element(s): ['Cu', '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: ['11.7212', '0.790376', '0.44155649'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cu', 'Ti', 'Ti'] representative atom coordinates = [[0.915376 0.915376 0.915376 ] [0.125 0.125 0.125 ] [0.68344351 0. 0. ]] spacegroup = 227 cell = [[11.7212, 0, 0], [0, 11.7212, 0], [0, 0, 11.7212]] ========================================= Step Time Energy fmax BFGS: 0 17:19:54 -919.580541 17.4024 BFGS: 1 17:19:54 -929.569677 16.7420 BFGS: 2 17:19:54 -933.914254 16.3707 BFGS: 3 17:19:54 -937.275241 16.0462 BFGS: 4 17:19:55 -940.232618 15.7415 BFGS: 5 17:19:55 -942.964039 15.4545 BFGS: 6 17:19:55 -945.546585 15.1706 BFGS: 7 17:19:55 -948.019063 14.8897 BFGS: 8 17:19:56 -950.404036 14.6157 BFGS: 9 17:19:56 -952.716264 14.3434 BFGS: 10 17:19:56 -954.964980 14.0745 BFGS: 11 17:19:56 -957.156919 13.8089 BFGS: 12 17:19:56 -959.296840 13.5463 BFGS: 13 17:19:57 -961.388265 13.2866 BFGS: 14 17:19:57 -963.433829 13.0297 BFGS: 15 17:19:57 -965.435564 12.7755 BFGS: 16 17:19:57 -967.395062 12.5238 BFGS: 17 17:19:57 -969.313602 12.2747 BFGS: 18 17:19:57 -971.192231 12.0281 BFGS: 19 17:19:57 -973.031825 11.7840 BFGS: 20 17:19:57 -974.833133 11.5423 BFGS: 21 17:19:58 -976.597643 11.3109 BFGS: 22 17:19:58 -978.324885 11.0740 BFGS: 23 17:19:58 -980.015707 10.8395 BFGS: 24 17:19:58 -981.670579 10.6072 BFGS: 25 17:19:58 -983.289919 10.3772 BFGS: 26 17:19:58 -984.874133 10.1496 BFGS: 27 17:19:58 -986.423607 9.9241 BFGS: 28 17:19:58 -987.938714 9.7009 BFGS: 29 17:19:59 -989.419815 9.4799 BFGS: 30 17:19:59 -990.867264 9.2611 BFGS: 31 17:19:59 -992.281403 9.0445 BFGS: 32 17:19:59 -993.662572 8.8301 BFGS: 33 17:20:00 -995.011101 8.6177 BFGS: 34 17:20:00 -996.327317 8.4075 BFGS: 35 17:20:00 -997.611543 8.1994 BFGS: 36 17:20:00 -998.864095 7.9934 BFGS: 37 17:20:00 -1000.085288 7.7894 BFGS: 38 17:20:01 -1001.275431 7.5875 BFGS: 39 17:20:01 -1002.435510 7.3922 BFGS: 40 17:20:01 -1003.565010 7.1943 BFGS: 41 17:20:01 -1004.664396 6.9984 BFGS: 42 17:20:01 -1005.733962 6.8045 BFGS: 43 17:20:01 -1006.773999 6.6126 BFGS: 44 17:20:01 -1007.784794 6.4226 BFGS: 45 17:20:01 -1008.766634 6.2345 BFGS: 46 17:20:02 -1009.719803 6.0484 BFGS: 47 17:20:02 -1010.644583 5.8641 BFGS: 48 17:20:02 -1011.541254 5.6817 BFGS: 49 17:20:02 -1012.410093 5.5012 BFGS: 50 17:20:02 -1013.251375 5.3226 BFGS: 51 17:20:02 -1014.065373 5.1458 BFGS: 52 17:20:02 -1014.852357 4.9708 BFGS: 53 17:20:03 -1015.612595 4.7976 BFGS: 54 17:20:03 -1016.346354 4.6262 BFGS: 55 17:20:03 -1017.053897 4.4566 BFGS: 56 17:20:04 -1017.735485 4.2888 BFGS: 57 17:20:04 -1018.391377 4.1227 BFGS: 58 17:20:04 -1019.021830 3.9584 BFGS: 59 17:20:05 -1019.627299 3.8016 BFGS: 60 17:20:05 -1020.208572 3.6408 BFGS: 61 17:20:06 -1020.765148 3.4816 BFGS: 62 17:20:06 -1021.297639 3.3270 BFGS: 63 17:20:06 -1021.806178 3.1732 BFGS: 64 17:20:06 -1022.290752 3.0188 BFGS: 65 17:20:07 -1022.751768 2.8673 BFGS: 66 17:20:07 -1023.189256 2.7162 BFGS: 67 17:20:07 -1023.603547 2.5668 BFGS: 68 17:20:08 -1023.994867 2.4190 BFGS: 69 17:20:09 -1024.363444 2.2728 BFGS: 70 17:20:09 -1024.709505 2.1282 BFGS: 71 17:20:09 -1025.033679 1.9897 BFGS: 72 17:20:10 -1025.335855 1.8481 BFGS: 73 17:20:10 -1025.616206 1.7081 BFGS: 74 17:20:11 -1025.874945 1.5697 BFGS: 75 17:20:11 -1026.112287 1.4328 BFGS: 76 17:20:12 -1026.328720 1.3019 BFGS: 77 17:20:12 -1026.524633 1.1782 BFGS: 78 17:20:12 -1026.701091 1.0456 BFGS: 79 17:20:13 -1026.857006 0.9146 BFGS: 80 17:20:13 -1026.992575 0.7852 BFGS: 81 17:20:14 -1027.107994 0.6573 BFGS: 82 17:20:14 -1027.203454 0.5308 BFGS: 83 17:20:14 -1027.279141 0.4059 BFGS: 84 17:20:15 -1027.335293 0.2882 BFGS: 85 17:20:15 -1027.372887 0.1660 BFGS: 86 17:20:15 -1027.391193 0.0455 BFGS: 87 17:20:15 -1027.393204 0.0206 BFGS: 88 17:20:16 -1027.393271 0.0183 BFGS: 89 17:20:16 -1027.393516 0.0028 BFGS: 90 17:20:16 -1027.393522 0.0006 BFGS: 91 17:20:16 -1027.393522 0.0001 BFGS: 92 17:20:16 -1027.393522 0.0000 BFGS: 93 17:20:16 -1027.393522 0.0000 BFGS: 94 17:20:16 -1027.393522 0.0000 BFGS: 95 17:20:16 -1027.393522 0.0000 Minimization converged after 95 steps. Maximum force component: 9.903045505426718e-10 eV/Angstrom Maximum stress component: 3.287985545315398e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', '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 = [[9.12191203e-01 9.12191203e-01 9.12191203e-01] [8.78087969e-02 5.87808797e-01 4.12191203e-01] [5.87808797e-01 4.12191203e-01 8.78087969e-02] [4.12191203e-01 8.78087969e-02 5.87808797e-01] [6.62191203e-01 1.62191203e-01 8.37808797e-01] [3.37808797e-01 3.37808797e-01 3.37808797e-01] [1.62191203e-01 8.37808797e-01 6.62191203e-01] [8.37808797e-01 6.62191203e-01 1.62191203e-01] [1.62191203e-01 6.62191203e-01 8.37808797e-01] [6.62191203e-01 8.37808797e-01 1.62191203e-01] [8.37808797e-01 1.62191203e-01 6.62191203e-01] [5.87808797e-01 8.78087969e-02 4.12191203e-01] [8.78087969e-02 4.12191203e-01 5.87808797e-01] [4.12191203e-01 5.87808797e-01 8.78087969e-02] [9.12191203e-01 4.12191203e-01 4.12191203e-01] [8.78087969e-02 8.78087969e-02 9.12191203e-01] [5.87808797e-01 9.12191203e-01 5.87808797e-01] [6.62191203e-01 6.62191203e-01 3.37808797e-01] [3.37808797e-01 8.37808797e-01 8.37808797e-01] [1.62191203e-01 3.37808797e-01 1.62191203e-01] [1.62191203e-01 1.62191203e-01 3.37808797e-01] [6.62191203e-01 3.37808797e-01 6.62191203e-01] [5.87808797e-01 5.87808797e-01 9.12191203e-01] [8.78087969e-02 9.12191203e-01 8.78087969e-02] [4.12191203e-01 9.12191203e-01 4.12191203e-01] [9.12191203e-01 8.78087969e-02 8.78087969e-02] [8.37808797e-01 3.37808797e-01 8.37808797e-01] [3.37808797e-01 6.62191203e-01 6.62191203e-01] [3.37808797e-01 1.62191203e-01 1.62191203e-01] [9.12191203e-01 5.87808797e-01 5.87808797e-01] [4.12191203e-01 4.12191203e-01 9.12191203e-01] [8.37808797e-01 8.37808797e-01 3.37808797e-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] [6.90334312e-01 2.27326149e-16 3.03101532e-16] [3.09665688e-01 5.00000000e-01 5.00000000e-01] [8.09665688e-01 5.00000000e-01 3.03101532e-16] [1.90334312e-01 2.27326149e-16 5.00000000e-01] [1.51550766e-16 6.90334312e-01 3.03101532e-16] [5.00000000e-01 3.09665688e-01 5.00000000e-01] [1.51550766e-16 8.09665688e-01 5.00000000e-01] [5.00000000e-01 1.90334312e-01 3.03101532e-16] [2.27326149e-16 2.27326149e-16 6.90334312e-01] [5.00000000e-01 5.00000000e-01 3.09665688e-01] [5.00000000e-01 2.27326149e-16 8.09665688e-01] [2.27326149e-16 5.00000000e-01 1.90334312e-01] [7.50000000e-01 9.40334312e-01 7.50000000e-01] [2.50000000e-01 5.59665688e-01 2.50000000e-01] [2.50000000e-01 5.96656882e-02 7.50000000e-01] [7.50000000e-01 4.40334312e-01 2.50000000e-01] [4.40334312e-01 2.50000000e-01 7.50000000e-01] [5.96656882e-02 7.50000000e-01 2.50000000e-01] [5.59665688e-01 2.50000000e-01 2.50000000e-01] [9.40334312e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 5.96656882e-02] [2.50000000e-01 7.50000000e-01 4.40334312e-01] [7.50000000e-01 7.50000000e-01 9.40334312e-01] [2.50000000e-01 2.50000000e-01 5.59665688e-01] [4.40334312e-01 7.50000000e-01 2.50000000e-01] [5.96656882e-02 2.50000000e-01 7.50000000e-01] [2.50000000e-01 4.40334312e-01 7.50000000e-01] [7.50000000e-01 5.96656882e-02 2.50000000e-01] [7.50000000e-01 2.50000000e-01 4.40334312e-01] [2.50000000e-01 7.50000000e-01 5.96656882e-02] [1.51550766e-16 1.90334312e-01 5.00000000e-01] [5.00000000e-01 8.09665688e-01 3.03101532e-16] [8.09665688e-01 2.27326149e-16 5.00000000e-01] [1.90334312e-01 5.00000000e-01 3.03101532e-16] [5.00000000e-01 2.27326149e-16 1.90334312e-01] [1.51550766e-16 5.00000000e-01 8.09665688e-01] [6.90334312e-01 5.00000000e-01 5.00000000e-01] [3.09665688e-01 2.27326149e-16 3.03101532e-16] [1.51550766e-16 3.09665688e-01 3.03101532e-16] [5.00000000e-01 6.90334312e-01 5.00000000e-01] [5.59665688e-01 7.50000000e-01 7.50000000e-01] [9.40334312e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 5.59665688e-01] [2.50000000e-01 2.50000000e-01 9.40334312e-01] [2.50000000e-01 9.40334312e-01 2.50000000e-01] [7.50000000e-01 5.59665688e-01 7.50000000e-01] [5.00000000e-01 5.00000000e-01 6.90334312e-01] [1.51550766e-16 2.27326149e-16 3.09665688e-01]] cellpar = Cell([[12.24866457808568, -1.1205721622578454e-33, 1.670806119740745e-33], [1.0357399169594905e-32, 12.24866457808568, -5.980003544474112e-18], [-1.845405976099036e-33, -5.9800035444741054e-18, 12.24866457808568]]) forces = [[-1.99675617e-11 -1.99675617e-11 -1.99675617e-11] [ 1.99675617e-11 1.99675617e-11 -1.99675617e-11] [ 1.99675617e-11 -1.99675617e-11 1.99675617e-11] [-1.99675617e-11 1.99675617e-11 1.99675617e-11] [-1.99675617e-11 -1.99675617e-11 1.99675617e-11] [ 1.99675617e-11 1.99675617e-11 1.99675617e-11] [-1.99675617e-11 1.99675617e-11 -1.99675617e-11] [ 1.99675617e-11 -1.99675617e-11 -1.99675617e-11] [-1.99675617e-11 -1.99675617e-11 1.99675617e-11] [-1.99675617e-11 1.99675617e-11 -1.99675617e-11] [ 1.99675617e-11 -1.99675617e-11 -1.99675617e-11] [ 1.99675617e-11 1.99675617e-11 -1.99675617e-11] [ 1.99675617e-11 -1.99675617e-11 1.99675617e-11] [-1.99675617e-11 1.99675617e-11 1.99675617e-11] [-1.99675617e-11 -1.99675617e-11 -1.99675617e-11] [ 1.99675617e-11 1.99675617e-11 -1.99675617e-11] [ 1.99675617e-11 -1.99675617e-11 1.99675617e-11] [-1.99675617e-11 -1.99675617e-11 1.99675617e-11] [ 1.99675617e-11 1.99675617e-11 1.99675617e-11] [-1.99675617e-11 1.99675617e-11 -1.99675617e-11] [-1.99675617e-11 -1.99675617e-11 1.99675617e-11] [-1.99675617e-11 1.99675617e-11 -1.99675617e-11] [ 1.99675617e-11 1.99675617e-11 -1.99675617e-11] [ 1.99675617e-11 -1.99675617e-11 1.99675617e-11] [-1.99675617e-11 -1.99675617e-11 -1.99675617e-11] [-1.99675617e-11 1.99675617e-11 1.99675617e-11] [ 1.99675617e-11 1.99675617e-11 1.99675617e-11] [ 1.99675617e-11 -1.99675617e-11 -1.99675617e-11] [ 1.99675617e-11 -1.99675617e-11 -1.99675617e-11] [-1.99675617e-11 1.99675617e-11 1.99675617e-11] [-1.99675617e-11 -1.99675617e-11 -1.99675617e-11] [ 1.99675617e-11 1.99675617e-11 1.99675617e-11] [ 6.03905789e-31 -4.22734052e-30 -4.83124631e-30] [-1.40911351e-30 6.44166175e-30 -7.04556754e-30] [ 1.61041544e-29 -4.83124631e-30 9.25988877e-30] [-4.81600842e-63 -6.34101079e-30 -3.62343474e-30] [ 7.64947333e-30 6.59263820e-30 -7.54882236e-30] [ 1.65067582e-29 -2.41562316e-30 1.48963428e-29] [-3.22083088e-30 -8.05207719e-30 -1.24807196e-29] [-1.00650965e-30 -2.01301930e-30 -7.34752043e-30] [ 1.48963428e-29 4.37831697e-30 -6.44166175e-30] [-6.44166175e-30 -3.22083088e-30 4.02603859e-30] [-6.03905789e-30 9.66249263e-30 -6.44166175e-30] [-1.16755119e-29 -5.23385017e-30 1.12729081e-29] [ 1.61041544e-30 -3.42213281e-30 -5.33450114e-30] [-3.82473666e-30 -7.24686947e-30 1.57015505e-29] [-2.21432123e-30 5.63645403e-30 2.81822702e-30] [-4.03826827e-63 -5.63645403e-30 -4.83124631e-30] [ 9.90304551e-10 1.40911351e-30 -1.81171737e-30] [-9.90304551e-10 1.10716061e-30 -3.22397622e-31] [-9.90304551e-10 -8.30370460e-31 4.15185230e-31] [ 9.90304551e-10 8.05207719e-31 4.02603859e-31] [ 9.81346907e-31 9.90304551e-10 -4.84087202e-28] [-1.20781158e-30 -9.90304551e-10 4.85295013e-28] [-2.01301930e-30 -9.90304551e-10 4.84489806e-28] [ 2.49111138e-30 9.90304551e-10 -4.84955316e-28] [ 4.02603859e-31 -4.85295013e-28 9.90304551e-10] [ 3.52278377e-31 4.82275484e-28 -9.90304551e-10] [-1.11974198e-30 4.84238178e-28 -9.90304551e-10] [-1.00650965e-30 -4.86100221e-28 9.90304551e-10] [ 1.40911351e-30 9.90304551e-10 -4.83684598e-28] [-5.03254824e-31 -9.90304551e-10 4.84389155e-28] [ 1.68118565e-30 -9.90304551e-10 4.85169200e-28] [ 6.03905789e-31 9.90304551e-10 -4.82678088e-28] [ 9.90304551e-10 -1.00650965e-31 2.61692509e-30] [-9.90304551e-10 -2.01301930e-31 2.21432123e-30] [-9.90304551e-10 -2.61692509e-30 3.01952895e-30] [ 9.90304551e-10 8.30370460e-31 6.60521957e-31] [-1.20781158e-30 4.85496315e-28 -9.90304551e-10] [-2.01301930e-31 -4.83131018e-28 9.90304551e-10] [-9.05858684e-31 -4.82980041e-28 9.90304551e-10] [-1.00650965e-30 4.85496315e-28 -9.90304551e-10] [ 9.90304551e-10 2.51627412e-30 -2.01301930e-31] [-9.90304551e-10 2.01301930e-31 -5.03254824e-31] [ 1.76139189e-30 9.90304551e-10 -4.83558784e-28] [-5.28417566e-31 -9.90304551e-10 4.83609110e-28] [ 8.05207719e-31 -4.83030367e-28 9.90304551e-10] [ 5.37853593e-31 4.86137965e-28 -9.90304551e-10] [-1.23297432e-30 9.90304551e-10 -4.84779177e-28] [-2.01301930e-31 -9.90304551e-10 4.82275484e-28] [-9.90304551e-10 3.01952895e-31 -1.37766008e-30] [ 9.90304551e-10 -1.20781158e-30 -2.61692509e-30] [ 2.41562316e-30 -4.84288504e-28 9.90304551e-10] [ 2.16399574e-30 4.83382645e-28 -9.90304551e-10] [ 9.90304551e-10 2.01301930e-31 1.81171737e-30] [-9.90304551e-10 6.03905789e-31 -8.80695943e-31] [-1.40911351e-30 -9.90304551e-10 4.82678088e-28] [-1.15748610e-30 9.90304551e-10 -4.82313229e-28] [-9.90304551e-10 -9.81346907e-31 -3.65370866e-30] [ 9.90304551e-10 6.29068530e-32 4.52929342e-31] [ 7.04556754e-31 4.84892410e-28 -9.90304551e-10] [ 3.12017991e-30 -4.82074183e-28 9.90304551e-10] [ 7.04556754e-31 9.90304551e-10 -4.84087202e-28] [-1.00650965e-31 -9.90304551e-10 4.80765720e-28] [-4.02603859e-31 -4.83885900e-28 9.90304551e-10] [-9.81346907e-31 4.85093711e-28 -9.90304551e-10]] stress = [ 3.28798555e-11 3.28798555e-11 3.28798555e-11 2.89352162e-28 -3.28626792e-34 -1.75659459e-51] energy per atom = -10.702015857412583 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0