element(s): ['Ni', 'Zr'] AFLOW prototype label: A23B6_cF116_225_ad2f_e Parameter names: ['a', 'x3', 'x4', 'x5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.3747', '0.71461642', '0.87979312', '0.67041534'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ni', 'Ni', 'Ni', 'Ni', 'Zr'] representative atom coordinates = [[0. 0. 0. ] [0. 0.25 0.25 ] [0.87979312 0.87979312 0.87979312] [0.67041534 0.67041534 0.67041534] [0.71461642 0. 0. ]] spacegroup = 225 cell = [[11.3747, 0, 0], [0, 11.3747, 0], [0, 0, 11.3747]] ========================================= Step Time Energy fmax BFGS: 0 14:51:12 -612.398148 0.924380 BFGS: 1 14:51:12 -612.680014 0.831385 BFGS: 2 14:51:12 -613.483440 0.468858 BFGS: 3 14:51:12 -613.844663 0.159839 BFGS: 4 14:51:13 -613.866216 0.162344 BFGS: 5 14:51:13 -613.872849 0.162142 BFGS: 6 14:51:13 -613.892309 0.158893 BFGS: 7 14:51:13 -613.894236 0.157482 BFGS: 8 14:51:13 -613.898915 0.152920 BFGS: 9 14:51:13 -613.907035 0.144003 BFGS: 10 14:51:13 -613.921140 0.128806 BFGS: 11 14:51:13 -613.935852 0.113921 BFGS: 12 14:51:13 -613.951128 0.104834 BFGS: 13 14:51:14 -613.966385 0.101362 BFGS: 14 14:51:14 -613.980929 0.092527 BFGS: 15 14:51:14 -613.994070 0.079527 BFGS: 16 14:51:14 -614.005190 0.063237 BFGS: 17 14:51:14 -614.013762 0.044254 BFGS: 18 14:51:14 -614.019332 0.028844 BFGS: 19 14:51:14 -614.021444 0.014022 BFGS: 20 14:51:15 -614.021611 0.010273 BFGS: 21 14:51:15 -614.021856 0.001781 BFGS: 22 14:51:15 -614.021860 0.000830 BFGS: 23 14:51:15 -614.021861 0.000119 BFGS: 24 14:51:15 -614.021861 0.000026 BFGS: 25 14:51:15 -614.021861 0.000003 BFGS: 26 14:51:15 -614.021861 0.000000 BFGS: 27 14:51:15 -614.021861 0.000000 Minimization converged after 27 steps. Maximum force component: 1.4334545242663287e-09 eV/Angstrom Maximum stress component: 1.2165657541499924e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.70167495e-35 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.70167495e-35] [5.67874820e-37 2.50000000e-01 2.50000000e-01] [2.39178794e-37 7.50000000e-01 2.50000000e-01] [3.01703640e-37 2.50000000e-01 7.50000000e-01] [0.00000000e+00 7.50000000e-01 7.50000000e-01] [2.50000000e-01 8.50837477e-36 2.50000000e-01] [2.50000000e-01 3.40334991e-35 7.50000000e-01] [7.50000000e-01 3.40334991e-35 2.50000000e-01] [7.50000000e-01 3.40334991e-35 7.50000000e-01] [2.50000000e-01 2.50000000e-01 8.50837477e-36] [7.50000000e-01 2.50000000e-01 8.50837477e-36] [2.50000000e-01 7.50000000e-01 6.80669981e-35] [7.50000000e-01 7.50000000e-01 3.40334991e-35] [2.50000000e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 5.00000000e-01 7.50000000e-01] [7.50000000e-01 5.00000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 5.00000000e-01] [5.00000000e-01 2.50000000e-01 7.50000000e-01] [5.00000000e-01 7.50000000e-01 7.50000000e-01] [5.00000000e-01 2.50000000e-01 2.50000000e-01] [5.00000000e-01 7.50000000e-01 2.50000000e-01] [8.80941151e-01 8.80941151e-01 8.80941151e-01] [1.19058849e-01 1.19058849e-01 8.80941151e-01] [1.19058849e-01 8.80941151e-01 1.19058849e-01] [8.80941151e-01 1.19058849e-01 1.19058849e-01] [8.80941151e-01 8.80941151e-01 1.19058849e-01] [1.19058849e-01 1.19058849e-01 1.19058849e-01] [8.80941151e-01 1.19058849e-01 8.80941151e-01] [1.19058849e-01 8.80941151e-01 8.80941151e-01] [8.80941151e-01 3.80941151e-01 3.80941151e-01] [1.19058849e-01 6.19058849e-01 3.80941151e-01] [1.19058849e-01 3.80941151e-01 6.19058849e-01] [8.80941151e-01 6.19058849e-01 6.19058849e-01] [8.80941151e-01 3.80941151e-01 6.19058849e-01] [1.19058849e-01 6.19058849e-01 6.19058849e-01] [8.80941151e-01 6.19058849e-01 3.80941151e-01] [1.19058849e-01 3.80941151e-01 3.80941151e-01] [3.80941151e-01 8.80941151e-01 3.80941151e-01] [6.19058849e-01 1.19058849e-01 3.80941151e-01] [6.19058849e-01 8.80941151e-01 6.19058849e-01] [3.80941151e-01 1.19058849e-01 6.19058849e-01] [3.80941151e-01 8.80941151e-01 6.19058849e-01] [6.19058849e-01 1.19058849e-01 6.19058849e-01] [3.80941151e-01 1.19058849e-01 3.80941151e-01] [6.19058849e-01 8.80941151e-01 3.80941151e-01] [3.80941151e-01 3.80941151e-01 8.80941151e-01] [6.19058849e-01 6.19058849e-01 8.80941151e-01] [6.19058849e-01 3.80941151e-01 1.19058849e-01] [3.80941151e-01 6.19058849e-01 1.19058849e-01] [3.80941151e-01 3.80941151e-01 1.19058849e-01] [6.19058849e-01 6.19058849e-01 1.19058849e-01] [3.80941151e-01 6.19058849e-01 8.80941151e-01] [6.19058849e-01 3.80941151e-01 8.80941151e-01] [6.71286123e-01 6.71286123e-01 6.71286123e-01] [3.28713877e-01 3.28713877e-01 6.71286123e-01] [3.28713877e-01 6.71286123e-01 3.28713877e-01] [6.71286123e-01 3.28713877e-01 3.28713877e-01] [6.71286123e-01 6.71286123e-01 3.28713877e-01] [3.28713877e-01 3.28713877e-01 3.28713877e-01] [6.71286123e-01 3.28713877e-01 6.71286123e-01] [3.28713877e-01 6.71286123e-01 6.71286123e-01] [6.71286123e-01 1.71286123e-01 1.71286123e-01] [3.28713877e-01 8.28713877e-01 1.71286123e-01] [3.28713877e-01 1.71286123e-01 8.28713877e-01] [6.71286123e-01 8.28713877e-01 8.28713877e-01] [6.71286123e-01 1.71286123e-01 8.28713877e-01] [3.28713877e-01 8.28713877e-01 8.28713877e-01] [6.71286123e-01 8.28713877e-01 1.71286123e-01] [3.28713877e-01 1.71286123e-01 1.71286123e-01] [1.71286123e-01 6.71286123e-01 1.71286123e-01] [8.28713877e-01 3.28713877e-01 1.71286123e-01] [8.28713877e-01 6.71286123e-01 8.28713877e-01] [1.71286123e-01 3.28713877e-01 8.28713877e-01] [1.71286123e-01 6.71286123e-01 8.28713877e-01] [8.28713877e-01 3.28713877e-01 8.28713877e-01] [1.71286123e-01 3.28713877e-01 1.71286123e-01] [8.28713877e-01 6.71286123e-01 1.71286123e-01] [1.71286123e-01 1.71286123e-01 6.71286123e-01] [8.28713877e-01 8.28713877e-01 6.71286123e-01] [8.28713877e-01 1.71286123e-01 3.28713877e-01] [1.71286123e-01 8.28713877e-01 3.28713877e-01] [1.71286123e-01 1.71286123e-01 3.28713877e-01] [8.28713877e-01 8.28713877e-01 3.28713877e-01] [1.71286123e-01 8.28713877e-01 6.71286123e-01] [8.28713877e-01 1.71286123e-01 6.71286123e-01] [7.03502337e-01 0.00000000e+00 9.02473838e-37] [2.96497663e-01 1.34484195e-37 0.00000000e+00] [1.89585751e-36 7.03502337e-01 0.00000000e+00] [0.00000000e+00 2.96497663e-01 0.00000000e+00] [0.00000000e+00 0.00000000e+00 7.03502337e-01] [6.22519216e-36 0.00000000e+00 2.96497663e-01] [7.03502337e-01 5.00000000e-01 5.00000000e-01] [2.96497663e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 2.03502337e-01 5.00000000e-01] [6.94856303e-36 7.96497663e-01 5.00000000e-01] [9.37426288e-36 5.00000000e-01 2.03502337e-01] [0.00000000e+00 5.00000000e-01 7.96497663e-01] [2.03502337e-01 5.10502486e-35 5.00000000e-01] [7.96497663e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 7.03502337e-01 5.00000000e-01] [5.00000000e-01 2.96497663e-01 5.00000000e-01] [5.00000000e-01 2.55251243e-35 2.03502337e-01] [5.00000000e-01 6.80669981e-35 7.96497663e-01] [2.03502337e-01 5.00000000e-01 1.70167495e-35] [7.96497663e-01 5.00000000e-01 1.70167495e-35] [5.00000000e-01 2.03502337e-01 1.70167495e-35] [5.00000000e-01 7.96497663e-01 6.80669981e-35] [5.00000000e-01 5.00000000e-01 7.03502337e-01] [5.00000000e-01 5.00000000e-01 2.96497663e-01]] cellpar = Cell([[11.317848575714308, 8.579076965890673e-32, -3.3955483591070397e-32], [7.589972596564561e-32, 11.317848575714308, -2.5263601054105306e-18], [7.007836129951466e-33, -2.5263601054105225e-18, 11.317848575714308]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.63660557e-63 -6.29217803e-31 9.41646966e-31] [ 1.49504899e-64 -8.71895339e-32 1.18577766e-30] [-1.94424699e-63 -2.37591480e-31 -5.66731970e-31] [ 5.88475017e-63 9.59084873e-31 -8.83520610e-31] [-1.33690619e-31 7.05510924e-50 -3.16062060e-31] [ 6.97516271e-32 -1.24559170e-49 5.58013017e-31] [ 4.44666623e-31 1.76844017e-49 -7.92244067e-31] [ 3.69102360e-31 -2.02408651e-49 9.06771153e-31] [ 3.13882322e-31 1.27877983e-31 -2.85448098e-50] [-4.01071856e-31 3.25507593e-31 -7.26595158e-50] [ 6.51015187e-31 -5.78357242e-31 1.29100390e-49] [-3.54570771e-31 -2.09254881e-31 4.67096887e-50] [-5.05699297e-31 8.82294121e-50 -3.95259220e-31] [-4.41760305e-31 -1.06394291e-49 4.76636119e-31] [ 2.32505424e-31 4.41147060e-50 -1.97629610e-31] [ 3.95259220e-31 -1.11584256e-49 4.99886661e-31] [-4.59198212e-31 -4.53385576e-31 1.01204326e-49] [ 5.98701466e-31 -4.82448754e-31 1.07691782e-49] [-2.70287555e-31 4.79542437e-31 -1.07043037e-49] [ 4.06884492e-31 3.42945500e-31 -7.65519899e-50] [ 1.87356711e-63 2.20880153e-31 6.33577280e-31] [-5.06659421e-63 -9.35834331e-31 1.95304556e-30] [ 7.37222897e-63 1.23227875e-30 -1.44008047e-30] [-3.96678630e-63 -5.13691671e-31 -8.42832161e-31] [-1.99904588e-10 -1.99904588e-10 -1.99904588e-10] [ 1.99904588e-10 1.99904588e-10 -1.99904588e-10] [ 1.99904588e-10 -1.99904588e-10 1.99904588e-10] [-1.99904588e-10 1.99904588e-10 1.99904588e-10] [-1.99904588e-10 -1.99904588e-10 1.99904588e-10] [ 1.99904588e-10 1.99904588e-10 1.99904588e-10] [-1.99904588e-10 1.99904588e-10 -1.99904588e-10] [ 1.99904588e-10 -1.99904588e-10 -1.99904588e-10] [-1.99904588e-10 -1.99904588e-10 -1.99904588e-10] [ 1.99904588e-10 1.99904588e-10 -1.99904588e-10] [ 1.99904588e-10 -1.99904588e-10 1.99904588e-10] [-1.99904588e-10 1.99904588e-10 1.99904588e-10] [-1.99904588e-10 -1.99904588e-10 1.99904588e-10] [ 1.99904588e-10 1.99904588e-10 1.99904588e-10] [-1.99904588e-10 1.99904588e-10 -1.99904588e-10] [ 1.99904588e-10 -1.99904588e-10 -1.99904588e-10] [-1.99904588e-10 -1.99904588e-10 -1.99904588e-10] [ 1.99904588e-10 1.99904588e-10 -1.99904588e-10] [ 1.99904588e-10 -1.99904588e-10 1.99904588e-10] [-1.99904588e-10 1.99904588e-10 1.99904588e-10] [-1.99904588e-10 -1.99904588e-10 1.99904588e-10] [ 1.99904588e-10 1.99904588e-10 1.99904588e-10] [-1.99904588e-10 1.99904588e-10 -1.99904588e-10] [ 1.99904588e-10 -1.99904588e-10 -1.99904588e-10] [-1.99904588e-10 -1.99904588e-10 -1.99904588e-10] [ 1.99904588e-10 1.99904588e-10 -1.99904588e-10] [ 1.99904588e-10 -1.99904588e-10 1.99904588e-10] [-1.99904588e-10 1.99904588e-10 1.99904588e-10] [-1.99904588e-10 -1.99904588e-10 1.99904588e-10] [ 1.99904588e-10 1.99904588e-10 1.99904588e-10] [-1.99904588e-10 1.99904588e-10 -1.99904588e-10] [ 1.99904588e-10 -1.99904588e-10 -1.99904588e-10] [-1.91419977e-11 -1.91419977e-11 -1.91419977e-11] [ 1.91419977e-11 1.91419977e-11 -1.91419977e-11] [ 1.91419977e-11 -1.91419977e-11 1.91419977e-11] [-1.91419977e-11 1.91419977e-11 1.91419977e-11] [-1.91419977e-11 -1.91419977e-11 1.91419977e-11] [ 1.91419977e-11 1.91419977e-11 1.91419977e-11] [-1.91419977e-11 1.91419977e-11 -1.91419977e-11] [ 1.91419977e-11 -1.91419977e-11 -1.91419977e-11] [-1.91419977e-11 -1.91419977e-11 -1.91419977e-11] [ 1.91419977e-11 1.91419977e-11 -1.91419977e-11] [ 1.91419977e-11 -1.91419977e-11 1.91419977e-11] [-1.91419977e-11 1.91419977e-11 1.91419977e-11] [-1.91419977e-11 -1.91419977e-11 1.91419977e-11] [ 1.91419977e-11 1.91419977e-11 1.91419977e-11] [-1.91419977e-11 1.91419977e-11 -1.91419977e-11] [ 1.91419977e-11 -1.91419977e-11 -1.91419977e-11] [-1.91419977e-11 -1.91419977e-11 -1.91419977e-11] [ 1.91419977e-11 1.91419977e-11 -1.91419977e-11] [ 1.91419977e-11 -1.91419977e-11 1.91419977e-11] [-1.91419977e-11 1.91419977e-11 1.91419977e-11] [-1.91419977e-11 -1.91419977e-11 1.91419977e-11] [ 1.91419977e-11 1.91419977e-11 1.91419977e-11] [-1.91419977e-11 1.91419977e-11 -1.91419977e-11] [ 1.91419977e-11 -1.91419977e-11 -1.91419977e-11] [-1.91419977e-11 -1.91419977e-11 -1.91419977e-11] [ 1.91419977e-11 1.91419977e-11 -1.91419977e-11] [ 1.91419977e-11 -1.91419977e-11 1.91419977e-11] [-1.91419977e-11 1.91419977e-11 1.91419977e-11] [-1.91419977e-11 -1.91419977e-11 1.91419977e-11] [ 1.91419977e-11 1.91419977e-11 1.91419977e-11] [-1.91419977e-11 1.91419977e-11 -1.91419977e-11] [ 1.91419977e-11 -1.91419977e-11 -1.91419977e-11] [-1.43345452e-09 8.13768983e-32 -2.32505424e-32] [ 1.43345452e-09 1.16252712e-32 3.48758136e-32] [ 2.32505424e-32 -1.43345452e-09 3.20020947e-28] [ 8.13768983e-32 1.43345452e-09 -3.19927944e-28] [ 2.32505424e-32 3.19951195e-28 -1.43345452e-09] [ 8.87572787e-43 -3.19939570e-28 1.43345452e-09] [-1.43345452e-09 8.13768983e-32 2.32505424e-32] [ 1.43345452e-09 1.16252712e-32 2.32505424e-32] [ 4.65010847e-32 -1.43345452e-09 3.20009321e-28] [ 5.81263560e-32 1.43345452e-09 -3.19927944e-28] [ 2.32505424e-32 3.19997696e-28 -1.43345452e-09] [ 6.97516271e-32 -3.19951195e-28 1.43345452e-09] [-1.43345452e-09 4.65010847e-32 -2.32505424e-32] [ 1.43345452e-09 4.65010848e-32 5.81263559e-32] [ 4.65010847e-32 -1.43345452e-09 3.20009321e-28] [ 8.13768983e-32 1.43345452e-09 -3.19927944e-28] [ 3.48758136e-32 3.19997696e-28 -1.43345452e-09] [ 1.16252712e-32 -3.19951195e-28 1.43345452e-09] [-1.43345452e-09 8.13768983e-32 2.32505424e-32] [ 1.43345452e-09 1.08657724e-41 -1.16252712e-32] [ 2.32505424e-32 -1.43345452e-09 3.20009321e-28] [ 8.13768983e-32 1.43345452e-09 -3.19916319e-28] [ 2.32505424e-32 3.19951195e-28 -1.43345452e-09] [ 9.30021695e-32 -3.19962820e-28 1.43345452e-09]] stress = [-1.21656575e-10 -1.21656575e-10 -1.21656575e-10 4.61320430e-27 6.81601254e-35 -3.43016564e-51] energy per atom = -5.293291903978872 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0