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: EAM_Dynamo_AngeloMoodyBaskes_1995_NiAlH__MO_418978237058_005 ==== 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 13:58:06 -124.849476 0.8440 BFGS: 1 13:58:06 -125.281252 0.8322 BFGS: 2 13:58:06 -127.002992 0.7763 BFGS: 3 13:58:06 -128.591477 0.7170 BFGS: 4 13:58:06 -130.082500 0.6704 BFGS: 5 13:58:06 -131.545515 0.6280 BFGS: 6 13:58:06 -132.982666 0.5980 BFGS: 7 13:58:06 -134.376399 0.5731 BFGS: 8 13:58:06 -135.708797 0.5411 BFGS: 9 13:58:06 -136.962059 0.5020 BFGS: 10 13:58:07 -138.118818 0.4562 BFGS: 11 13:58:07 -139.162426 0.4041 BFGS: 12 13:58:07 -140.077145 0.3463 BFGS: 13 13:58:07 -140.848231 0.2833 BFGS: 14 13:58:07 -141.457588 0.2163 BFGS: 15 13:58:07 -141.890168 0.1469 BFGS: 16 13:58:07 -142.142490 0.1594 BFGS: 17 13:58:07 -142.216478 0.2400 BFGS: 18 13:58:07 -142.219138 0.2412 BFGS: 19 13:58:07 -142.260254 0.2509 BFGS: 20 13:58:07 -142.299604 0.2573 BFGS: 21 13:58:07 -142.338396 0.2622 BFGS: 22 13:58:07 -142.376991 0.2663 BFGS: 23 13:58:07 -142.415530 0.2699 BFGS: 24 13:58:07 -142.454075 0.2733 BFGS: 25 13:58:07 -142.492633 0.2765 BFGS: 26 13:58:07 -142.531171 0.2795 BFGS: 27 13:58:07 -142.569611 0.2823 BFGS: 28 13:58:07 -142.607834 0.2847 BFGS: 29 13:58:07 -142.645700 0.2866 BFGS: 30 13:58:08 -142.683075 0.2882 BFGS: 31 13:58:08 -142.719858 0.2892 BFGS: 32 13:58:08 -142.755989 0.2898 BFGS: 33 13:58:08 -142.791456 0.2900 BFGS: 34 13:58:08 -142.826284 0.2898 BFGS: 35 13:58:08 -142.860528 0.2894 BFGS: 36 13:58:08 -142.894258 0.2887 BFGS: 37 13:58:08 -142.927547 0.2877 BFGS: 38 13:58:08 -142.960467 0.2867 BFGS: 39 13:58:08 -142.993083 0.2855 BFGS: 40 13:58:08 -143.025450 0.2842 BFGS: 41 13:58:08 -143.057613 0.2828 BFGS: 42 13:58:08 -143.089608 0.2813 BFGS: 43 13:58:08 -143.121460 0.2799 BFGS: 44 13:58:08 -143.153190 0.2783 BFGS: 45 13:58:08 -143.184810 0.2768 BFGS: 46 13:58:08 -143.216328 0.2752 BFGS: 47 13:58:08 -143.247747 0.2736 BFGS: 48 13:58:09 -143.279068 0.2720 BFGS: 49 13:58:09 -143.310287 0.2704 BFGS: 50 13:58:09 -143.341401 0.2688 BFGS: 51 13:58:09 -143.372402 0.2671 BFGS: 52 13:58:09 -143.403283 0.2654 BFGS: 53 13:58:09 -143.434036 0.2638 BFGS: 54 13:58:09 -143.464651 0.2621 BFGS: 55 13:58:09 -143.495118 0.2603 BFGS: 56 13:58:09 -143.525429 0.2586 BFGS: 57 13:58:09 -143.555574 0.2569 BFGS: 58 13:58:09 -143.585542 0.2551 BFGS: 59 13:58:09 -143.615324 0.2533 BFGS: 60 13:58:09 -143.644913 0.2515 BFGS: 61 13:58:09 -143.674298 0.2496 BFGS: 62 13:58:09 -143.703472 0.2478 BFGS: 63 13:58:09 -143.732427 0.2459 BFGS: 64 13:58:09 -143.761156 0.2440 BFGS: 65 13:58:09 -143.789654 0.2421 BFGS: 66 13:58:09 -143.817914 0.2401 BFGS: 67 13:58:10 -143.845931 0.2381 BFGS: 68 13:58:10 -143.873700 0.2361 BFGS: 69 13:58:10 -143.901218 0.2341 BFGS: 70 13:58:10 -143.928481 0.2321 BFGS: 71 13:58:10 -143.955486 0.2300 BFGS: 72 13:58:10 -143.982231 0.2279 BFGS: 73 13:58:10 -144.008715 0.2258 BFGS: 74 13:58:10 -144.034934 0.2236 BFGS: 75 13:58:10 -144.060890 0.2215 BFGS: 76 13:58:10 -144.086581 0.2193 BFGS: 77 13:58:10 -144.112007 0.2170 BFGS: 78 13:58:10 -144.137169 0.2148 BFGS: 79 13:58:10 -144.162066 0.2125 BFGS: 80 13:58:10 -144.186699 0.2102 BFGS: 81 13:58:10 -144.211070 0.2079 BFGS: 82 13:58:10 -144.235179 0.2056 BFGS: 83 13:58:10 -144.259028 0.2032 BFGS: 84 13:58:10 -144.282618 0.2008 BFGS: 85 13:58:10 -144.305949 0.1984 BFGS: 86 13:58:10 -144.329024 0.1959 BFGS: 87 13:58:11 -144.351843 0.1934 BFGS: 88 13:58:11 -144.374408 0.1909 BFGS: 89 13:58:11 -144.396719 0.1884 BFGS: 90 13:58:11 -144.418777 0.1858 BFGS: 91 13:58:11 -144.440583 0.1832 BFGS: 92 13:58:11 -144.462138 0.1806 BFGS: 93 13:58:11 -144.483441 0.1779 BFGS: 94 13:58:11 -144.504493 0.1752 BFGS: 95 13:58:11 -144.525292 0.1724 BFGS: 96 13:58:11 -144.545839 0.1696 BFGS: 97 13:58:11 -144.566131 0.1668 BFGS: 98 13:58:11 -144.586168 0.1640 BFGS: 99 13:58:11 -144.605948 0.1611 BFGS: 100 13:58:11 -144.625467 0.1581 BFGS: 101 13:58:11 -144.644725 0.1552 BFGS: 102 13:58:11 -144.663717 0.1521 BFGS: 103 13:58:11 -144.682439 0.1491 BFGS: 104 13:58:11 -144.700888 0.1460 BFGS: 105 13:58:12 -144.719060 0.1428 BFGS: 106 13:58:12 -144.736949 0.1396 BFGS: 107 13:58:12 -144.754549 0.1363 BFGS: 108 13:58:12 -144.771855 0.1330 BFGS: 109 13:58:12 -144.788860 0.1297 BFGS: 110 13:58:12 -144.805557 0.1263 BFGS: 111 13:58:12 -144.821939 0.1229 BFGS: 112 13:58:12 -144.837998 0.1194 BFGS: 113 13:58:12 -144.853725 0.1158 BFGS: 114 13:58:12 -144.869111 0.1122 BFGS: 115 13:58:12 -144.884146 0.1085 BFGS: 116 13:58:12 -144.898821 0.1048 BFGS: 117 13:58:12 -144.913125 0.1010 BFGS: 118 13:58:12 -144.927047 0.0972 BFGS: 119 13:58:12 -144.940576 0.0933 BFGS: 120 13:58:12 -144.953699 0.0894 BFGS: 121 13:58:12 -144.966404 0.0854 BFGS: 122 13:58:12 -144.978678 0.0813 BFGS: 123 13:58:13 -144.990509 0.0772 BFGS: 124 13:58:13 -145.001880 0.0730 BFGS: 125 13:58:13 -145.012780 0.0688 BFGS: 126 13:58:13 -145.023193 0.0645 BFGS: 127 13:58:13 -145.033103 0.0602 BFGS: 128 13:58:13 -145.042496 0.0557 BFGS: 129 13:58:13 -145.051355 0.0513 BFGS: 130 13:58:13 -145.059665 0.0467 BFGS: 131 13:58:13 -145.067409 0.0422 BFGS: 132 13:58:13 -145.074569 0.0375 BFGS: 133 13:58:13 -145.081130 0.0328 BFGS: 134 13:58:13 -145.087073 0.0280 BFGS: 135 13:58:13 -145.092381 0.0232 BFGS: 136 13:58:13 -145.097037 0.0184 BFGS: 137 13:58:13 -145.101023 0.0135 BFGS: 138 13:58:13 -145.104321 0.0103 BFGS: 139 13:58:13 -145.106914 0.0104 BFGS: 140 13:58:13 -145.108789 0.0103 BFGS: 141 13:58:13 -145.109935 0.0102 BFGS: 142 13:58:13 -145.110366 0.0113 BFGS: 143 13:58:14 -145.110447 0.0114 BFGS: 144 13:58:14 -145.111840 0.0097 BFGS: 145 13:58:14 -145.112442 0.0052 BFGS: 146 13:58:14 -145.112666 0.0007 BFGS: 147 13:58:14 -145.112676 0.0001 BFGS: 148 13:58:14 -145.112676 0.0000 BFGS: 149 13:58:14 -145.112676 0.0000 BFGS: 150 13:58:14 -145.112676 0.0000 Minimization converged after 150 steps. Maximum force component: 4.723740874591734e-10 eV/Angstrom Maximum stress component: 6.124429982423838e-10 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] [3.24621505e-01 0.00000000e+00 1.88136625e-32] [6.75378495e-01 5.00000000e-01 5.00000000e-01] [1.75378495e-01 5.00000000e-01 0.00000000e+00] [8.24621505e-01 4.58530856e-33 5.00000000e-01] [3.46628286e-33 3.24621505e-01 0.00000000e+00] [5.00000000e-01 6.75378495e-01 5.00000000e-01] [1.06417079e-32 1.75378495e-01 5.00000000e-01] [5.00000000e-01 8.24621505e-01 0.00000000e+00] [0.00000000e+00 0.00000000e+00 3.24621505e-01] [5.00000000e-01 5.00000000e-01 6.75378495e-01] [5.00000000e-01 0.00000000e+00 1.75378495e-01] [1.16119284e-32 5.00000000e-01 8.24621505e-01] [7.50000000e-01 5.74621505e-01 7.50000000e-01] [2.50000000e-01 9.25378495e-01 2.50000000e-01] [2.50000000e-01 4.25378495e-01 7.50000000e-01] [7.50000000e-01 7.46215049e-02 2.50000000e-01] [7.46215049e-02 2.50000000e-01 7.50000000e-01] [4.25378495e-01 7.50000000e-01 2.50000000e-01] [9.25378495e-01 2.50000000e-01 2.50000000e-01] [5.74621505e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 4.25378495e-01] [2.50000000e-01 7.50000000e-01 7.46215049e-02] [7.50000000e-01 7.50000000e-01 5.74621505e-01] [2.50000000e-01 2.50000000e-01 9.25378495e-01] [7.46215049e-02 7.50000000e-01 2.50000000e-01] [4.25378495e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.46215049e-02 7.50000000e-01] [7.50000000e-01 4.25378495e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.46215049e-02] [2.50000000e-01 7.50000000e-01 4.25378495e-01] [0.00000000e+00 8.24621505e-01 5.00000000e-01] [5.00000000e-01 1.75378495e-01 0.00000000e+00] [1.75378495e-01 1.21651043e-33 5.00000000e-01] [8.24621505e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 8.24621505e-01] [2.84400566e-32 5.00000000e-01 1.75378495e-01] [3.24621505e-01 5.00000000e-01 5.00000000e-01] [6.75378495e-01 0.00000000e+00 0.00000000e+00] [8.23256704e-33 6.75378495e-01 2.35815869e-32] [5.00000000e-01 3.24621505e-01 5.00000000e-01] [9.25378495e-01 7.50000000e-01 7.50000000e-01] [5.74621505e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 9.25378495e-01] [2.50000000e-01 2.50000000e-01 5.74621505e-01] [2.50000000e-01 5.74621505e-01 2.50000000e-01] [7.50000000e-01 9.25378495e-01 7.50000000e-01] [5.00000000e-01 5.00000000e-01 3.24621505e-01] [1.36707435e-32 0.00000000e+00 6.75378495e-01]] cellpar = Cell([[8.232428951458015, -3.321189989006455e-32, 9.733114533692246e-32], [-7.889345444018204e-33, 8.232428951458015, 9.605452353174928e-18], [-2.23718017972687e-32, 9.605452353174974e-18, 8.232428951458015]]) forces = [[ 1.26840651e-31 1.69120869e-32 1.52208782e-31] [ 1.69120869e-32 -2.36769216e-31 1.69120869e-32] [-2.12722343e-31 -3.17101629e-31 -6.23633203e-32] [ 8.45604343e-32 3.29785694e-31 -6.76483474e-32] [ 1.79690923e-31 1.80747928e-31 -6.97623583e-32] [ 4.22802172e-32 3.38241737e-32 -2.02945042e-31] [ 1.60664825e-31 -2.11401086e-31 -6.08835127e-31] [ 2.07173064e-31 -4.22802172e-32 1.33182684e-31] [ 5.07362606e-32 1.18384608e-31 1.69120869e-32] [ 8.45604343e-32 -1.39524717e-31 -2.40997238e-31] [ 1.35296695e-31 -2.28313173e-31 7.61043909e-32] [-8.45604343e-33 1.86032955e-31 2.62137346e-31] [ 1.01472521e-31 1.01472521e-31 1.35296695e-31] [ 4.22802172e-32 3.17101629e-32 -4.60854367e-31] [ 1.35296695e-31 -1.01472521e-31 -3.55153824e-31] [ 1.60664825e-31 3.38241737e-32 1.26840651e-31] [ 4.72374087e-10 4.86222497e-32 -2.00831031e-32] [-4.72374087e-10 1.10985570e-32 3.27671683e-32] [-4.72374087e-10 -2.11401086e-32 -9.09024669e-32] [ 4.72374087e-10 3.64006245e-32 -9.44698601e-33] [-5.17932660e-32 4.72374087e-10 5.51149795e-28] [ 1.61193328e-32 -4.72374087e-10 -5.51094302e-28] [-3.71355735e-32 -4.72374087e-10 -5.51191167e-28] [-2.11401086e-32 4.72374087e-10 5.51134468e-28] [-2.97282777e-33 5.51193330e-28 4.72374087e-10] [ 2.11401086e-32 -5.51115442e-28 -4.72374087e-10] [ 3.17101629e-32 -5.51163007e-28 -4.72374087e-10] [ 3.27671683e-32 5.51162479e-28 4.72374087e-10] [ 1.05700543e-32 4.72374087e-10 5.51140810e-28] [ 3.38241737e-32 -4.72374087e-10 -5.51133411e-28] [-4.28087199e-32 -4.72374087e-10 -5.51189432e-28] [ 1.66478355e-32 4.72374087e-10 5.51147152e-28] [ 4.72374087e-10 1.90260977e-32 6.76483475e-32] [-4.72374087e-10 2.11401086e-33 2.11401085e-33] [-4.72374087e-10 -1.10985570e-32 4.28087199e-32] [ 4.72374087e-10 -7.92754074e-34 -2.95961520e-32] [ 1.00415516e-32 -5.51194717e-28 -4.72374087e-10] [-1.32125679e-32 5.51129183e-28 4.72374087e-10] [-1.69120869e-32 5.51142924e-28 4.72374087e-10] [ 1.05700543e-32 -5.51197889e-28 -4.72374087e-10] [ 4.72374087e-10 -5.28502714e-32 5.49642823e-32] [-4.72374087e-10 -2.74821411e-32 -1.26840652e-32] [-3.69951900e-32 4.72374087e-10 5.51194717e-28] [ 8.45604343e-33 -4.72374087e-10 -5.51183090e-28] [-1.69120869e-32 5.51132354e-28 4.72374087e-10] [ 3.69951900e-33 -5.51154551e-28 -4.72374087e-10] [-3.50133048e-33 4.72374087e-10 5.51176220e-28] [ 5.81352986e-33 -4.72374087e-10 -5.51145038e-28] [-4.72374087e-10 1.10985570e-32 2.11401085e-33] [ 4.72374087e-10 6.34203257e-33 -6.34203257e-33] [-1.58550814e-33 5.51180976e-28 4.72374087e-10] [ 4.22802172e-33 -5.51132883e-28 -4.72374087e-10] [ 4.72374087e-10 5.12647633e-32 -1.90260977e-32] [-4.72374087e-10 4.86222497e-32 2.74821411e-32] [ 4.96792552e-32 -4.72374087e-10 -5.51143981e-28] [ 4.06947090e-32 4.72374087e-10 5.51120727e-28] [-4.72374087e-10 -5.20575174e-32 3.38241737e-32] [ 4.72374087e-10 -3.80521954e-32 -7.61043909e-32] [-2.74821411e-32 -5.51134468e-28 -4.72374087e-10] [-2.32541194e-32 5.51137639e-28 4.72374087e-10] [-1.69120869e-32 4.72374087e-10 5.51170406e-28] [-5.28502714e-32 -4.72374087e-10 -5.51178862e-28] [-4.22802172e-33 5.51166707e-28 4.72374087e-10] [ 1.28368669e-42 -5.51161950e-28 -4.72374087e-10]] stress = [ 6.12442998e-10 6.12442998e-10 6.12442998e-10 7.39873445e-27 -1.62239128e-57 -6.77831525e-59] energy per atom = -2.2673855659383175 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0