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 16:38:52 -123.229291 1.573517 BFGS: 1 16:38:52 -123.682479 1.529785 BFGS: 2 16:38:52 -124.542044 1.437135 BFGS: 3 16:38:53 -125.240419 1.349042 BFGS: 4 16:38:53 -125.805191 1.265389 BFGS: 5 16:38:53 -126.258498 1.186071 BFGS: 6 16:38:53 -126.618495 1.111202 BFGS: 7 16:38:53 -126.900529 1.040859 BFGS: 8 16:38:53 -127.118012 0.975285 BFGS: 9 16:38:53 -127.283132 0.914756 BFGS: 10 16:38:53 -127.407366 0.859655 BFGS: 11 16:38:54 -127.501782 0.810405 BFGS: 12 16:38:54 -127.576942 0.767319 BFGS: 13 16:38:54 -127.642263 0.730500 BFGS: 14 16:38:54 -127.704902 0.699570 BFGS: 15 16:38:54 -127.769224 0.673754 BFGS: 16 16:38:54 -127.837297 0.652132 BFGS: 17 16:38:54 -127.909789 0.633818 BFGS: 18 16:38:54 -127.986703 0.618190 BFGS: 19 16:38:54 -128.067724 0.604681 BFGS: 20 16:38:55 -128.152449 0.592810 BFGS: 21 16:38:55 -128.240504 0.582370 BFGS: 22 16:38:55 -128.331496 0.573062 BFGS: 23 16:38:55 -128.425090 0.564657 BFGS: 24 16:38:55 -128.521006 0.557066 BFGS: 25 16:38:55 -128.618980 0.550136 BFGS: 26 16:38:55 -128.718789 0.543775 BFGS: 27 16:38:55 -128.820237 0.537879 BFGS: 28 16:38:55 -128.923155 0.532407 BFGS: 29 16:38:55 -129.027391 0.527304 BFGS: 30 16:38:56 -129.132807 0.522506 BFGS: 31 16:38:56 -129.239283 0.517975 BFGS: 32 16:38:56 -129.346711 0.513688 BFGS: 33 16:38:56 -129.454991 0.509594 BFGS: 34 16:38:56 -129.564036 0.505685 BFGS: 35 16:38:56 -129.673763 0.501933 BFGS: 36 16:38:56 -129.784098 0.498331 BFGS: 37 16:38:56 -129.894971 0.494840 BFGS: 38 16:38:56 -130.006319 0.491447 BFGS: 39 16:38:57 -130.118086 0.488139 BFGS: 40 16:38:57 -130.230223 0.484911 BFGS: 41 16:38:57 -130.342682 0.481756 BFGS: 42 16:38:57 -130.455424 0.478657 BFGS: 43 16:38:57 -130.568414 0.475615 BFGS: 44 16:38:57 -130.681621 0.472618 BFGS: 45 16:38:57 -130.795023 0.469670 BFGS: 46 16:38:57 -130.908596 0.466756 BFGS: 47 16:38:57 -131.022324 0.463872 BFGS: 48 16:38:58 -131.136193 0.461015 BFGS: 49 16:38:58 -131.250190 0.460299 BFGS: 50 16:38:58 -131.364304 0.464289 BFGS: 51 16:38:58 -131.478527 0.468201 BFGS: 52 16:38:58 -131.592850 0.472039 BFGS: 53 16:38:58 -131.707264 0.475799 BFGS: 54 16:38:58 -131.821763 0.479489 BFGS: 55 16:38:58 -131.936339 0.483101 BFGS: 56 16:38:58 -132.050984 0.486634 BFGS: 57 16:38:58 -132.165693 0.490088 BFGS: 58 16:38:59 -132.280457 0.493459 BFGS: 59 16:38:59 -132.395270 0.496754 BFGS: 60 16:38:59 -132.510125 0.499970 BFGS: 61 16:38:59 -132.625015 0.503097 BFGS: 62 16:38:59 -132.739931 0.506142 BFGS: 63 16:38:59 -132.854867 0.509091 BFGS: 64 16:38:59 -132.969814 0.511985 BFGS: 65 16:38:59 -133.084766 0.514786 BFGS: 66 16:38:59 -133.199713 0.517492 BFGS: 67 16:39:00 -133.314648 0.520112 BFGS: 68 16:39:00 -133.429562 0.522621 BFGS: 69 16:39:00 -133.544446 0.525044 BFGS: 70 16:39:00 -133.659291 0.527379 BFGS: 71 16:39:00 -133.774087 0.529630 BFGS: 72 16:39:00 -133.888826 0.531786 BFGS: 73 16:39:00 -134.003496 0.533845 BFGS: 74 16:39:00 -134.118089 0.535798 BFGS: 75 16:39:00 -134.232594 0.537668 BFGS: 76 16:39:00 -134.347001 0.539432 BFGS: 77 16:39:01 -134.461299 0.541107 BFGS: 78 16:39:01 -134.575476 0.542643 BFGS: 79 16:39:01 -134.689521 0.544080 BFGS: 80 16:39:01 -134.803423 0.545419 BFGS: 81 16:39:01 -134.917170 0.546651 BFGS: 82 16:39:01 -135.030749 0.547793 BFGS: 83 16:39:01 -135.144148 0.548822 BFGS: 84 16:39:01 -135.257355 0.549737 BFGS: 85 16:39:01 -135.370357 0.550538 BFGS: 86 16:39:01 -135.483140 0.551221 BFGS: 87 16:39:02 -135.595691 0.551791 BFGS: 88 16:39:02 -135.707996 0.552249 BFGS: 89 16:39:02 -135.820042 0.552590 BFGS: 90 16:39:02 -135.931813 0.552820 BFGS: 91 16:39:02 -136.043296 0.552926 BFGS: 92 16:39:02 -136.154476 0.552911 BFGS: 93 16:39:02 -136.265338 0.552774 BFGS: 94 16:39:02 -136.375866 0.552514 BFGS: 95 16:39:02 -136.486046 0.552128 BFGS: 96 16:39:02 -136.595861 0.551621 BFGS: 97 16:39:03 -136.705295 0.550987 BFGS: 98 16:39:03 -136.814333 0.550225 BFGS: 99 16:39:03 -136.922958 0.549338 BFGS: 100 16:39:03 -137.031153 0.548309 BFGS: 101 16:39:03 -137.138901 0.547154 BFGS: 102 16:39:03 -137.246184 0.545856 BFGS: 103 16:39:03 -137.352987 0.544457 BFGS: 104 16:39:03 -137.459291 0.542919 BFGS: 105 16:39:03 -137.565079 0.541235 BFGS: 106 16:39:03 -137.670332 0.539424 BFGS: 107 16:39:04 -137.775033 0.537451 BFGS: 108 16:39:04 -137.879163 0.535348 BFGS: 109 16:39:04 -137.982703 0.533102 BFGS: 110 16:39:04 -138.085634 0.530741 BFGS: 111 16:39:04 -138.187939 0.528236 BFGS: 112 16:39:04 -138.289597 0.525586 BFGS: 113 16:39:04 -138.390589 0.522789 BFGS: 114 16:39:04 -138.490897 0.519849 BFGS: 115 16:39:04 -138.590500 0.516765 BFGS: 116 16:39:05 -138.689379 0.513538 BFGS: 117 16:39:05 -138.787513 0.510161 BFGS: 118 16:39:05 -138.884883 0.506640 BFGS: 119 16:39:05 -138.981469 0.502974 BFGS: 120 16:39:05 -139.077249 0.499164 BFGS: 121 16:39:05 -139.172205 0.495205 BFGS: 122 16:39:05 -139.266314 0.491101 BFGS: 123 16:39:05 -139.359558 0.486848 BFGS: 124 16:39:05 -139.451914 0.482450 BFGS: 125 16:39:06 -139.543361 0.477903 BFGS: 126 16:39:06 -139.633880 0.473206 BFGS: 127 16:39:06 -139.723449 0.468358 BFGS: 128 16:39:06 -139.812047 0.463361 BFGS: 129 16:39:06 -139.899653 0.458214 BFGS: 130 16:39:06 -139.986245 0.452919 BFGS: 131 16:39:06 -140.071803 0.447470 BFGS: 132 16:39:06 -140.156305 0.441872 BFGS: 133 16:39:06 -140.239730 0.436125 BFGS: 134 16:39:06 -140.322055 0.430233 BFGS: 135 16:39:07 -140.403262 0.424191 BFGS: 136 16:39:07 -140.483326 0.418002 BFGS: 137 16:39:07 -140.562228 0.411656 BFGS: 138 16:39:07 -140.639947 0.405163 BFGS: 139 16:39:07 -140.716460 0.398523 BFGS: 140 16:39:07 -140.791746 0.391738 BFGS: 141 16:39:07 -140.865784 0.384806 BFGS: 142 16:39:07 -140.938553 0.377727 BFGS: 143 16:39:07 -141.010033 0.370499 BFGS: 144 16:39:07 -141.080201 0.363129 BFGS: 145 16:39:08 -141.149037 0.355613 BFGS: 146 16:39:08 -141.216520 0.347955 BFGS: 147 16:39:08 -141.282629 0.340145 BFGS: 148 16:39:08 -141.347343 0.332197 BFGS: 149 16:39:08 -141.410643 0.324108 BFGS: 150 16:39:08 -141.472507 0.315893 BFGS: 151 16:39:08 -141.532915 0.307535 BFGS: 152 16:39:08 -141.591847 0.299037 BFGS: 153 16:39:08 -141.649283 0.290393 BFGS: 154 16:39:09 -141.705203 0.281618 BFGS: 155 16:39:09 -141.759589 0.272709 BFGS: 156 16:39:09 -141.812420 0.263676 BFGS: 157 16:39:09 -141.863677 0.254510 BFGS: 158 16:39:09 -141.913341 0.245219 BFGS: 159 16:39:09 -141.961394 0.235789 BFGS: 160 16:39:09 -142.007817 0.226240 BFGS: 161 16:39:09 -142.052593 0.216568 BFGS: 162 16:39:09 -142.095702 0.206792 BFGS: 163 16:39:09 -142.137128 0.196890 BFGS: 164 16:39:09 -142.176854 0.186869 BFGS: 165 16:39:10 -142.214862 0.176719 BFGS: 166 16:39:10 -142.251137 0.166467 BFGS: 167 16:39:10 -142.285662 0.156113 BFGS: 168 16:39:10 -142.318421 0.145666 BFGS: 169 16:39:10 -142.349400 0.135123 BFGS: 170 16:39:10 -142.378583 0.124445 BFGS: 171 16:39:10 -142.405957 0.113682 BFGS: 172 16:39:10 -142.431508 0.102828 BFGS: 173 16:39:10 -142.455224 0.091916 BFGS: 174 16:39:10 -142.477091 0.082952 BFGS: 175 16:39:11 -142.497098 0.078383 BFGS: 176 16:39:11 -142.515236 0.073791 BFGS: 177 16:39:11 -142.531494 0.069164 BFGS: 178 16:39:11 -142.545867 0.064448 BFGS: 179 16:39:11 -142.558345 0.059698 BFGS: 180 16:39:11 -142.568924 0.054903 BFGS: 181 16:39:11 -142.577604 0.050086 BFGS: 182 16:39:11 -142.584388 0.045203 BFGS: 183 16:39:11 -142.589285 0.040246 BFGS: 184 16:39:11 -142.592318 0.035202 BFGS: 185 16:39:12 -142.593554 0.042663 BFGS: 186 16:39:12 -142.593688 0.044235 BFGS: 187 16:39:12 -142.594108 0.046497 BFGS: 188 16:39:12 -142.595023 0.047423 BFGS: 189 16:39:12 -142.596919 0.043313 BFGS: 190 16:39:12 -142.599570 0.029371 BFGS: 191 16:39:12 -142.601552 0.010217 BFGS: 192 16:39:12 -142.602118 0.002236 BFGS: 193 16:39:12 -142.602170 0.000416 BFGS: 194 16:39:12 -142.602172 0.000059 BFGS: 195 16:39:13 -142.602172 0.000002 BFGS: 196 16:39:13 -142.602172 0.000000 BFGS: 197 16:39:13 -142.602172 0.000000 Minimization converged after 197 steps. Maximum force component: 2.94238160268248e-10 eV/Angstrom Maximum stress component: 2.7862174375445944e-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 1.61787303e-33] [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] [1.86974013e-32 1.81915784e-01 0.00000000e+00] [5.00000000e-01 8.18084216e-01 5.00000000e-01] [0.00000000e+00 3.18084216e-01 5.00000000e-01] [5.00000000e-01 6.81915784e-01 0.00000000e+00] [3.14629765e-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] [9.78987130e-33 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 0.00000000e+00] [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, 1.8174751789995816e-32, 3.229023382686729e-32], [1.1079457809328927e-32, 10.303370168552533, -1.1964544732444707e-17], [-3.4005056443701023e-32, -1.1964544732444676e-17, 10.303370168552533]]) forces = [[-4.49787567e-32 3.38663580e-31 -1.69331790e-31] [ 5.07995370e-31 -2.53997685e-31 -3.62475863e-31] [ 6.13827739e-31 2.11664737e-32 -2.11664737e-32] [ 1.26998842e-31 -4.76245659e-31 3.38663580e-31] [-4.65662422e-31 -6.34994212e-32 2.11664737e-32] [ 2.53997685e-31 1.98964853e-30 -8.46658950e-32] [-7.19660107e-31 1.79915027e-31 -1.18532253e-30] [-1.90498264e-31 8.46658950e-32 4.23329475e-32] [-5.92661265e-31 -3.24111629e-31 8.46658950e-32] [ 6.34994212e-32 7.61993055e-31 -5.92661265e-31] [ 2.53997685e-31 -1.90498264e-31 -1.90498264e-31] [ 8.46658950e-32 5.92661265e-31 -3.28080343e-31] [ 1.26998842e-31 3.38663580e-31 -1.56102744e-31] [-5.29161844e-31 -2.32831211e-31 9.31324845e-31] [ 3.78350718e-31 1.69331790e-31 -1.35465432e-30] [ 1.16415606e-31 2.53997685e-31 9.52491319e-32] [ 2.94238160e-10 -2.75164159e-31 2.32831211e-31] [-2.94238160e-10 -1.05832369e-32 -1.58748553e-31] [-2.94238160e-10 1.90498264e-31 4.02163001e-31] [ 2.94238160e-10 -9.52491319e-32 -3.28080343e-31] [-1.69331790e-31 2.94238160e-10 -3.41465434e-28] [-6.34994212e-32 -2.94238160e-10 3.40989189e-28] [ 8.20200858e-32 -2.94238160e-10 3.41502476e-28] [ 2.53997685e-31 2.94238160e-10 -3.42058096e-28] [-2.19602165e-31 -3.41661224e-28 2.94238160e-10] [-2.11664737e-32 3.41571267e-28 -2.94238160e-10] [ 9.71098299e-43 3.41883472e-28 -2.94238160e-10] [-2.85747396e-31 -3.41698266e-28 2.94238160e-10] [ 1.05832369e-32 2.94238160e-10 -3.41042105e-28] [ 2.96330632e-31 -2.94238160e-10 3.41812035e-28] [ 2.22247974e-31 -2.94238160e-10 3.41687682e-28] [ 4.65662422e-31 2.94238160e-10 -3.41551423e-28] [ 2.94238160e-10 -1.03186560e-31 5.39745080e-31] [-2.94238160e-10 2.53997685e-31 -5.60911554e-31] [-2.94238160e-10 -2.55320590e-31 2.56643494e-31] [ 2.94238160e-10 7.40826581e-32 7.72576292e-31] [ 8.20200858e-32 3.41727370e-28 -2.94238160e-10] [ 2.11664737e-32 -3.41211437e-28 2.94238160e-10] [ 1.56102744e-31 -3.41315946e-28 2.94238160e-10] [ 9.52491319e-32 3.41624183e-28 -2.94238160e-10] [ 2.94238160e-10 -1.25675938e-32 -2.85747396e-31] [-2.94238160e-10 -8.46658950e-32 1.26998842e-31] [ 1.05832369e-32 2.94238160e-10 -3.41603678e-28] [-4.23329475e-32 -2.94238160e-10 3.41603016e-28] [ 5.29161844e-32 -3.41857014e-28 2.94238160e-10] [ 2.62431202e-31 3.41508098e-28 -2.94238160e-10] [-1.64040172e-31 2.94238160e-10 -3.41637412e-28] [-3.16401258e-43 -2.94238160e-10 3.41888764e-28] [-2.94238160e-10 -3.43955198e-32 -3.17497106e-32] [ 2.94238160e-10 -1.95789882e-31 2.98976442e-31] [-2.85747396e-31 -3.41687682e-28 2.94238160e-10] [-3.17497106e-32 3.41825264e-28 -2.94238160e-10] [ 2.94238160e-10 1.05832369e-32 -5.29161844e-32] [-2.94238160e-10 -2.85747396e-31 1.37582079e-31] [ 1.05832369e-32 -2.94238160e-10 3.41804098e-28] [-3.17497106e-32 2.94238160e-10 -3.41380769e-28] [-2.94238160e-10 1.50149673e-31 5.83731659e-32] [ 2.94238160e-10 1.26998842e-31 1.79915027e-31] [ 2.64580922e-31 3.41634766e-28 -2.94238160e-10] [-1.44196602e-31 -3.41682391e-28 2.94238160e-10] [ 1.69331790e-31 2.94238160e-10 -3.41941680e-28] [-3.38663580e-31 -2.94238160e-10 3.41149260e-28] [-3.75704909e-31 -3.41714140e-28 2.94238160e-10] [ 1.05832369e-31 3.41637412e-28 -2.94238160e-10]] stress = [-2.78621744e-11 -2.78621744e-11 -2.78621744e-11 -9.67152200e-28 2.29685561e-59 6.47700658e-61] energy per atom = -2.22815893454892 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0