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: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== 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 17:34:07 -2122.656855 37.781699 BFGS: 1 17:34:10 -2187.319252 21.638065 BFGS: 2 17:34:13 -2216.820923 21.419511 BFGS: 3 17:34:16 -2236.554889 11.265232 BFGS: 4 17:34:19 -2242.038712 8.959159 BFGS: 5 17:34:22 -2244.938510 8.632928 BFGS: 6 17:34:25 -2247.010943 8.341046 BFGS: 7 17:34:28 -2248.710256 8.061558 BFGS: 8 17:34:31 -2250.199565 7.790175 BFGS: 9 17:34:34 -2251.552041 7.523763 BFGS: 10 17:34:37 -2252.805213 7.261301 BFGS: 11 17:34:39 -2253.980412 7.002009 BFGS: 12 17:34:42 -2255.090615 6.745530 BFGS: 13 17:34:45 -2256.145260 6.500792 BFGS: 14 17:34:48 -2257.148718 6.249443 BFGS: 15 17:34:51 -2258.105159 6.000131 BFGS: 16 17:34:54 -2259.017377 5.753151 BFGS: 17 17:34:57 -2259.887407 5.508325 BFGS: 18 17:34:59 -2260.716804 5.265665 BFGS: 19 17:35:02 -2261.506788 5.025125 BFGS: 20 17:35:05 -2262.258339 4.786691 BFGS: 21 17:35:08 -2262.972264 4.550341 BFGS: 22 17:35:11 -2263.649250 4.316058 BFGS: 23 17:35:14 -2264.289888 4.083827 BFGS: 24 17:35:17 -2264.894703 3.853634 BFGS: 25 17:35:20 -2265.464168 3.625463 BFGS: 26 17:35:23 -2265.999244 3.403315 BFGS: 27 17:35:26 -2266.499889 3.179013 BFGS: 28 17:35:29 -2266.966400 2.956851 BFGS: 29 17:35:32 -2267.399255 2.741484 BFGS: 30 17:35:34 -2267.799280 2.523078 BFGS: 31 17:35:38 -2268.166203 2.306763 BFGS: 32 17:35:41 -2268.501222 2.108377 BFGS: 33 17:35:43 -2268.805275 1.895694 BFGS: 34 17:35:46 -2269.077160 1.685079 BFGS: 35 17:35:49 -2269.317185 1.476307 BFGS: 36 17:35:52 -2269.526003 1.271847 BFGS: 37 17:35:55 -2269.703541 1.066901 BFGS: 38 17:35:58 -2269.850091 0.863699 BFGS: 39 17:36:01 -2269.965940 0.662359 BFGS: 40 17:36:04 -2270.051365 0.462843 BFGS: 41 17:36:07 -2270.106643 0.265148 BFGS: 42 17:36:10 -2270.132045 0.069268 BFGS: 43 17:36:13 -2270.133927 0.002818 BFGS: 44 17:36:16 -2270.133927 0.002279 BFGS: 45 17:36:18 -2270.133928 0.001202 BFGS: 46 17:36:22 -2270.133928 0.000232 BFGS: 47 17:36:25 -2270.133928 0.000048 BFGS: 48 17:36:28 -2270.133928 0.000011 BFGS: 49 17:36:31 -2270.133928 0.000001 BFGS: 50 17:36:33 -2270.133928 0.000000 BFGS: 51 17:36:36 -2270.133928 0.000000 Minimization converged after 51 steps. Maximum force component: 7.962363996819138e-10 eV/Angstrom Maximum stress component: 2.6487587174354962e-11 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] [5.67386035e-48 5.00000000e-01 5.00000000e-01] [5.00000000e-01 2.70333935e-35 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.73411056e-36 2.50000000e-01 2.50000000e-01] [1.97050991e-35 7.50000000e-01 2.50000000e-01] [0.00000000e+00 2.50000000e-01 7.50000000e-01] [1.36966754e-35 7.50000000e-01 7.50000000e-01] [2.50000000e-01 6.75834838e-36 2.50000000e-01] [2.50000000e-01 1.66359345e-35 7.50000000e-01] [7.50000000e-01 0.00000000e+00 2.50000000e-01] [7.50000000e-01 3.32718689e-35 7.50000000e-01] [2.50000000e-01 2.50000000e-01 6.23847542e-36] [7.50000000e-01 2.50000000e-01 8.31796723e-36] [2.50000000e-01 7.50000000e-01 2.07949181e-36] [7.50000000e-01 7.50000000e-01 0.00000000e+00] [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] [8.76338434e-01 8.76338434e-01 8.76338434e-01] [1.23661566e-01 1.23661566e-01 8.76338434e-01] [1.23661566e-01 8.76338434e-01 1.23661566e-01] [8.76338434e-01 1.23661566e-01 1.23661566e-01] [8.76338434e-01 8.76338434e-01 1.23661566e-01] [1.23661566e-01 1.23661566e-01 1.23661566e-01] [8.76338434e-01 1.23661566e-01 8.76338434e-01] [1.23661566e-01 8.76338434e-01 8.76338434e-01] [8.76338434e-01 3.76338434e-01 3.76338434e-01] [1.23661566e-01 6.23661566e-01 3.76338434e-01] [1.23661566e-01 3.76338434e-01 6.23661566e-01] [8.76338434e-01 6.23661566e-01 6.23661566e-01] [8.76338434e-01 3.76338434e-01 6.23661566e-01] [1.23661566e-01 6.23661566e-01 6.23661566e-01] [8.76338434e-01 6.23661566e-01 3.76338434e-01] [1.23661566e-01 3.76338434e-01 3.76338434e-01] [3.76338434e-01 8.76338434e-01 3.76338434e-01] [6.23661566e-01 1.23661566e-01 3.76338434e-01] [6.23661566e-01 8.76338434e-01 6.23661566e-01] [3.76338434e-01 1.23661566e-01 6.23661566e-01] [3.76338434e-01 8.76338434e-01 6.23661566e-01] [6.23661566e-01 1.23661566e-01 6.23661566e-01] [3.76338434e-01 1.23661566e-01 3.76338434e-01] [6.23661566e-01 8.76338434e-01 3.76338434e-01] [3.76338434e-01 3.76338434e-01 8.76338434e-01] [6.23661566e-01 6.23661566e-01 8.76338434e-01] [6.23661566e-01 3.76338434e-01 1.23661566e-01] [3.76338434e-01 6.23661566e-01 1.23661566e-01] [3.76338434e-01 3.76338434e-01 1.23661566e-01] [6.23661566e-01 6.23661566e-01 1.23661566e-01] [3.76338434e-01 6.23661566e-01 8.76338434e-01] [6.23661566e-01 3.76338434e-01 8.76338434e-01] [6.76764899e-01 6.76764899e-01 6.76764899e-01] [3.23235101e-01 3.23235101e-01 6.76764899e-01] [3.23235101e-01 6.76764899e-01 3.23235101e-01] [6.76764899e-01 3.23235101e-01 3.23235101e-01] [6.76764899e-01 6.76764899e-01 3.23235101e-01] [3.23235101e-01 3.23235101e-01 3.23235101e-01] [6.76764899e-01 3.23235101e-01 6.76764899e-01] [3.23235101e-01 6.76764899e-01 6.76764899e-01] [6.76764899e-01 1.76764899e-01 1.76764899e-01] [3.23235101e-01 8.23235101e-01 1.76764899e-01] [3.23235101e-01 1.76764899e-01 8.23235101e-01] [6.76764899e-01 8.23235101e-01 8.23235101e-01] [6.76764899e-01 1.76764899e-01 8.23235101e-01] [3.23235101e-01 8.23235101e-01 8.23235101e-01] [6.76764899e-01 8.23235101e-01 1.76764899e-01] [3.23235101e-01 1.76764899e-01 1.76764899e-01] [1.76764899e-01 6.76764899e-01 1.76764899e-01] [8.23235101e-01 3.23235101e-01 1.76764899e-01] [8.23235101e-01 6.76764899e-01 8.23235101e-01] [1.76764899e-01 3.23235101e-01 8.23235101e-01] [1.76764899e-01 6.76764899e-01 8.23235101e-01] [8.23235101e-01 3.23235101e-01 8.23235101e-01] [1.76764899e-01 3.23235101e-01 1.76764899e-01] [8.23235101e-01 6.76764899e-01 1.76764899e-01] [1.76764899e-01 1.76764899e-01 6.76764899e-01] [8.23235101e-01 8.23235101e-01 6.76764899e-01] [8.23235101e-01 1.76764899e-01 3.23235101e-01] [1.76764899e-01 8.23235101e-01 3.23235101e-01] [1.76764899e-01 1.76764899e-01 3.23235101e-01] [8.23235101e-01 8.23235101e-01 3.23235101e-01] [1.76764899e-01 8.23235101e-01 6.76764899e-01] [8.23235101e-01 1.76764899e-01 6.76764899e-01] [7.04928963e-01 0.00000000e+00 0.00000000e+00] [2.95071037e-01 0.00000000e+00 0.00000000e+00] [1.01185527e-36 7.04928963e-01 0.00000000e+00] [2.42054722e-36 2.95071037e-01 4.15898362e-36] [4.56080266e-37 2.70333935e-35 7.04928963e-01] [0.00000000e+00 0.00000000e+00 2.95071037e-01] [7.04928963e-01 5.00000000e-01 5.00000000e-01] [2.95071037e-01 5.00000000e-01 5.00000000e-01] [6.57633444e-37 2.04928963e-01 5.00000000e-01] [2.19166558e-36 7.95071037e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 2.04928963e-01] [0.00000000e+00 5.00000000e-01 7.95071037e-01] [2.04928963e-01 2.70333935e-35 5.00000000e-01] [7.95071037e-01 1.24769508e-35 5.00000000e-01] [5.00000000e-01 7.04928963e-01 5.00000000e-01] [5.00000000e-01 2.95071037e-01 5.00000000e-01] [5.00000000e-01 5.19872952e-36 2.04928963e-01] [5.00000000e-01 4.15898362e-36 7.95071037e-01] [2.04928963e-01 5.00000000e-01 1.45564427e-35] [7.95071037e-01 5.00000000e-01 9.35771314e-36] [5.00000000e-01 2.04928963e-01 0.00000000e+00] [5.00000000e-01 7.95071037e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 7.04928963e-01] [5.00000000e-01 5.00000000e-01 2.95071037e-01]] cellpar = Cell([[11.576926732230016, 1.2655775196057319e-32, -3.80659497833508e-32], [8.527460714359855e-32, 11.576926732230016, 1.740682996141096e-19], [3.807121379527062e-32, 1.740682996140559e-19, 11.576926732230016]]) 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] [ 7.61048742e-31 -1.06546824e-29 -6.62112405e-29] [-5.69759278e-62 1.34848324e-29 -4.75298722e-29] [-7.61048742e-31 -1.08449446e-29 4.92779060e-29] [ 7.61048742e-31 1.23670421e-29 6.88749111e-29] [-1.86456942e-29 2.85393278e-31 5.22269699e-29] [-4.49018758e-29 -9.51310927e-32 -4.18576808e-30] [ 4.02404522e-29 -9.51310927e-32 3.65303396e-29] [ 7.99101179e-30 -9.51310927e-32 -2.13093648e-29] [-1.72841799e-61 -2.35925110e-29 2.85393278e-31] [ 1.18913866e-30 1.33183530e-29 -9.51310927e-32] [ 2.20704135e-29 -1.85505631e-29 -9.51310927e-32] [ 8.75206053e-30 4.17149842e-29 2.85393278e-31] [-1.21767799e-29 3.71896624e-50 2.47340841e-30] [ 1.86456942e-29 -6.83717639e-49 -4.54726623e-29] [-1.65528101e-29 5.20655273e-49 3.46277178e-29] [ 1.16059933e-29 1.25157518e-50 8.32397061e-31] [ 6.84943868e-30 3.34861446e-29 5.03490813e-49] [ 1.66955068e-29 -1.22243454e-29 -1.83802754e-49] [-3.04419497e-30 1.36988774e-29 2.05973515e-49] [ 3.61498152e-30 -4.22382052e-29 -6.35085003e-49] [ 5.70786556e-31 3.80524371e-30 -2.32119866e-29] [-2.04962179e-61 -2.90149833e-29 2.66367060e-30] [-1.90262185e-31 1.36988774e-29 -2.15947580e-29] [ 7.61048742e-31 -1.92164807e-29 1.17011244e-29] [ 9.48834680e-11 9.48834680e-11 9.48834680e-11] [-9.48834680e-11 -9.48834680e-11 9.48834680e-11] [-9.48834680e-11 9.48834680e-11 -9.48834680e-11] [ 9.48834680e-11 -9.48834680e-11 -9.48834680e-11] [ 9.48834680e-11 9.48834680e-11 -9.48834680e-11] [-9.48834680e-11 -9.48834680e-11 -9.48834680e-11] [ 9.48834680e-11 -9.48834680e-11 9.48834680e-11] [-9.48834680e-11 9.48834680e-11 9.48834680e-11] [ 9.48834680e-11 9.48834680e-11 9.48834680e-11] [-9.48834680e-11 -9.48834680e-11 9.48834680e-11] [-9.48834680e-11 9.48834680e-11 -9.48834680e-11] [ 9.48834680e-11 -9.48834680e-11 -9.48834680e-11] [ 9.48834680e-11 9.48834680e-11 -9.48834680e-11] [-9.48834680e-11 -9.48834680e-11 -9.48834680e-11] [ 9.48834680e-11 -9.48834680e-11 9.48834680e-11] [-9.48834680e-11 9.48834680e-11 9.48834680e-11] [ 9.48834680e-11 9.48834680e-11 9.48834680e-11] [-9.48834680e-11 -9.48834680e-11 9.48834680e-11] [-9.48834680e-11 9.48834680e-11 -9.48834680e-11] [ 9.48834680e-11 -9.48834680e-11 -9.48834680e-11] [ 9.48834680e-11 9.48834680e-11 -9.48834680e-11] [-9.48834680e-11 -9.48834680e-11 -9.48834680e-11] [ 9.48834680e-11 -9.48834680e-11 9.48834680e-11] [-9.48834680e-11 9.48834680e-11 9.48834680e-11] [ 9.48834680e-11 9.48834680e-11 9.48834680e-11] [-9.48834680e-11 -9.48834680e-11 9.48834680e-11] [-9.48834680e-11 9.48834680e-11 -9.48834680e-11] [ 9.48834680e-11 -9.48834680e-11 -9.48834680e-11] [ 9.48834680e-11 9.48834680e-11 -9.48834680e-11] [-9.48834680e-11 -9.48834680e-11 -9.48834680e-11] [ 9.48834680e-11 -9.48834680e-11 9.48834680e-11] [-9.48834680e-11 9.48834680e-11 9.48834680e-11] [-5.43593000e-11 -5.43593000e-11 -5.43593000e-11] [ 5.43593000e-11 5.43593000e-11 -5.43593000e-11] [ 5.43593000e-11 -5.43593000e-11 5.43593000e-11] [-5.43593000e-11 5.43593000e-11 5.43593000e-11] [-5.43593000e-11 -5.43593000e-11 5.43593000e-11] [ 5.43593000e-11 5.43593000e-11 5.43593000e-11] [-5.43593000e-11 5.43593000e-11 -5.43593000e-11] [ 5.43593000e-11 -5.43593000e-11 -5.43593000e-11] [-5.43593000e-11 -5.43593000e-11 -5.43593000e-11] [ 5.43593000e-11 5.43593000e-11 -5.43593000e-11] [ 5.43593000e-11 -5.43593000e-11 5.43593000e-11] [-5.43593000e-11 5.43593000e-11 5.43593000e-11] [-5.43593000e-11 -5.43593000e-11 5.43593000e-11] [ 5.43593000e-11 5.43593000e-11 5.43593000e-11] [-5.43593000e-11 5.43593000e-11 -5.43593000e-11] [ 5.43593000e-11 -5.43593000e-11 -5.43593000e-11] [-5.43593000e-11 -5.43593000e-11 -5.43593000e-11] [ 5.43593000e-11 5.43593000e-11 -5.43593000e-11] [ 5.43593000e-11 -5.43593000e-11 5.43593000e-11] [-5.43593000e-11 5.43593000e-11 5.43593000e-11] [-5.43593000e-11 -5.43593000e-11 5.43593000e-11] [ 5.43593000e-11 5.43593000e-11 5.43593000e-11] [-5.43593000e-11 5.43593000e-11 -5.43593000e-11] [ 5.43593000e-11 -5.43593000e-11 -5.43593000e-11] [-5.43593000e-11 -5.43593000e-11 -5.43593000e-11] [ 5.43593000e-11 5.43593000e-11 -5.43593000e-11] [ 5.43593000e-11 -5.43593000e-11 5.43593000e-11] [-5.43593000e-11 5.43593000e-11 5.43593000e-11] [-5.43593000e-11 -5.43593000e-11 5.43593000e-11] [ 5.43593000e-11 5.43593000e-11 5.43593000e-11] [-5.43593000e-11 5.43593000e-11 -5.43593000e-11] [ 5.43593000e-11 -5.43593000e-11 -5.43593000e-11] [ 7.96236400e-10 -2.37827732e-31 -9.98876474e-31] [-7.96236400e-10 7.13483195e-32 8.02668595e-31] [-7.61048742e-31 7.96236400e-10 1.16153059e-29] [-5.70786556e-31 -7.96236400e-10 -1.12511321e-29] [-3.80524371e-31 1.16866542e-29 7.96236400e-10] [ 7.61048742e-31 -1.19720475e-29 -7.96236400e-10] [ 7.96236400e-10 -3.80524371e-31 -5.70786556e-31] [-7.96236400e-10 1.90262185e-31 5.70786556e-31] [-1.14157311e-30 7.96236400e-10 1.15915231e-29] [ 3.80524371e-31 -7.96236400e-10 -1.17817853e-29] [-3.80524371e-31 1.18769164e-29 7.96236400e-10] [ 3.80524371e-31 -1.21623096e-29 -7.96236400e-10] [ 7.96236400e-10 -5.70786556e-31 -7.61048742e-31] [-7.96236400e-10 -8.70437291e-43 7.61048742e-31] [-5.70786556e-31 7.96236400e-10 1.17817853e-29] [ 4.04307144e-31 -7.96236400e-10 -1.12109987e-29] [-4.51872690e-31 1.11158676e-29 7.96236400e-10] [ 5.47003783e-31 -1.21147441e-29 -7.96236400e-10] [ 7.96236400e-10 -1.90262185e-31 -7.37265969e-31] [-7.96236400e-10 7.61048742e-31 5.75989038e-31] [-7.61048742e-31 7.96236400e-10 1.14488264e-29] [-5.70786556e-31 -7.96236400e-10 -1.17535432e-29] [ 1.42696639e-31 1.19720475e-29 7.96236400e-10] [ 6.89700422e-31 -1.19720475e-29 -7.96236400e-10]] stress = [-2.64875872e-11 -2.64875872e-11 -2.64875872e-11 4.60885040e-31 -1.96197112e-33 2.90628148e-53] energy per atom = -19.570120067105595 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0