-01] [7.50000000e-01 4.31915784e-01 7.50000000e-01] [2.50000000e-01 6.80842160e-02 2.50000000e-01] [2.50000000e-01 5.68084216e-01 7.50000000e-01] [7.50000000e-01 9.31915784e-01 2.50000000e-01] [9.31915784e-01 2.50000000e-01 7.50000000e-01] [5.68084216e-01 7.50000000e-01 2.50000000e-01] [6.80842160e-02 2.50000000e-01 2.50000000e-01] [4.31915784e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 5.68084216e-01] [2.50000000e-01 7.50000000e-01 9.31915784e-01] [7.50000000e-01 7.50000000e-01 4.31915784e-01] [2.50000000e-01 2.50000000e-01 6.80842160e-02] [9.31915784e-01 7.50000000e-01 2.50000000e-01] [5.68084216e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 9.31915784e-01 7.50000000e-01] [7.50000000e-01 5.68084216e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 9.31915784e-01] [2.50000000e-01 7.50000000e-01 5.68084216e-01] [0.00000000e+00 6.81915784e-01 5.00000000e-01] [5.00000000e-01 3.18084216e-01 3.84686152e-32] [3.18084216e-01 0.00000000e+00 5.00000000e-01] [6.81915784e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 6.81915784e-01] [0.00000000e+00 5.00000000e-01 3.18084216e-01] [1.81915784e-01 5.00000000e-01 5.00000000e-01] [8.18084216e-01 0.00000000e+00 0.00000000e+00] [0.00000000e+00 8.18084216e-01 0.00000000e+00] [5.00000000e-01 1.81915784e-01 5.00000000e-01] [6.80842160e-02 7.50000000e-01 7.50000000e-01] [4.31915784e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 6.80842160e-02] [2.50000000e-01 2.50000000e-01 4.31915784e-01] [2.50000000e-01 4.31915784e-01 2.50000000e-01] [7.50000000e-01 6.80842160e-02 7.50000000e-01] [5.00000000e-01 5.00000000e-01 1.81915784e-01] [0.00000000e+00 0.00000000e+00 8.18084216e-01]] cellpar = Cell([[10.303370168552533, -9.546922382226935e-33, -1.2480389313847513e-32], [-7.866809829063168e-33, 10.303370168552533, 7.153800763978136e-18], [1.2240941498481296e-32, 7.153800763978141e-18, 10.303370168552533]]) forces = [[ 2.11664737e-31 -1.32266103e-49 -1.90498264e-31] [ 1.69331790e-31 -5.29161844e-31 -4.23329475e-31] [-3.17497106e-31 -3.59830054e-31 8.78408660e-31] [ 2.11664737e-31 1.31232137e-30 6.77327160e-31] [-3.80996527e-31 3.80996527e-31 -3.38663580e-31] [ 5.92661265e-31 -9.52491319e-32 -1.69331790e-31] [ 3.38663580e-31 2.75164159e-31 3.38663580e-31] [ 1.26998842e-31 -3.17497106e-31 1.69331790e-31] [-3.38663580e-31 7.19660107e-31 -2.53997685e-31] [ 6.34994212e-32 -8.46658950e-32 4.23329475e-31] [ 5.07995370e-31 -6.98493634e-31 -4.02163001e-31] [ 1.12696329e-63 -6.77327160e-31 5.13286988e-31] [ 5.07995370e-31 -2.35139739e-49 -3.38663580e-31] [ 1.47259669e-64 -1.26998842e-31 4.23329475e-32] [-4.23329475e-32 3.38663580e-31 -1.35465432e-30] [-1.18559280e-64 -4.23329475e-32 -1.26998842e-31] [ 2.94234496e-10 -1.08058632e-32 4.23329475e-32] [-2.94234496e-10 2.11664737e-32 -4.23329475e-32] [-2.94234496e-10 2.11664737e-32 3.56403891e-43] [ 2.94234496e-10 -5.19240059e-32 3.17497106e-32] [-1.26998842e-31 2.94234496e-10 2.04376556e-28] [ 1.05832369e-31 -2.94234496e-10 -2.04437410e-28] [ 7.55709258e-32 -2.94234496e-10 -2.04464198e-28] [-4.23329475e-32 2.94234496e-10 2.04270724e-28] [-4.20022213e-32 2.04254353e-28 2.94234496e-10] [-3.49565938e-43 -2.04291890e-28 -2.94234496e-10] [ 4.23329475e-32 -2.04313056e-28 -2.94234496e-10] [ 7.93742765e-32 2.04238974e-28 2.94234496e-10] [-5.29161844e-32 2.94234496e-10 2.04365973e-28] [ 1.24353033e-31 -2.94234496e-10 -2.04291890e-28] [ 2.11664737e-32 -2.94234496e-10 -2.04365973e-28] [-1.48165316e-31 2.94234496e-10 2.04276015e-28] [ 2.94234496e-10 1.58748553e-31 1.42873698e-31] [-2.94234496e-10 -3.17497106e-32 5.02703751e-32] [-2.94234496e-10 -2.11664737e-31 1.58748553e-31] [ 2.94234496e-10 -9.52491319e-32 7.40826581e-32] [-5.82078028e-32 -2.04265432e-28 -2.94234496e-10] [-6.34994212e-32 2.04249557e-28 2.94234496e-10] [ 5.29161844e-32 2.04298505e-28 2.94234496e-10] [-1.58748553e-31 -2.04114621e-28 -2.94234496e-10] [ 2.94234496e-10 2.38122830e-32 2.11664737e-32] [-2.94234496e-10 -1.16415606e-31 -2.53997685e-31] [-9.92178457e-33 2.94234496e-10 2.04424842e-28] [ 2.27870319e-31 -2.94234496e-10 -2.04251707e-28] [ 5.29161844e-32 2.04315702e-28 2.94234496e-10] [-1.34936270e-31 -2.04389785e-28 -2.94234496e-10] [ 5.29161844e-32 2.94234496e-10 2.04365973e-28] [ 5.29161844e-32 -2.94234496e-10 -2.04387139e-28] [-2.94234496e-10 -2.43414448e-31 -1.58748553e-31] [ 2.94234496e-10 6.34994212e-32 -3.56403832e-43] [-3.17497106e-32 2.04258156e-28 2.94234496e-10] [-1.26998842e-31 -2.04249557e-28 -2.94234496e-10] [ 2.94234496e-10 1.48165316e-31 -2.63258017e-31] [-2.94234496e-10 2.01081501e-31 -2.11664737e-32] [ 2.64580922e-33 -2.94234496e-10 -2.04270724e-28] [-1.26998842e-31 2.94234496e-10 2.04344806e-28] [-2.94234496e-10 -1.24187670e-31 -2.31508307e-31] [ 2.94234496e-10 -7.93742765e-33 -4.92781967e-32] [-6.87910397e-32 -2.04365973e-28 -2.94234496e-10] [-6.61452305e-32 2.04228391e-28 2.94234496e-10] [ 5.29161844e-32 2.94234496e-10 2.04270724e-28] [-2.11664737e-32 -2.94234496e-10 -2.04384493e-28] [ 9.52491319e-32 2.04207224e-28 2.94234496e-10] [-8.46658950e-32 -2.04344806e-28 -2.94234496e-10]] stress = [-2.78621405e-11 -2.78621405e-11 -2.78621405e-11 -1.62854739e-29 -3.22217321e-59 7.37226860e-63] energy per atom = -2.2281589345489192 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0