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 12:18:59 -124.849476 0.844009 BFGS: 1 12:18:59 -125.281252 0.832221 BFGS: 2 12:18:59 -127.002992 0.776335 BFGS: 3 12:18:59 -128.591477 0.717040 BFGS: 4 12:18:59 -130.082500 0.670357 BFGS: 5 12:18:59 -131.545515 0.628021 BFGS: 6 12:18:59 -132.982666 0.598042 BFGS: 7 12:18:59 -134.376399 0.573136 BFGS: 8 12:18:59 -135.708797 0.541060 BFGS: 9 12:18:59 -136.962059 0.501978 BFGS: 10 12:18:59 -138.118818 0.456188 BFGS: 11 12:18:59 -139.162426 0.404115 BFGS: 12 12:19:00 -140.077145 0.346283 BFGS: 13 12:19:00 -140.848231 0.283284 BFGS: 14 12:19:00 -141.457588 0.216263 BFGS: 15 12:19:00 -141.890168 0.146938 BFGS: 16 12:19:00 -142.142490 0.159399 BFGS: 17 12:19:00 -142.216478 0.240002 BFGS: 18 12:19:00 -142.219138 0.241190 BFGS: 19 12:19:00 -142.260254 0.250861 BFGS: 20 12:19:00 -142.299604 0.257266 BFGS: 21 12:19:00 -142.338396 0.262183 BFGS: 22 12:19:00 -142.376991 0.266296 BFGS: 23 12:19:00 -142.415530 0.269949 BFGS: 24 12:19:00 -142.454075 0.273334 BFGS: 25 12:19:00 -142.492633 0.276537 BFGS: 26 12:19:00 -142.531171 0.279544 BFGS: 27 12:19:00 -142.569611 0.282284 BFGS: 28 12:19:01 -142.607834 0.284674 BFGS: 29 12:19:01 -142.645700 0.286644 BFGS: 30 12:19:01 -142.683075 0.288155 BFGS: 31 12:19:01 -142.719858 0.289200 BFGS: 32 12:19:01 -142.755989 0.289800 BFGS: 33 12:19:01 -142.791456 0.289994 BFGS: 34 12:19:01 -142.826284 0.289834 BFGS: 35 12:19:01 -142.860528 0.289373 BFGS: 36 12:19:01 -142.894258 0.288663 BFGS: 37 12:19:01 -142.927547 0.287750 BFGS: 38 12:19:01 -142.960467 0.286675 BFGS: 39 12:19:01 -142.993083 0.285473 BFGS: 40 12:19:02 -143.025450 0.284170 BFGS: 41 12:19:02 -143.057613 0.282789 BFGS: 42 12:19:02 -143.089608 0.281349 BFGS: 43 12:19:02 -143.121460 0.279862 BFGS: 44 12:19:02 -143.153190 0.278339 BFGS: 45 12:19:02 -143.184810 0.276788 BFGS: 46 12:19:02 -143.216328 0.275215 BFGS: 47 12:19:02 -143.247747 0.273623 BFGS: 48 12:19:02 -143.279068 0.272014 BFGS: 49 12:19:03 -143.310287 0.270390 BFGS: 50 12:19:03 -143.341401 0.268752 BFGS: 51 12:19:03 -143.372402 0.267099 BFGS: 52 12:19:03 -143.403283 0.265433 BFGS: 53 12:19:03 -143.434036 0.263751 BFGS: 54 12:19:03 -143.464651 0.262054 BFGS: 55 12:19:03 -143.495118 0.260339 BFGS: 56 12:19:03 -143.525429 0.258606 BFGS: 57 12:19:03 -143.555574 0.256853 BFGS: 58 12:19:03 -143.585542 0.255080 BFGS: 59 12:19:03 -143.615324 0.253287 BFGS: 60 12:19:03 -143.644913 0.251473 BFGS: 61 12:19:03 -143.674298 0.249637 BFGS: 62 12:19:03 -143.703472 0.247778 BFGS: 63 12:19:03 -143.732427 0.245896 BFGS: 64 12:19:04 -143.761156 0.243991 BFGS: 65 12:19:04 -143.789654 0.242062 BFGS: 66 12:19:04 -143.817914 0.240110 BFGS: 67 12:19:04 -143.845931 0.238135 BFGS: 68 12:19:04 -143.873700 0.236136 BFGS: 69 12:19:04 -143.901218 0.234111 BFGS: 70 12:19:04 -143.928481 0.232063 BFGS: 71 12:19:04 -143.955486 0.229990 BFGS: 72 12:19:04 -143.982231 0.227893 BFGS: 73 12:19:04 -144.008715 0.225771 BFGS: 74 12:19:04 -144.034934 0.223626 BFGS: 75 12:19:04 -144.060890 0.221455 BFGS: 76 12:19:04 -144.086581 0.219260 BFGS: 77 12:19:04 -144.112007 0.217040 BFGS: 78 12:19:04 -144.137169 0.214796 BFGS: 79 12:19:04 -144.162066 0.212527 BFGS: 80 12:19:04 -144.186699 0.210233 BFGS: 81 12:19:05 -144.211070 0.207913 BFGS: 82 12:19:05 -144.235179 0.205567 BFGS: 83 12:19:05 -144.259028 0.203195 BFGS: 84 12:19:05 -144.282618 0.200796 BFGS: 85 12:19:05 -144.305949 0.198370 BFGS: 86 12:19:05 -144.329024 0.195915 BFGS: 87 12:19:05 -144.351843 0.193431 BFGS: 88 12:19:05 -144.374408 0.190917 BFGS: 89 12:19:05 -144.396719 0.188374 BFGS: 90 12:19:05 -144.418777 0.185799 BFGS: 91 12:19:05 -144.440583 0.183192 BFGS: 92 12:19:05 -144.462138 0.180552 BFGS: 93 12:19:05 -144.483441 0.177878 BFGS: 94 12:19:05 -144.504493 0.175169 BFGS: 95 12:19:05 -144.525292 0.172424 BFGS: 96 12:19:05 -144.545839 0.169643 BFGS: 97 12:19:05 -144.566131 0.166825 BFGS: 98 12:19:06 -144.586168 0.163967 BFGS: 99 12:19:06 -144.605948 0.161069 BFGS: 100 12:19:06 -144.625467 0.158131 BFGS: 101 12:19:06 -144.644725 0.155151 BFGS: 102 12:19:06 -144.663717 0.152130 BFGS: 103 12:19:06 -144.682439 0.149064 BFGS: 104 12:19:06 -144.700888 0.145953 BFGS: 105 12:19:06 -144.719060 0.142797 BFGS: 106 12:19:06 -144.736949 0.139594 BFGS: 107 12:19:06 -144.754549 0.136345 BFGS: 108 12:19:06 -144.771855 0.133047 BFGS: 109 12:19:06 -144.788860 0.129700 BFGS: 110 12:19:06 -144.805557 0.126302 BFGS: 111 12:19:06 -144.821939 0.122853 BFGS: 112 12:19:06 -144.837998 0.119353 BFGS: 113 12:19:06 -144.853725 0.115800 BFGS: 114 12:19:06 -144.869111 0.112194 BFGS: 115 12:19:07 -144.884146 0.108533 BFGS: 116 12:19:07 -144.898821 0.104817 BFGS: 117 12:19:07 -144.913125 0.101046 BFGS: 118 12:19:07 -144.927047 0.097219 BFGS: 119 12:19:07 -144.940576 0.093335 BFGS: 120 12:19:07 -144.953699 0.089393 BFGS: 121 12:19:07 -144.966404 0.085393 BFGS: 122 12:19:07 -144.978678 0.081335 BFGS: 123 12:19:07 -144.990509 0.077219 BFGS: 124 12:19:07 -145.001880 0.073043 BFGS: 125 12:19:07 -145.012780 0.068808 BFGS: 126 12:19:07 -145.023193 0.064513 BFGS: 127 12:19:07 -145.033103 0.060160 BFGS: 128 12:19:07 -145.042496 0.055746 BFGS: 129 12:19:07 -145.051355 0.051273 BFGS: 130 12:19:08 -145.059665 0.046742 BFGS: 131 12:19:08 -145.067409 0.042153 BFGS: 132 12:19:08 -145.074569 0.037506 BFGS: 133 12:19:08 -145.081130 0.032801 BFGS: 134 12:19:08 -145.087073 0.028042 BFGS: 135 12:19:08 -145.092381 0.023229 BFGS: 136 12:19:08 -145.097037 0.018365 BFGS: 137 12:19:08 -145.101023 0.013451 BFGS: 138 12:19:08 -145.104321 0.010266 BFGS: 139 12:19:08 -145.106914 0.010353 BFGS: 140 12:19:08 -145.108789 0.010330 BFGS: 141 12:19:08 -145.109935 0.010166 BFGS: 142 12:19:08 -145.110366 0.011277 BFGS: 143 12:19:08 -145.110447 0.011410 BFGS: 144 12:19:09 -145.111840 0.009671 BFGS: 145 12:19:09 -145.112442 0.005202 BFGS: 146 12:19:09 -145.112666 0.000675 BFGS: 147 12:19:09 -145.112676 0.000082 BFGS: 148 12:19:09 -145.112676 0.000008 BFGS: 149 12:19:09 -145.112676 0.000000 BFGS: 150 12:19:09 -145.112676 0.000000 Minimization converged after 150 steps. Maximum force component: 4.723733763162868e-10 eV/Angstrom Maximum stress component: 6.124430970729485e-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 5.26478215e-33 0.00000000e+00] [6.75378495e-01 5.00000000e-01 5.00000000e-01] [1.75378495e-01 5.00000000e-01 5.25424308e-33] [8.24621505e-01 0.00000000e+00 5.00000000e-01] [0.00000000e+00 3.24621505e-01 2.24023613e-32] [5.00000000e-01 6.75378495e-01 5.00000000e-01] [0.00000000e+00 1.75378495e-01 5.00000000e-01] [5.00000000e-01 8.24621505e-01 0.00000000e+00] [6.74051893e-33 3.27412378e-32 3.24621505e-01] [5.00000000e-01 5.00000000e-01 6.75378495e-01] [5.00000000e-01 0.00000000e+00 1.75378495e-01] [0.00000000e+00 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] [3.46744263e-33 8.24621505e-01 5.00000000e-01] [5.00000000e-01 1.75378495e-01 1.31187930e-32] [1.75378495e-01 1.64660243e-32 5.00000000e-01] [8.24621505e-01 5.00000000e-01 1.58928608e-32] [5.00000000e-01 3.18135024e-32 8.24621505e-01] [0.00000000e+00 5.00000000e-01 1.75378495e-01] [3.24621505e-01 5.00000000e-01 5.00000000e-01] [6.75378495e-01 3.49872149e-32 0.00000000e+00] [0.00000000e+00 6.75378495e-01 3.61736396e-33] [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] [0.00000000e+00 0.00000000e+00 6.75378495e-01]] cellpar = Cell([[8.232428951458015, -6.134804671488552e-33, 4.5460380288995036e-33], [-1.8205798180486182e-32, 8.232428951458015, 9.229920822721193e-20], [-4.546069079216869e-33, 9.229920822721813e-20, 8.232428951458015]]) forces = [[-1.18384608e-31 -7.61043909e-32 8.45604343e-33] [-1.77576912e-31 -1.60664825e-31 -1.69120869e-31] [-2.57909325e-31 -3.97434041e-31 -1.26840651e-31] [ 8.45604343e-32 -2.19857129e-31 -1.26840651e-31] [ 2.79049433e-31 1.64892847e-31 -6.34203257e-32] [-3.55153824e-31 4.05890085e-31 -2.11401086e-31] [ 1.90260977e-31 1.05700543e-31 2.36769216e-31] [-1.90260977e-31 -2.85391466e-32 8.03324126e-32] [ 1.94488999e-31 1.35296695e-31 -6.76483474e-32] [ 4.90450519e-31 1.69120869e-32 -4.22802172e-32] [-8.45604343e-32 -1.33182684e-31 -2.53681303e-32] [-8.45604343e-32 -1.09928565e-31 -5.75010953e-31] [-1.35296695e-31 3.38241737e-32 5.07362606e-32] [ 3.38241737e-31 2.15629107e-31 5.59155872e-31] [-1.35296695e-31 -1.69120869e-31 -4.81994476e-31] [-1.56436803e-31 1.69120869e-32 1.56436803e-31] [ 4.72373376e-10 -5.28502714e-32 7.39903800e-32] [-4.72373376e-10 -2.11401086e-32 -6.34203257e-33] [-4.72373376e-10 3.17101629e-32 -2.32541194e-32] [ 4.72373376e-10 -6.39488284e-32 2.64251357e-32] [ 8.45604343e-32 4.72373376e-10 5.30454653e-30] [-3.91092009e-32 -4.72373376e-10 -5.19038994e-30] [-4.96792552e-32 -4.72373376e-10 -5.29820449e-30] [ 1.18384608e-31 4.72373376e-10 5.22210010e-30] [-9.72444995e-32 5.33414268e-30 4.72373376e-10] [ 2.60851568e-43 -5.28552043e-30 -4.72373376e-10] [-1.26840651e-32 -5.33837070e-30 -4.72373376e-10] [ 6.34203257e-33 5.32568663e-30 4.72373376e-10] [-5.49642823e-32 4.72373376e-10 5.27917840e-30] [-9.59562741e-33 -4.72373376e-10 -5.30454653e-30] [-3.80521954e-32 -4.72373376e-10 -5.24535422e-30] [ 4.22802171e-33 4.72373376e-10 5.26226631e-30] [ 4.72373376e-10 3.80521954e-32 1.05370229e-31] [-4.72373376e-10 5.07362606e-32 -2.60849786e-43] [-4.72373376e-10 9.30164777e-32 3.80521954e-32] [ 4.72373376e-10 -1.69120869e-32 1.69120869e-32] [ 5.07362606e-32 -5.23055615e-30 -4.72373376e-10] [-4.65082389e-32 5.25381027e-30 4.72373376e-10] [-4.43942280e-32 5.28249392e-30 4.72373376e-10] [ 8.87884560e-32 -5.25381027e-30 -4.72373376e-10] [ 4.72373376e-10 2.99925290e-32 -2.95961520e-32] [-4.72373376e-10 -4.22802172e-33 -5.07362606e-32] [ 2.61608844e-32 4.72373376e-10 5.39941276e-30] [-2.11401086e-32 -4.72373376e-10 -5.32568663e-30] [ 7.61043909e-32 5.30454653e-30 4.72373376e-10] [-7.45188827e-32 -5.36770260e-30 -4.72373376e-10] [-1.69120869e-32 4.72373376e-10 5.24958224e-30] [-3.17101629e-33 -4.72373376e-10 -5.26860834e-30] [-4.72373376e-10 3.38241737e-32 -4.22802172e-32] [ 4.72373376e-10 -5.91923040e-32 6.23633203e-32] [-5.70782932e-32 5.35316878e-30 4.72373376e-10] [ 2.11401086e-32 -5.27495037e-30 -4.72373376e-10] [ 4.72373376e-10 -1.03586532e-31 -1.09928565e-31] [-4.72373376e-10 -2.53681303e-32 3.38241737e-32] [ 3.59381846e-32 -4.72373376e-10 -5.24958224e-30] [-5.07362606e-32 4.72373376e-10 5.21153005e-30] [-4.72373376e-10 3.61363731e-32 1.34768192e-32] [ 4.72373376e-10 9.30164777e-32 -6.76483474e-32] [-6.34203257e-32 -5.35951081e-30 -4.72373376e-10] [ 1.00613704e-31 5.32357262e-30 4.72373376e-10] [-4.22802172e-33 4.72373376e-10 5.22421411e-30] [-6.55343366e-32 -4.72373376e-10 -5.29833662e-30] [-5.28502714e-33 5.31617359e-30 4.72373376e-10] [-3.80521954e-32 -5.27495037e-30 -4.72373376e-10]] stress = [ 6.12443097e-10 6.12443097e-10 6.12443097e-10 3.46268267e-31 -1.81871428e-34 -2.15032554e-54] energy per atom = -2.267385565938317 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0