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 11:05:42 -2122.656855 37.7817 BFGS: 1 11:05:43 -2187.319252 21.6381 BFGS: 2 11:05:44 -2216.820923 21.4195 BFGS: 3 11:05:45 -2236.554889 11.2652 BFGS: 4 11:05:47 -2242.038712 8.9592 BFGS: 5 11:05:49 -2244.938510 8.6329 BFGS: 6 11:05:50 -2247.010943 8.3410 BFGS: 7 11:05:52 -2248.710256 8.0616 BFGS: 8 11:05:55 -2250.199565 7.7902 BFGS: 9 11:05:56 -2251.552041 7.5238 BFGS: 10 11:05:58 -2252.805213 7.2613 BFGS: 11 11:06:00 -2253.980412 7.0020 BFGS: 12 11:06:02 -2255.090615 6.7455 BFGS: 13 11:06:03 -2256.145260 6.5008 BFGS: 14 11:06:05 -2257.148718 6.2494 BFGS: 15 11:06:08 -2258.105159 6.0001 BFGS: 16 11:06:10 -2259.017377 5.7532 BFGS: 17 11:06:11 -2259.887407 5.5083 BFGS: 18 11:06:13 -2260.716804 5.2657 BFGS: 19 11:06:14 -2261.506788 5.0251 BFGS: 20 11:06:16 -2262.258339 4.7867 BFGS: 21 11:06:17 -2262.972264 4.5503 BFGS: 22 11:06:18 -2263.649250 4.3161 BFGS: 23 11:06:19 -2264.289888 4.0838 BFGS: 24 11:06:20 -2264.894703 3.8536 BFGS: 25 11:06:21 -2265.464168 3.6255 BFGS: 26 11:06:22 -2265.999244 3.4033 BFGS: 27 11:06:23 -2266.499889 3.1790 BFGS: 28 11:06:24 -2266.966400 2.9569 BFGS: 29 11:06:24 -2267.399255 2.7415 BFGS: 30 11:06:25 -2267.799280 2.5231 BFGS: 31 11:06:26 -2268.166203 2.3068 BFGS: 32 11:06:27 -2268.501222 2.1084 BFGS: 33 11:06:29 -2268.805275 1.8957 BFGS: 34 11:06:30 -2269.077160 1.6851 BFGS: 35 11:06:32 -2269.317185 1.4763 BFGS: 36 11:06:34 -2269.526003 1.2718 BFGS: 37 11:06:35 -2269.703541 1.0669 BFGS: 38 11:06:35 -2269.850091 0.8637 BFGS: 39 11:06:37 -2269.965940 0.6624 BFGS: 40 11:06:37 -2270.051365 0.4628 BFGS: 41 11:06:38 -2270.106643 0.2651 BFGS: 42 11:06:39 -2270.132045 0.0693 BFGS: 43 11:06:40 -2270.133927 0.0028 BFGS: 44 11:06:40 -2270.133927 0.0023 BFGS: 45 11:06:41 -2270.133928 0.0012 BFGS: 46 11:06:42 -2270.133928 0.0002 BFGS: 47 11:06:43 -2270.133928 0.0000 BFGS: 48 11:06:44 -2270.133928 0.0000 BFGS: 49 11:06:45 -2270.133928 0.0000 BFGS: 50 11:06:46 -2270.133928 0.0000 BFGS: 51 11:06:47 -2270.133928 0.0000 Minimization converged after 51 steps. Maximum force component: 7.961404583854663e-10 eV/Angstrom Maximum stress component: 2.649817431327658e-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] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 7.48617051e-35 5.00000000e-01] [5.00000000e-01 5.00000000e-01 4.15898362e-35] [0.00000000e+00 2.50000000e-01 2.50000000e-01] [0.00000000e+00 7.50000000e-01 2.50000000e-01] [0.00000000e+00 2.50000000e-01 7.50000000e-01] [1.49903793e-36 7.50000000e-01 7.50000000e-01] [2.50000000e-01 4.88680575e-35 2.50000000e-01] [2.50000000e-01 2.49539017e-35 7.50000000e-01] [7.50000000e-01 7.48617051e-35 2.50000000e-01] [7.50000000e-01 2.49539017e-35 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.91128853e-35] [7.50000000e-01 2.50000000e-01 1.76756804e-35] [2.50000000e-01 7.50000000e-01 0.00000000e+00] [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 4.33032042e-36 1.38350392e-36] [0.00000000e+00 7.04928963e-01 0.00000000e+00] [2.33930024e-36 2.95071037e-01 0.00000000e+00] [0.00000000e+00 0.00000000e+00 7.04928963e-01] [4.52025551e-36 0.00000000e+00 2.95071037e-01] [7.04928963e-01 5.00000000e-01 5.00000000e-01] [2.95071037e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 2.04928963e-01 5.00000000e-01] [3.46131333e-36 7.95071037e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 2.04928963e-01] [4.75462071e-36 5.00000000e-01 7.95071037e-01] [2.04928963e-01 7.90206887e-35 5.00000000e-01] [7.95071037e-01 5.82257706e-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 1.14372049e-35 2.04928963e-01] [5.00000000e-01 1.12292558e-34 7.95071037e-01] [2.04928963e-01 5.00000000e-01 0.00000000e+00] [7.95071037e-01 5.00000000e-01 1.03974590e-35] [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([[11.576926732230012, -5.709689713325908e-32, 1.145673480711307e-31], [-3.4645321993960546e-32, 11.576926732230012, 4.268112376169959e-19], [-1.1457854825772442e-31, 4.2681123761716887e-19, 11.576926732230012]]) 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] [ 4.92954270e-61 -2.28314623e-29 -4.29041228e-29] [ 3.11810799e-61 2.10239715e-29 -3.78621749e-29] [-3.05990476e-61 -1.22719110e-29 3.46277178e-29] [-5.79507708e-61 1.99775295e-29 5.25123632e-29] [-3.63400774e-29 -3.35993252e-48 -9.11355868e-29] [-3.27250959e-29 -1.90262185e-31 1.01980531e-28] [ 4.44161869e-29 1.90262185e-31 -1.20816488e-28] [ 6.37378321e-29 3.72468511e-48 1.01029220e-28] [ 2.43535597e-29 1.94067429e-29 -4.75655464e-32] [ 2.66367060e-30 7.80074960e-30 2.87593389e-49] [ 8.37153616e-30 -8.56179835e-30 -3.15651281e-49] [-2.86106761e-29 -2.24152637e-29 4.75655464e-32] [-3.34861446e-29 -1.13634461e-48 -3.08224740e-29] [-4.26187295e-29 3.04077400e-48 8.24786574e-29] [ 5.30831497e-29 -2.20254449e-48 -5.97423262e-29] [ 4.29992539e-29 1.30469196e-48 3.53887665e-29] [-2.09288404e-29 -2.30217244e-29 -8.48751221e-49] [ 1.90262185e-29 -6.46891431e-30 -2.38492079e-49] [-1.71235967e-30 3.80524371e-30 1.40289458e-49] [ 2.87295900e-29 2.62561816e-29 9.67997260e-49] [-5.05983065e-61 2.43535597e-29 4.37603027e-29] [-9.51310927e-32 -2.09288404e-29 4.37603027e-29] [ 9.51310927e-32 4.14771564e-29 -3.72913883e-29] [ 4.37155122e-61 -2.87652642e-29 -3.54720062e-29] [ 9.48326626e-11 9.48326626e-11 9.48326626e-11] [-9.48326626e-11 -9.48326626e-11 9.48326626e-11] [-9.48326626e-11 9.48326626e-11 -9.48326626e-11] [ 9.48326626e-11 -9.48326626e-11 -9.48326626e-11] [ 9.48326626e-11 9.48326626e-11 -9.48326626e-11] [-9.48326626e-11 -9.48326626e-11 -9.48326626e-11] [ 9.48326626e-11 -9.48326626e-11 9.48326626e-11] [-9.48326626e-11 9.48326626e-11 9.48326626e-11] [ 9.48326626e-11 9.48326626e-11 9.48326626e-11] [-9.48326626e-11 -9.48326626e-11 9.48326626e-11] [-9.48326626e-11 9.48326626e-11 -9.48326626e-11] [ 9.48326626e-11 -9.48326626e-11 -9.48326626e-11] [ 9.48326626e-11 9.48326626e-11 -9.48326626e-11] [-9.48326626e-11 -9.48326626e-11 -9.48326626e-11] [ 9.48326626e-11 -9.48326626e-11 9.48326626e-11] [-9.48326626e-11 9.48326626e-11 9.48326626e-11] [ 9.48326626e-11 9.48326626e-11 9.48326626e-11] [-9.48326626e-11 -9.48326626e-11 9.48326626e-11] [-9.48326626e-11 9.48326626e-11 -9.48326626e-11] [ 9.48326626e-11 -9.48326626e-11 -9.48326626e-11] [ 9.48326626e-11 9.48326626e-11 -9.48326626e-11] [-9.48326626e-11 -9.48326626e-11 -9.48326626e-11] [ 9.48326626e-11 -9.48326626e-11 9.48326626e-11] [-9.48326626e-11 9.48326626e-11 9.48326626e-11] [ 9.48326626e-11 9.48326626e-11 9.48326626e-11] [-9.48326626e-11 -9.48326626e-11 9.48326626e-11] [-9.48326626e-11 9.48326626e-11 -9.48326626e-11] [ 9.48326626e-11 -9.48326626e-11 -9.48326626e-11] [ 9.48326626e-11 9.48326626e-11 -9.48326626e-11] [-9.48326626e-11 -9.48326626e-11 -9.48326626e-11] [ 9.48326626e-11 -9.48326626e-11 9.48326626e-11] [-9.48326626e-11 9.48326626e-11 9.48326626e-11] [-5.42858585e-11 -5.42858585e-11 -5.42858585e-11] [ 5.42858585e-11 5.42858585e-11 -5.42858585e-11] [ 5.42858585e-11 -5.42858585e-11 5.42858585e-11] [-5.42858585e-11 5.42858585e-11 5.42858585e-11] [-5.42858585e-11 -5.42858585e-11 5.42858585e-11] [ 5.42858585e-11 5.42858585e-11 5.42858585e-11] [-5.42858585e-11 5.42858585e-11 -5.42858585e-11] [ 5.42858585e-11 -5.42858585e-11 -5.42858585e-11] [-5.42858585e-11 -5.42858585e-11 -5.42858585e-11] [ 5.42858585e-11 5.42858585e-11 -5.42858585e-11] [ 5.42858585e-11 -5.42858585e-11 5.42858585e-11] [-5.42858585e-11 5.42858585e-11 5.42858585e-11] [-5.42858585e-11 -5.42858585e-11 5.42858585e-11] [ 5.42858585e-11 5.42858585e-11 5.42858585e-11] [-5.42858585e-11 5.42858585e-11 -5.42858585e-11] [ 5.42858585e-11 -5.42858585e-11 -5.42858585e-11] [-5.42858585e-11 -5.42858585e-11 -5.42858585e-11] [ 5.42858585e-11 5.42858585e-11 -5.42858585e-11] [ 5.42858585e-11 -5.42858585e-11 5.42858585e-11] [-5.42858585e-11 5.42858585e-11 5.42858585e-11] [-5.42858585e-11 -5.42858585e-11 5.42858585e-11] [ 5.42858585e-11 5.42858585e-11 5.42858585e-11] [-5.42858585e-11 5.42858585e-11 -5.42858585e-11] [ 5.42858585e-11 -5.42858585e-11 -5.42858585e-11] [-5.42858585e-11 -5.42858585e-11 -5.42858585e-11] [ 5.42858585e-11 5.42858585e-11 -5.42858585e-11] [ 5.42858585e-11 -5.42858585e-11 5.42858585e-11] [-5.42858585e-11 5.42858585e-11 5.42858585e-11] [-5.42858585e-11 -5.42858585e-11 5.42858585e-11] [ 5.42858585e-11 5.42858585e-11 5.42858585e-11] [-5.42858585e-11 5.42858585e-11 -5.42858585e-11] [ 5.42858585e-11 -5.42858585e-11 -5.42858585e-11] [ 7.96140458e-10 -3.80524371e-31 1.90262185e-31] [-7.96140458e-10 3.80524371e-31 -7.87874908e-42] [-1.90262185e-31 7.96140458e-10 2.89711077e-29] [-4.75655464e-31 -7.96140458e-10 -2.89711077e-29] [ 5.70786556e-31 2.85905834e-29 7.96140458e-10] [ 5.70786556e-31 -2.97321565e-29 -7.96140458e-10] [ 7.96140458e-10 4.28089917e-31 2.37827732e-31] [-7.96140458e-10 8.08614288e-31 1.42696639e-31] [ 1.90262185e-31 7.96140458e-10 2.91138044e-29] [-1.90262185e-31 -7.96140458e-10 -2.87332800e-29] [ 5.70786556e-31 2.96013512e-29 7.96140458e-10] [ 7.61048742e-31 -2.95998648e-29 -7.96140458e-10] [ 7.96140458e-10 3.80524371e-31 2.37827732e-31] [-7.96140458e-10 7.61048742e-31 1.18913866e-31] [-2.38254445e-42 7.96140458e-10 2.88759766e-29] [-3.80524371e-31 -7.96140458e-10 -2.90900216e-29] [-3.80524371e-31 2.91613699e-29 7.96140458e-10] [ 3.80524371e-31 -3.01126808e-29 -7.96140458e-10] [ 7.96140458e-10 -1.07022479e-31 1.90262185e-31] [-7.96140458e-10 6.65917649e-31 -7.87874907e-42] [ 1.90262185e-31 7.96140458e-10 2.89711077e-29] [ 2.38254445e-42 -7.96140458e-10 -2.85905834e-29] [ 3.80524371e-31 2.88403025e-29 7.96140458e-10] [ 3.80524371e-31 -2.99967398e-29 -7.96140458e-10]] stress = [-2.64981743e-11 -2.64981743e-11 -2.64981743e-11 8.33225789e-31 -9.80985558e-34 5.83517033e-54] energy per atom = -19.57012006710561 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0