element(s): ['Ni', 'Ti'] AFLOW prototype label: AB2_cF96_227_e_cf Parameter names: ['a', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.5044', '0.20727689', '0.8081015'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ni', 'Ti', 'Ti'] representative atom coordinates = [[0.33227689 0.33227689 0.33227689] [0.125 0.125 0.125 ] [0.3168985 0. 0. ]] spacegroup = 227 cell = [[11.5044, 0, 0], [0, 11.5044, 0], [0, 0, 11.5044]] ========================================= Step Time Energy fmax BFGS: 0 11:50:22 -917.766080 18.125749 BFGS: 1 11:50:22 -933.333975 17.183872 BFGS: 2 11:50:22 -939.737999 16.674309 BFGS: 3 11:50:22 -944.132468 16.293385 BFGS: 4 11:50:22 -947.712064 15.950525 BFGS: 5 11:50:22 -950.868272 15.631351 BFGS: 6 11:50:22 -953.761252 15.325689 BFGS: 7 11:50:22 -956.471996 15.029821 BFGS: 8 11:50:23 -959.046318 14.741261 BFGS: 9 11:50:23 -961.513267 14.465471 BFGS: 10 11:50:23 -963.889953 14.187732 BFGS: 11 11:50:23 -966.190382 13.914379 BFGS: 12 11:50:23 -968.423606 13.644859 BFGS: 13 11:50:23 -970.596288 13.378871 BFGS: 14 11:50:23 -972.713438 13.116162 BFGS: 15 11:50:23 -974.778896 12.856547 BFGS: 16 11:50:24 -976.795659 12.599878 BFGS: 17 11:50:24 -978.766107 12.346041 BFGS: 18 11:50:24 -980.692154 12.094941 BFGS: 19 11:50:24 -982.575369 11.846500 BFGS: 20 11:50:25 -984.417051 11.600655 BFGS: 21 11:50:25 -986.218297 11.357351 BFGS: 22 11:50:26 -987.980045 11.116540 BFGS: 23 11:50:26 -989.703109 10.878181 BFGS: 24 11:50:26 -991.388204 10.642238 BFGS: 25 11:50:27 -993.035972 10.408676 BFGS: 26 11:50:27 -994.646989 10.177466 BFGS: 27 11:50:28 -996.221786 9.948580 BFGS: 28 11:50:28 -997.760852 9.721990 BFGS: 29 11:50:28 -999.264646 9.497673 BFGS: 30 11:50:29 -1000.733599 9.275605 BFGS: 31 11:50:29 -1002.168122 9.055763 BFGS: 32 11:50:30 -1003.568609 8.838126 BFGS: 33 11:50:30 -1004.935436 8.622672 BFGS: 34 11:50:31 -1006.268971 8.409381 BFGS: 35 11:50:31 -1007.569567 8.198234 BFGS: 36 11:50:32 -1008.837572 7.989210 BFGS: 37 11:50:32 -1010.073324 7.782291 BFGS: 38 11:50:32 -1011.277153 7.577458 BFGS: 39 11:50:32 -1012.449982 7.383713 BFGS: 40 11:50:33 -1013.592406 7.183162 BFGS: 41 11:50:33 -1014.703862 6.984456 BFGS: 42 11:50:33 -1015.784659 6.787753 BFGS: 43 11:50:33 -1016.836160 6.601255 BFGS: 44 11:50:33 -1017.857586 6.408659 BFGS: 45 11:50:33 -1018.849743 6.220863 BFGS: 46 11:50:34 -1019.812558 6.031950 BFGS: 47 11:50:34 -1020.746223 5.845017 BFGS: 48 11:50:34 -1021.651028 5.660001 BFGS: 49 11:50:35 -1022.527255 5.476883 BFGS: 50 11:50:35 -1023.375185 5.295646 BFGS: 51 11:50:35 -1024.195501 5.120212 BFGS: 52 11:50:35 -1024.988388 4.942620 BFGS: 53 11:50:35 -1025.753785 4.766904 BFGS: 54 11:50:36 -1026.491967 4.593015 BFGS: 55 11:50:36 -1027.203205 4.420930 BFGS: 56 11:50:37 -1027.887765 4.250634 BFGS: 57 11:50:37 -1028.545914 4.082112 BFGS: 58 11:50:37 -1029.177914 3.915348 BFGS: 59 11:50:38 -1029.784023 3.750329 BFGS: 60 11:50:38 -1030.364770 3.592960 BFGS: 61 11:50:38 -1030.920851 3.431308 BFGS: 62 11:50:39 -1031.451794 3.271401 BFGS: 63 11:50:39 -1031.957852 3.113191 BFGS: 64 11:50:40 -1032.439274 2.956658 BFGS: 65 11:50:40 -1032.896306 2.801786 BFGS: 66 11:50:40 -1033.329190 2.648561 BFGS: 67 11:50:41 -1033.738178 2.502876 BFGS: 68 11:50:41 -1034.124570 2.352787 BFGS: 69 11:50:41 -1034.487503 2.204376 BFGS: 70 11:50:42 -1034.827215 2.057581 BFGS: 71 11:50:42 -1035.143940 1.912376 BFGS: 72 11:50:43 -1035.437908 1.768745 BFGS: 73 11:50:43 -1035.709346 1.626674 BFGS: 74 11:50:44 -1035.958479 1.486150 BFGS: 75 11:50:44 -1036.185691 1.351595 BFGS: 76 11:50:45 -1036.391496 1.214121 BFGS: 77 11:50:45 -1036.575660 1.078158 BFGS: 78 11:50:46 -1036.738395 0.943697 BFGS: 79 11:50:46 -1036.879909 0.810731 BFGS: 80 11:50:46 -1037.000406 0.679252 BFGS: 81 11:50:46 -1037.100094 0.549901 BFGS: 82 11:50:47 -1037.179292 0.421342 BFGS: 83 11:50:47 -1037.238042 0.294280 BFGS: 84 11:50:47 -1037.276515 0.168714 BFGS: 85 11:50:48 -1037.295148 0.047594 BFGS: 86 11:50:48 -1037.297064 0.016222 BFGS: 87 11:50:49 -1037.297096 0.014652 BFGS: 88 11:50:50 -1037.297223 0.000658 BFGS: 89 11:50:50 -1037.297224 0.000279 BFGS: 90 11:50:50 -1037.297224 0.000000 BFGS: 91 11:50:51 -1037.297224 0.000000 Minimization converged after 91 steps. Maximum force component: 7.488456863903571e-10 eV/Angstrom Maximum stress component: 5.40899792435372e-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', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[3.37983387e-01 3.37983387e-01 3.37983387e-01] [6.62016613e-01 1.62016613e-01 8.37983387e-01] [1.62016613e-01 8.37983387e-01 6.62016613e-01] [8.37983387e-01 6.62016613e-01 1.62016613e-01] [8.79833867e-02 5.87983387e-01 4.12016613e-01] [9.12016613e-01 9.12016613e-01 9.12016613e-01] [5.87983387e-01 4.12016613e-01 8.79833867e-02] [4.12016613e-01 8.79833867e-02 5.87983387e-01] [5.87983387e-01 8.79833867e-02 4.12016613e-01] [8.79833867e-02 4.12016613e-01 5.87983387e-01] [4.12016613e-01 5.87983387e-01 8.79833867e-02] [1.62016613e-01 6.62016613e-01 8.37983387e-01] [6.62016613e-01 8.37983387e-01 1.62016613e-01] [8.37983387e-01 1.62016613e-01 6.62016613e-01] [3.37983387e-01 8.37983387e-01 8.37983387e-01] [6.62016613e-01 6.62016613e-01 3.37983387e-01] [1.62016613e-01 3.37983387e-01 1.62016613e-01] [8.79833867e-02 8.79833867e-02 9.12016613e-01] [9.12016613e-01 4.12016613e-01 4.12016613e-01] [5.87983387e-01 9.12016613e-01 5.87983387e-01] [5.87983387e-01 5.87983387e-01 9.12016613e-01] [8.79833867e-02 9.12016613e-01 8.79833867e-02] [1.62016613e-01 1.62016613e-01 3.37983387e-01] [6.62016613e-01 3.37983387e-01 6.62016613e-01] [8.37983387e-01 3.37983387e-01 8.37983387e-01] [3.37983387e-01 6.62016613e-01 6.62016613e-01] [4.12016613e-01 9.12016613e-01 4.12016613e-01] [9.12016613e-01 8.79833867e-02 8.79833867e-02] [9.12016613e-01 5.87983387e-01 5.87983387e-01] [3.37983387e-01 1.62016613e-01 1.62016613e-01] [8.37983387e-01 8.37983387e-01 3.37983387e-01] [4.12016613e-01 4.12016613e-01 9.12016613e-01] [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] [3.10989722e-01 2.31610102e-16 2.31610102e-16] [6.89010278e-01 5.00000000e-01 5.00000000e-01] [1.89010278e-01 5.00000000e-01 2.31610102e-16] [8.10989722e-01 2.31610102e-16 5.00000000e-01] [7.72033674e-17 3.10989722e-01 2.31610102e-16] [5.00000000e-01 6.89010278e-01 5.00000000e-01] [7.72033674e-17 1.89010278e-01 5.00000000e-01] [5.00000000e-01 8.10989722e-01 2.31610102e-16] [7.72033674e-17 2.31610102e-16 3.10989722e-01] [5.00000000e-01 5.00000000e-01 6.89010278e-01] [5.00000000e-01 2.31610102e-16 1.89010278e-01] [7.72033674e-17 5.00000000e-01 8.10989722e-01] [7.50000000e-01 5.60989722e-01 7.50000000e-01] [2.50000000e-01 9.39010278e-01 2.50000000e-01] [2.50000000e-01 4.39010278e-01 7.50000000e-01] [7.50000000e-01 6.09897222e-02 2.50000000e-01] [6.09897222e-02 2.50000000e-01 7.50000000e-01] [4.39010278e-01 7.50000000e-01 2.50000000e-01] [9.39010278e-01 2.50000000e-01 2.50000000e-01] [5.60989722e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 4.39010278e-01] [2.50000000e-01 7.50000000e-01 6.09897222e-02] [7.50000000e-01 7.50000000e-01 5.60989722e-01] [2.50000000e-01 2.50000000e-01 9.39010278e-01] [6.09897222e-02 7.50000000e-01 2.50000000e-01] [4.39010278e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 6.09897222e-02 7.50000000e-01] [7.50000000e-01 4.39010278e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 6.09897222e-02] [2.50000000e-01 7.50000000e-01 4.39010278e-01] [7.72033674e-17 8.10989722e-01 5.00000000e-01] [5.00000000e-01 1.89010278e-01 2.31610102e-16] [1.89010278e-01 2.31610102e-16 5.00000000e-01] [8.10989722e-01 5.00000000e-01 2.31610102e-16] [5.00000000e-01 2.31610102e-16 8.10989722e-01] [7.72033674e-17 5.00000000e-01 1.89010278e-01] [3.10989722e-01 5.00000000e-01 5.00000000e-01] [6.89010278e-01 2.31610102e-16 2.31610102e-16] [7.72033674e-17 6.89010278e-01 2.31610102e-16] [5.00000000e-01 3.10989722e-01 5.00000000e-01] [9.39010278e-01 7.50000000e-01 7.50000000e-01] [5.60989722e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 9.39010278e-01] [2.50000000e-01 2.50000000e-01 5.60989722e-01] [2.50000000e-01 5.60989722e-01 2.50000000e-01] [7.50000000e-01 9.39010278e-01 7.50000000e-01] [5.00000000e-01 5.00000000e-01 3.10989722e-01] [7.72033674e-17 2.31610102e-16 6.89010278e-01]] cellpar = Cell([[12.016082086031084, 9.871302053046787e-33, 5.076510828622813e-32], [-2.1189803907501884e-32, 12.016082086031084, -9.293673684624302e-18], [-3.59217960574415e-32, -9.293673684624228e-18, 12.016082086031084]]) forces = [[-6.18929577e-10 -6.18929577e-10 -6.18929577e-10] [ 6.18929577e-10 6.18929577e-10 -6.18929577e-10] [ 6.18929577e-10 -6.18929577e-10 6.18929577e-10] [-6.18929577e-10 6.18929577e-10 6.18929577e-10] [-6.18929577e-10 -6.18929577e-10 6.18929577e-10] [ 6.18929577e-10 6.18929577e-10 6.18929577e-10] [-6.18929577e-10 6.18929577e-10 -6.18929577e-10] [ 6.18929577e-10 -6.18929577e-10 -6.18929577e-10] [-6.18929577e-10 -6.18929577e-10 6.18929577e-10] [-6.18929577e-10 6.18929577e-10 -6.18929577e-10] [ 6.18929577e-10 -6.18929577e-10 -6.18929577e-10] [ 6.18929577e-10 6.18929577e-10 -6.18929577e-10] [ 6.18929577e-10 -6.18929577e-10 6.18929577e-10] [-6.18929577e-10 6.18929577e-10 6.18929577e-10] [-6.18929577e-10 -6.18929577e-10 -6.18929577e-10] [ 6.18929577e-10 6.18929577e-10 -6.18929577e-10] [ 6.18929577e-10 -6.18929577e-10 6.18929577e-10] [-6.18929577e-10 -6.18929577e-10 6.18929577e-10] [ 6.18929577e-10 6.18929577e-10 6.18929577e-10] [-6.18929577e-10 6.18929577e-10 -6.18929577e-10] [-6.18929577e-10 -6.18929577e-10 6.18929577e-10] [-6.18929577e-10 6.18929577e-10 -6.18929577e-10] [ 6.18929577e-10 6.18929577e-10 -6.18929577e-10] [ 6.18929577e-10 -6.18929577e-10 6.18929577e-10] [-6.18929577e-10 -6.18929577e-10 -6.18929577e-10] [-6.18929577e-10 6.18929577e-10 6.18929577e-10] [ 6.18929577e-10 6.18929577e-10 6.18929577e-10] [ 6.18929577e-10 -6.18929577e-10 -6.18929577e-10] [ 6.18929577e-10 -6.18929577e-10 -6.18929577e-10] [-6.18929577e-10 6.18929577e-10 6.18929577e-10] [-6.18929577e-10 -6.18929577e-10 -6.18929577e-10] [ 6.18929577e-10 6.18929577e-10 6.18929577e-10] [-1.57983623e-30 3.35715199e-30 -2.59654311e-48] [-4.54202917e-30 -1.57983623e-30 -3.94959058e-30] [ 2.96219293e-30 3.94959058e-31 -3.05475660e-49] [ 9.87397645e-31 -1.97479529e-30 7.89918116e-31] [-5.92438587e-31 -2.36975435e-30 1.83285396e-48] [ 3.94959058e-31 -6.87320235e-49 8.88657880e-31] [-1.18487717e-30 -1.57983623e-30 -1.97479529e-31] [-1.18487717e-30 -3.94959058e-31 3.05475660e-49] [ 3.94959058e-31 -3.15967246e-30 -2.36975435e-30] [ 1.97479529e-30 1.48109647e-30 -3.85085082e-30] [-2.36975435e-30 -1.57983623e-30 -2.36975435e-30] [ 1.57983623e-30 2.56723388e-30 3.94959058e-30] [-2.56723388e-30 3.45589176e-30 -2.67291202e-48] [-1.97479529e-30 1.97479529e-30 2.76471341e-30] [-1.18487717e-30 7.89918116e-31 -2.36975435e-30] [ 1.97479529e-30 2.17227482e-30 7.89918116e-31] [ 7.48845686e-10 3.82616587e-30 -2.61660376e-30] [-7.48845686e-10 -3.75211105e-30 -2.96219293e-30] [-7.48845686e-10 1.57983623e-30 -8.29414022e-30] [ 7.48845686e-10 2.27101458e-30 -4.59139905e-30] [-3.94959058e-31 7.48845686e-10 -5.71581451e-28] [-6.66493410e-31 -7.48845686e-10 5.77209618e-28] [-3.94959058e-31 -7.48845686e-10 5.86787375e-28] [ 3.35715199e-30 7.48845686e-10 -5.80764249e-28] [ 4.93698822e-31 -5.77357727e-28 7.48845686e-10] [-2.17227482e-30 5.81356688e-28 -7.48845686e-10] [-5.92438587e-31 5.83331483e-28 -7.48845686e-10] [ 2.96219293e-31 -5.81233263e-28 7.48845686e-10] [ 2.36975435e-30 7.48845686e-10 -5.75037343e-28] [ 3.45589176e-30 -7.48845686e-10 5.76024741e-28] [ 2.96219293e-30 -7.48845686e-10 5.75234822e-28] [-3.85085082e-30 7.48845686e-10 -5.78789454e-28] [ 7.48845686e-10 -2.96219293e-30 5.92438587e-31] [-7.48845686e-10 -9.87397645e-31 7.89918116e-31] [-7.48845686e-10 -1.48109647e-30 3.35715199e-30] [ 7.48845686e-10 4.73950870e-30 -5.92438587e-31] [-6.31934493e-30 5.82344085e-28 -7.48845686e-10] [-7.89918116e-31 -5.78197015e-28 7.48845686e-10] [ 2.17227482e-30 -5.75432302e-28 7.48845686e-10] [-2.96219293e-30 5.80369290e-28 -7.48845686e-10] [ 7.48845686e-10 -2.46849411e-30 3.15967246e-30] [-7.48845686e-10 -3.15967246e-30 6.31934493e-30] [-7.40548234e-31 7.48845686e-10 -5.77876111e-28] [-2.76471341e-30 -7.48845686e-10 5.78394495e-28] [ 2.36975435e-30 -5.81159208e-28 7.48845686e-10] [-2.74002846e-30 5.80369290e-28 -7.48845686e-10] [-2.17227482e-30 7.48845686e-10 -5.77802056e-28] [ 1.50578141e-30 -7.48845686e-10 5.83849867e-28] [-7.48845686e-10 2.17227482e-30 -1.97479529e-30] [ 7.48845686e-10 -1.13550729e-30 1.55515129e-30] [ 2.22164470e-30 -5.76654207e-28 7.48845686e-10] [ 1.97479529e-30 5.78197015e-28 -7.48845686e-10] [ 7.48845686e-10 -2.91282305e-30 5.77010499e-31] [-7.48845686e-10 -5.92438587e-31 6.12186540e-30] [-6.97966710e-30 -7.48845686e-10 5.75926001e-28] [-4.64076893e-30 7.48845686e-10 -5.83528963e-28] [-7.48845686e-10 -1.30830188e-30 -1.61069241e-30] [ 7.48845686e-10 1.57983623e-30 -2.76471341e-30] [-5.13446775e-30 5.79184413e-28 -7.48845686e-10] [ 4.83824846e-30 -5.82936524e-28 7.48845686e-10] [ 5.52942681e-30 7.48845686e-10 -5.81949126e-28] [-2.56723388e-30 -7.48845686e-10 5.83134004e-28] [-2.21547347e-30 -5.79320180e-28 7.48845686e-10] [-3.94959058e-31 5.82541565e-28 -7.48845686e-10]] stress = [ 5.40899792e-11 5.40899792e-11 5.40899792e-11 -1.08097033e-26 -1.36588668e-33 -4.08020528e-50] energy per atom = -10.805179412150734 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0