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 16:03:13 -124.849476 0.844009 BFGS: 1 16:03:13 -125.281252 0.832221 BFGS: 2 16:03:13 -127.002992 0.776335 BFGS: 3 16:03:13 -128.591477 0.717040 BFGS: 4 16:03:13 -130.082500 0.670357 BFGS: 5 16:03:13 -131.545515 0.628021 BFGS: 6 16:03:13 -132.982666 0.598042 BFGS: 7 16:03:13 -134.376399 0.573136 BFGS: 8 16:03:13 -135.708797 0.541060 BFGS: 9 16:03:14 -136.962059 0.501978 BFGS: 10 16:03:14 -138.118818 0.456188 BFGS: 11 16:03:14 -139.162426 0.404115 BFGS: 12 16:03:14 -140.077145 0.346283 BFGS: 13 16:03:14 -140.848231 0.283284 BFGS: 14 16:03:14 -141.457588 0.216263 BFGS: 15 16:03:14 -141.890168 0.146938 BFGS: 16 16:03:14 -142.142490 0.159399 BFGS: 17 16:03:14 -142.216478 0.240002 BFGS: 18 16:03:14 -142.219138 0.241190 BFGS: 19 16:03:14 -142.260254 0.250861 BFGS: 20 16:03:14 -142.299604 0.257266 BFGS: 21 16:03:14 -142.338396 0.262183 BFGS: 22 16:03:14 -142.376991 0.266296 BFGS: 23 16:03:14 -142.415530 0.269949 BFGS: 24 16:03:14 -142.454075 0.273334 BFGS: 25 16:03:14 -142.492633 0.276537 BFGS: 26 16:03:14 -142.531171 0.279544 BFGS: 27 16:03:14 -142.569611 0.282284 BFGS: 28 16:03:14 -142.607834 0.284674 BFGS: 29 16:03:15 -142.645700 0.286644 BFGS: 30 16:03:15 -142.683075 0.288155 BFGS: 31 16:03:15 -142.719858 0.289200 BFGS: 32 16:03:15 -142.755989 0.289800 BFGS: 33 16:03:15 -142.791456 0.289994 BFGS: 34 16:03:15 -142.826284 0.289834 BFGS: 35 16:03:15 -142.860528 0.289373 BFGS: 36 16:03:15 -142.894258 0.288663 BFGS: 37 16:03:15 -142.927547 0.287750 BFGS: 38 16:03:15 -142.960467 0.286675 BFGS: 39 16:03:15 -142.993083 0.285473 BFGS: 40 16:03:15 -143.025450 0.284170 BFGS: 41 16:03:15 -143.057613 0.282789 BFGS: 42 16:03:15 -143.089608 0.281349 BFGS: 43 16:03:15 -143.121460 0.279862 BFGS: 44 16:03:15 -143.153190 0.278339 BFGS: 45 16:03:15 -143.184810 0.276788 BFGS: 46 16:03:15 -143.216328 0.275215 BFGS: 47 16:03:15 -143.247747 0.273623 BFGS: 48 16:03:15 -143.279068 0.272014 BFGS: 49 16:03:16 -143.310287 0.270390 BFGS: 50 16:03:16 -143.341401 0.268752 BFGS: 51 16:03:16 -143.372402 0.267099 BFGS: 52 16:03:16 -143.403283 0.265433 BFGS: 53 16:03:16 -143.434036 0.263751 BFGS: 54 16:03:16 -143.464651 0.262054 BFGS: 55 16:03:16 -143.495118 0.260339 BFGS: 56 16:03:16 -143.525429 0.258606 BFGS: 57 16:03:16 -143.555574 0.256853 BFGS: 58 16:03:16 -143.585542 0.255080 BFGS: 59 16:03:16 -143.615324 0.253287 BFGS: 60 16:03:16 -143.644913 0.251473 BFGS: 61 16:03:16 -143.674298 0.249637 BFGS: 62 16:03:16 -143.703472 0.247778 BFGS: 63 16:03:16 -143.732427 0.245896 BFGS: 64 16:03:16 -143.761156 0.243991 BFGS: 65 16:03:16 -143.789654 0.242062 BFGS: 66 16:03:16 -143.817914 0.240110 BFGS: 67 16:03:16 -143.845931 0.238135 BFGS: 68 16:03:17 -143.873700 0.236136 BFGS: 69 16:03:17 -143.901218 0.234111 BFGS: 70 16:03:17 -143.928481 0.232063 BFGS: 71 16:03:17 -143.955486 0.229990 BFGS: 72 16:03:17 -143.982231 0.227893 BFGS: 73 16:03:17 -144.008715 0.225771 BFGS: 74 16:03:17 -144.034934 0.223626 BFGS: 75 16:03:17 -144.060890 0.221455 BFGS: 76 16:03:17 -144.086581 0.219260 BFGS: 77 16:03:17 -144.112007 0.217040 BFGS: 78 16:03:17 -144.137169 0.214796 BFGS: 79 16:03:17 -144.162066 0.212527 BFGS: 80 16:03:17 -144.186699 0.210233 BFGS: 81 16:03:17 -144.211070 0.207913 BFGS: 82 16:03:17 -144.235179 0.205567 BFGS: 83 16:03:17 -144.259028 0.203195 BFGS: 84 16:03:17 -144.282618 0.200796 BFGS: 85 16:03:17 -144.305949 0.198370 BFGS: 86 16:03:17 -144.329024 0.195915 BFGS: 87 16:03:17 -144.351843 0.193431 BFGS: 88 16:03:18 -144.374408 0.190917 BFGS: 89 16:03:18 -144.396719 0.188374 BFGS: 90 16:03:18 -144.418777 0.185799 BFGS: 91 16:03:18 -144.440583 0.183192 BFGS: 92 16:03:18 -144.462138 0.180552 BFGS: 93 16:03:18 -144.483441 0.177878 BFGS: 94 16:03:18 -144.504493 0.175169 BFGS: 95 16:03:18 -144.525292 0.172424 BFGS: 96 16:03:18 -144.545839 0.169643 BFGS: 97 16:03:18 -144.566131 0.166825 BFGS: 98 16:03:18 -144.586168 0.163967 BFGS: 99 16:03:18 -144.605948 0.161069 BFGS: 100 16:03:18 -144.625467 0.158131 BFGS: 101 16:03:18 -144.644725 0.155151 BFGS: 102 16:03:18 -144.663717 0.152130 BFGS: 103 16:03:18 -144.682439 0.149064 BFGS: 104 16:03:18 -144.700888 0.145953 BFGS: 105 16:03:18 -144.719060 0.142797 BFGS: 106 16:03:18 -144.736949 0.139594 BFGS: 107 16:03:18 -144.754549 0.136345 BFGS: 108 16:03:18 -144.771855 0.133047 BFGS: 109 16:03:19 -144.788860 0.129700 BFGS: 110 16:03:19 -144.805557 0.126302 BFGS: 111 16:03:19 -144.821939 0.122853 BFGS: 112 16:03:19 -144.837998 0.119353 BFGS: 113 16:03:19 -144.853725 0.115800 BFGS: 114 16:03:19 -144.869111 0.112194 BFGS: 115 16:03:19 -144.884146 0.108533 BFGS: 116 16:03:19 -144.898821 0.104817 BFGS: 117 16:03:19 -144.913125 0.101046 BFGS: 118 16:03:19 -144.927047 0.097219 BFGS: 119 16:03:19 -144.940576 0.093335 BFGS: 120 16:03:19 -144.953699 0.089393 BFGS: 121 16:03:19 -144.966404 0.085393 BFGS: 122 16:03:19 -144.978678 0.081335 BFGS: 123 16:03:19 -144.990509 0.077219 BFGS: 124 16:03:19 -145.001880 0.073043 BFGS: 125 16:03:19 -145.012780 0.068808 BFGS: 126 16:03:19 -145.023193 0.064513 BFGS: 127 16:03:19 -145.033103 0.060160 BFGS: 128 16:03:20 -145.042496 0.055746 BFGS: 129 16:03:20 -145.051355 0.051273 BFGS: 130 16:03:20 -145.059665 0.046742 BFGS: 131 16:03:20 -145.067409 0.042153 BFGS: 132 16:03:20 -145.074569 0.037506 BFGS: 133 16:03:20 -145.081130 0.032801 BFGS: 134 16:03:20 -145.087073 0.028042 BFGS: 135 16:03:20 -145.092381 0.023229 BFGS: 136 16:03:20 -145.097037 0.018365 BFGS: 137 16:03:20 -145.101023 0.013451 BFGS: 138 16:03:20 -145.104321 0.010266 BFGS: 139 16:03:20 -145.106914 0.010353 BFGS: 140 16:03:20 -145.108789 0.010330 BFGS: 141 16:03:20 -145.109935 0.010166 BFGS: 142 16:03:20 -145.110366 0.011277 BFGS: 143 16:03:20 -145.110447 0.011410 BFGS: 144 16:03:20 -145.111840 0.009671 BFGS: 145 16:03:20 -145.112442 0.005202 BFGS: 146 16:03:20 -145.112666 0.000675 BFGS: 147 16:03:20 -145.112676 0.000082 BFGS: 148 16:03:21 -145.112676 0.000008 BFGS: 149 16:03:21 -145.112676 0.000000 BFGS: 150 16:03:21 -145.112676 0.000000 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