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 13:57:48 -123.229291 1.5735 BFGS: 1 13:57:48 -123.682479 1.5298 BFGS: 2 13:57:49 -124.542044 1.4371 BFGS: 3 13:57:49 -125.240419 1.3490 BFGS: 4 13:57:49 -125.805191 1.2654 BFGS: 5 13:57:49 -126.258498 1.1861 BFGS: 6 13:57:49 -126.618495 1.1112 BFGS: 7 13:57:49 -126.900529 1.0409 BFGS: 8 13:57:49 -127.118012 0.9753 BFGS: 9 13:57:50 -127.283132 0.9148 BFGS: 10 13:57:50 -127.407366 0.8597 BFGS: 11 13:57:50 -127.501782 0.8104 BFGS: 12 13:57:50 -127.576942 0.7673 BFGS: 13 13:57:50 -127.642263 0.7305 BFGS: 14 13:57:50 -127.704902 0.6996 BFGS: 15 13:57:51 -127.769224 0.6738 BFGS: 16 13:57:51 -127.837297 0.6521 BFGS: 17 13:57:51 -127.909789 0.6338 BFGS: 18 13:57:51 -127.986703 0.6182 BFGS: 19 13:57:51 -128.067724 0.6047 BFGS: 20 13:57:51 -128.152449 0.5928 BFGS: 21 13:57:51 -128.240504 0.5824 BFGS: 22 13:57:51 -128.331496 0.5731 BFGS: 23 13:57:51 -128.425090 0.5647 BFGS: 24 13:57:51 -128.521006 0.5571 BFGS: 25 13:57:51 -128.618980 0.5501 BFGS: 26 13:57:51 -128.718789 0.5438 BFGS: 27 13:57:52 -128.820237 0.5379 BFGS: 28 13:57:52 -128.923155 0.5324 BFGS: 29 13:57:52 -129.027391 0.5273 BFGS: 30 13:57:52 -129.132807 0.5225 BFGS: 31 13:57:52 -129.239283 0.5180 BFGS: 32 13:57:52 -129.346711 0.5137 BFGS: 33 13:57:52 -129.454991 0.5096 BFGS: 34 13:57:52 -129.564036 0.5057 BFGS: 35 13:57:52 -129.673763 0.5019 BFGS: 36 13:57:52 -129.784098 0.4983 BFGS: 37 13:57:52 -129.894971 0.4948 BFGS: 38 13:57:52 -130.006319 0.4914 BFGS: 39 13:57:53 -130.118086 0.4881 BFGS: 40 13:57:53 -130.230223 0.4849 BFGS: 41 13:57:53 -130.342682 0.4818 BFGS: 42 13:57:53 -130.455424 0.4787 BFGS: 43 13:57:53 -130.568414 0.4756 BFGS: 44 13:57:53 -130.681621 0.4726 BFGS: 45 13:57:53 -130.795023 0.4697 BFGS: 46 13:57:53 -130.908596 0.4668 BFGS: 47 13:57:53 -131.022324 0.4639 BFGS: 48 13:57:53 -131.136193 0.4610 BFGS: 49 13:57:53 -131.250190 0.4603 BFGS: 50 13:57:53 -131.364304 0.4643 BFGS: 51 13:57:53 -131.478527 0.4682 BFGS: 52 13:57:54 -131.592850 0.4720 BFGS: 53 13:57:54 -131.707264 0.4758 BFGS: 54 13:57:54 -131.821763 0.4795 BFGS: 55 13:57:54 -131.936339 0.4831 BFGS: 56 13:57:54 -132.050984 0.4866 BFGS: 57 13:57:54 -132.165693 0.4901 BFGS: 58 13:57:54 -132.280457 0.4935 BFGS: 59 13:57:54 -132.395270 0.4968 BFGS: 60 13:57:54 -132.510125 0.5000 BFGS: 61 13:57:54 -132.625015 0.5031 BFGS: 62 13:57:54 -132.739931 0.5061 BFGS: 63 13:57:54 -132.854867 0.5091 BFGS: 64 13:57:55 -132.969814 0.5120 BFGS: 65 13:57:55 -133.084766 0.5148 BFGS: 66 13:57:55 -133.199713 0.5175 BFGS: 67 13:57:55 -133.314648 0.5201 BFGS: 68 13:57:55 -133.429562 0.5226 BFGS: 69 13:57:55 -133.544446 0.5250 BFGS: 70 13:57:55 -133.659291 0.5274 BFGS: 71 13:57:55 -133.774087 0.5296 BFGS: 72 13:57:55 -133.888826 0.5318 BFGS: 73 13:57:55 -134.003496 0.5338 BFGS: 74 13:57:55 -134.118089 0.5358 BFGS: 75 13:57:55 -134.232594 0.5377 BFGS: 76 13:57:56 -134.347001 0.5394 BFGS: 77 13:57:56 -134.461299 0.5411 BFGS: 78 13:57:56 -134.575476 0.5426 BFGS: 79 13:57:56 -134.689521 0.5441 BFGS: 80 13:57:56 -134.803423 0.5454 BFGS: 81 13:57:56 -134.917170 0.5467 BFGS: 82 13:57:56 -135.030749 0.5478 BFGS: 83 13:57:56 -135.144148 0.5488 BFGS: 84 13:57:56 -135.257355 0.5497 BFGS: 85 13:57:56 -135.370357 0.5505 BFGS: 86 13:57:56 -135.483140 0.5512 BFGS: 87 13:57:56 -135.595691 0.5518 BFGS: 88 13:57:56 -135.707996 0.5522 BFGS: 89 13:57:57 -135.820042 0.5526 BFGS: 90 13:57:57 -135.931813 0.5528 BFGS: 91 13:57:57 -136.043296 0.5529 BFGS: 92 13:57:57 -136.154476 0.5529 BFGS: 93 13:57:57 -136.265338 0.5528 BFGS: 94 13:57:57 -136.375866 0.5525 BFGS: 95 13:57:57 -136.486046 0.5521 BFGS: 96 13:57:57 -136.595861 0.5516 BFGS: 97 13:57:57 -136.705295 0.5510 BFGS: 98 13:57:57 -136.814333 0.5502 BFGS: 99 13:57:57 -136.922958 0.5493 BFGS: 100 13:57:57 -137.031153 0.5483 BFGS: 101 13:57:57 -137.138901 0.5472 BFGS: 102 13:57:58 -137.246184 0.5459 BFGS: 103 13:57:58 -137.352987 0.5445 BFGS: 104 13:57:58 -137.459291 0.5429 BFGS: 105 13:57:58 -137.565079 0.5412 BFGS: 106 13:57:58 -137.670332 0.5394 BFGS: 107 13:57:58 -137.775033 0.5375 BFGS: 108 13:57:58 -137.879163 0.5353 BFGS: 109 13:57:58 -137.982703 0.5331 BFGS: 110 13:57:58 -138.085634 0.5307 BFGS: 111 13:57:58 -138.187939 0.5282 BFGS: 112 13:57:58 -138.289597 0.5256 BFGS: 113 13:57:58 -138.390589 0.5228 BFGS: 114 13:57:58 -138.490897 0.5198 BFGS: 115 13:57:59 -138.590500 0.5168 BFGS: 116 13:57:59 -138.689379 0.5135 BFGS: 117 13:57:59 -138.787513 0.5102 BFGS: 118 13:57:59 -138.884883 0.5066 BFGS: 119 13:57:59 -138.981469 0.5030 BFGS: 120 13:57:59 -139.077249 0.4992 BFGS: 121 13:57:59 -139.172205 0.4952 BFGS: 122 13:57:59 -139.266314 0.4911 BFGS: 123 13:57:59 -139.359558 0.4868 BFGS: 124 13:57:59 -139.451914 0.4824 BFGS: 125 13:57:59 -139.543361 0.4779 BFGS: 126 13:57:59 -139.633880 0.4732 BFGS: 127 13:57:59 -139.723449 0.4684 BFGS: 128 13:58:00 -139.812047 0.4634 BFGS: 129 13:58:00 -139.899653 0.4582 BFGS: 130 13:58:00 -139.986245 0.4529 BFGS: 131 13:58:00 -140.071803 0.4475 BFGS: 132 13:58:00 -140.156305 0.4419 BFGS: 133 13:58:00 -140.239730 0.4361 BFGS: 134 13:58:00 -140.322055 0.4302 BFGS: 135 13:58:00 -140.403262 0.4242 BFGS: 136 13:58:00 -140.483326 0.4180 BFGS: 137 13:58:00 -140.562228 0.4117 BFGS: 138 13:58:00 -140.639947 0.4052 BFGS: 139 13:58:00 -140.716460 0.3985 BFGS: 140 13:58:01 -140.791746 0.3917 BFGS: 141 13:58:01 -140.865784 0.3848 BFGS: 142 13:58:01 -140.938553 0.3777 BFGS: 143 13:58:01 -141.010033 0.3705 BFGS: 144 13:58:01 -141.080201 0.3631 BFGS: 145 13:58:01 -141.149037 0.3556 BFGS: 146 13:58:01 -141.216520 0.3480 BFGS: 147 13:58:01 -141.282629 0.3401 BFGS: 148 13:58:01 -141.347343 0.3322 BFGS: 149 13:58:01 -141.410643 0.3241 BFGS: 150 13:58:01 -141.472507 0.3159 BFGS: 151 13:58:01 -141.532915 0.3075 BFGS: 152 13:58:01 -141.591847 0.2990 BFGS: 153 13:58:02 -141.649283 0.2904 BFGS: 154 13:58:02 -141.705203 0.2816 BFGS: 155 13:58:02 -141.759589 0.2727 BFGS: 156 13:58:02 -141.812420 0.2637 BFGS: 157 13:58:02 -141.863677 0.2545 BFGS: 158 13:58:02 -141.913341 0.2452 BFGS: 159 13:58:02 -141.961394 0.2358 BFGS: 160 13:58:02 -142.007817 0.2262 BFGS: 161 13:58:02 -142.052593 0.2166 BFGS: 162 13:58:02 -142.095702 0.2068 BFGS: 163 13:58:02 -142.137128 0.1969 BFGS: 164 13:58:03 -142.176854 0.1869 BFGS: 165 13:58:03 -142.214862 0.1767 BFGS: 166 13:58:03 -142.251137 0.1665 BFGS: 167 13:58:03 -142.285662 0.1561 BFGS: 168 13:58:03 -142.318421 0.1457 BFGS: 169 13:58:03 -142.349400 0.1351 BFGS: 170 13:58:03 -142.378583 0.1244 BFGS: 171 13:58:03 -142.405957 0.1137 BFGS: 172 13:58:03 -142.431508 0.1028 BFGS: 173 13:58:03 -142.455224 0.0919 BFGS: 174 13:58:03 -142.477091 0.0830 BFGS: 175 13:58:03 -142.497098 0.0784 BFGS: 176 13:58:03 -142.515236 0.0738 BFGS: 177 13:58:04 -142.531494 0.0692 BFGS: 178 13:58:04 -142.545867 0.0644 BFGS: 179 13:58:04 -142.558345 0.0597 BFGS: 180 13:58:04 -142.568924 0.0549 BFGS: 181 13:58:04 -142.577604 0.0501 BFGS: 182 13:58:04 -142.584388 0.0452 BFGS: 183 13:58:04 -142.589285 0.0402 BFGS: 184 13:58:04 -142.592318 0.0352 BFGS: 185 13:58:04 -142.593554 0.0427 BFGS: 186 13:58:04 -142.593688 0.0442 BFGS: 187 13:58:04 -142.594108 0.0465 BFGS: 188 13:58:04 -142.595023 0.0474 BFGS: 189 13:58:04 -142.596919 0.0433 BFGS: 190 13:58:05 -142.599570 0.0294 BFGS: 191 13:58:05 -142.601552 0.0102 BFGS: 192 13:58:05 -142.602118 0.0022 BFGS: 193 13:58:05 -142.602170 0.0004 BFGS: 194 13:58:05 -142.602172 0.0001 BFGS: 195 13:58:05 -142.602172 0.0000 BFGS: 196 13:58:06 -142.602172 0.0000 BFGS: 197 13:58:06 -142.602172 0.0000 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