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 13:04:26 -919.580541 17.402418 BFGS: 1 13:04:26 -929.569677 16.741988 BFGS: 2 13:04:26 -933.914254 16.370690 BFGS: 3 13:04:26 -937.275241 16.046152 BFGS: 4 13:04:26 -940.232618 15.741526 BFGS: 5 13:04:27 -942.964039 15.454494 BFGS: 6 13:04:27 -945.546585 15.170584 BFGS: 7 13:04:27 -948.019063 14.889683 BFGS: 8 13:04:27 -950.404036 14.615714 BFGS: 9 13:04:27 -952.716264 14.343403 BFGS: 10 13:04:27 -954.964980 14.074535 BFGS: 11 13:04:27 -957.156919 13.808939 BFGS: 12 13:04:27 -959.296840 13.546349 BFGS: 13 13:04:27 -961.388265 13.286648 BFGS: 14 13:04:28 -963.433829 13.029709 BFGS: 15 13:04:28 -965.435564 12.775452 BFGS: 16 13:04:28 -967.395062 12.523805 BFGS: 17 13:04:28 -969.313602 12.274714 BFGS: 18 13:04:28 -971.192231 12.028130 BFGS: 19 13:04:28 -973.031825 11.784014 BFGS: 20 13:04:28 -974.833133 11.542331 BFGS: 21 13:04:28 -976.597643 11.310929 BFGS: 22 13:04:28 -978.324885 11.074044 BFGS: 23 13:04:29 -980.015707 10.839454 BFGS: 24 13:04:29 -981.670579 10.607201 BFGS: 25 13:04:29 -983.289919 10.377237 BFGS: 26 13:04:29 -984.874133 10.149551 BFGS: 27 13:04:29 -986.423607 9.924117 BFGS: 28 13:04:29 -987.938714 9.700917 BFGS: 29 13:04:29 -989.419815 9.479930 BFGS: 30 13:04:29 -990.867264 9.261137 BFGS: 31 13:04:29 -992.281403 9.044519 BFGS: 32 13:04:30 -993.662572 8.830057 BFGS: 33 13:04:30 -995.011101 8.617732 BFGS: 34 13:04:30 -996.327317 8.407526 BFGS: 35 13:04:30 -997.611543 8.199421 BFGS: 36 13:04:30 -998.864095 7.993398 BFGS: 37 13:04:30 -1000.085288 7.789441 BFGS: 38 13:04:31 -1001.275431 7.587532 BFGS: 39 13:04:31 -1002.435510 7.392157 BFGS: 40 13:04:31 -1003.565010 7.194287 BFGS: 41 13:04:31 -1004.664396 6.998403 BFGS: 42 13:04:31 -1005.733962 6.804500 BFGS: 43 13:04:31 -1006.773999 6.612560 BFGS: 44 13:04:32 -1007.784794 6.422567 BFGS: 45 13:04:32 -1008.766634 6.234504 BFGS: 46 13:04:32 -1009.719803 6.048357 BFGS: 47 13:04:32 -1010.644583 5.864108 BFGS: 48 13:04:32 -1011.541254 5.681743 BFGS: 49 13:04:32 -1012.410093 5.501245 BFGS: 50 13:04:32 -1013.251375 5.322601 BFGS: 51 13:04:33 -1014.065373 5.145793 BFGS: 52 13:04:33 -1014.852357 4.970808 BFGS: 53 13:04:33 -1015.612595 4.797631 BFGS: 54 13:04:33 -1016.346354 4.626247 BFGS: 55 13:04:33 -1017.053897 4.456642 BFGS: 56 13:04:33 -1017.735485 4.288800 BFGS: 57 13:04:33 -1018.391377 4.122709 BFGS: 58 13:04:34 -1019.021830 3.958354 BFGS: 59 13:04:34 -1019.627299 3.801602 BFGS: 60 13:04:34 -1020.208572 3.640840 BFGS: 61 13:04:34 -1020.765148 3.481602 BFGS: 62 13:04:34 -1021.297639 3.326966 BFGS: 63 13:04:34 -1021.806178 3.173179 BFGS: 64 13:04:34 -1022.290752 3.018797 BFGS: 65 13:04:34 -1022.751768 2.867273 BFGS: 66 13:04:35 -1023.189256 2.716197 BFGS: 67 13:04:35 -1023.603547 2.566805 BFGS: 68 13:04:35 -1023.994867 2.419028 BFGS: 69 13:04:35 -1024.363444 2.272847 BFGS: 70 13:04:35 -1024.709505 2.128249 BFGS: 71 13:04:35 -1025.033679 1.989659 BFGS: 72 13:04:35 -1025.335855 1.848059 BFGS: 73 13:04:36 -1025.616206 1.708097 BFGS: 74 13:04:36 -1025.874945 1.569691 BFGS: 75 13:04:36 -1026.112287 1.432819 BFGS: 76 13:04:36 -1026.328720 1.301895 BFGS: 77 13:04:36 -1026.524633 1.178157 BFGS: 78 13:04:37 -1026.701091 1.045600 BFGS: 79 13:04:37 -1026.857006 0.914650 BFGS: 80 13:04:37 -1026.992575 0.785217 BFGS: 81 13:04:38 -1027.107994 0.657278 BFGS: 82 13:04:38 -1027.203454 0.530825 BFGS: 83 13:04:38 -1027.279141 0.405859 BFGS: 84 13:04:39 -1027.335293 0.288199 BFGS: 85 13:04:39 -1027.372887 0.165975 BFGS: 86 13:04:39 -1027.391193 0.045534 BFGS: 87 13:04:39 -1027.393204 0.020564 BFGS: 88 13:04:40 -1027.393271 0.018313 BFGS: 89 13:04:40 -1027.393516 0.002823 BFGS: 90 13:04:40 -1027.393522 0.000559 BFGS: 91 13:04:41 -1027.393522 0.000074 BFGS: 92 13:04:41 -1027.393522 0.000017 BFGS: 93 13:04:41 -1027.393522 0.000001 BFGS: 94 13:04:41 -1027.393522 0.000000 BFGS: 95 13:04:42 -1027.393522 0.000000 Minimization converged after 95 steps. Maximum force component: 9.90310913763621e-10 eV/Angstrom Maximum stress component: 3.2881566402897646e-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([[12.248664578085682, -3.5327343041871644e-32, 2.441416876953144e-32], [-2.806450305541354e-32, 12.248664578085682, 5.6786051684763316e-18], [-2.4473876424948844e-32, 5.678605168476397e-18, 12.248664578085682]]) forces = [[-1.99660426e-11 -1.99660426e-11 -1.99660426e-11] [ 1.99660426e-11 1.99660426e-11 -1.99660426e-11] [ 1.99660426e-11 -1.99660426e-11 1.99660426e-11] [-1.99660426e-11 1.99660426e-11 1.99660426e-11] [-1.99660426e-11 -1.99660426e-11 1.99660426e-11] [ 1.99660426e-11 1.99660426e-11 1.99660426e-11] [-1.99660426e-11 1.99660426e-11 -1.99660426e-11] [ 1.99660426e-11 -1.99660426e-11 -1.99660426e-11] [-1.99660426e-11 -1.99660426e-11 1.99660426e-11] [-1.99660426e-11 1.99660426e-11 -1.99660426e-11] [ 1.99660426e-11 -1.99660426e-11 -1.99660426e-11] [ 1.99660426e-11 1.99660426e-11 -1.99660426e-11] [ 1.99660426e-11 -1.99660426e-11 1.99660426e-11] [-1.99660426e-11 1.99660426e-11 1.99660426e-11] [-1.99660426e-11 -1.99660426e-11 -1.99660426e-11] [ 1.99660426e-11 1.99660426e-11 -1.99660426e-11] [ 1.99660426e-11 -1.99660426e-11 1.99660426e-11] [-1.99660426e-11 -1.99660426e-11 1.99660426e-11] [ 1.99660426e-11 1.99660426e-11 1.99660426e-11] [-1.99660426e-11 1.99660426e-11 -1.99660426e-11] [-1.99660426e-11 -1.99660426e-11 1.99660426e-11] [-1.99660426e-11 1.99660426e-11 -1.99660426e-11] [ 1.99660426e-11 1.99660426e-11 -1.99660426e-11] [ 1.99660426e-11 -1.99660426e-11 1.99660426e-11] [-1.99660426e-11 -1.99660426e-11 -1.99660426e-11] [-1.99660426e-11 1.99660426e-11 1.99660426e-11] [ 1.99660426e-11 1.99660426e-11 1.99660426e-11] [ 1.99660426e-11 -1.99660426e-11 -1.99660426e-11] [ 1.99660426e-11 -1.99660426e-11 -1.99660426e-11] [-1.99660426e-11 1.99660426e-11 1.99660426e-11] [-1.99660426e-11 -1.99660426e-11 -1.99660426e-11] [ 1.99660426e-11 1.99660426e-11 1.99660426e-11] [-4.02603859e-31 -2.01301930e-31 2.41562316e-30] [ 1.20781158e-30 9.05858684e-31 -3.22083088e-30] [-8.05207719e-31 1.20781158e-30 -8.05207719e-31] [ 2.21432123e-30 -2.61692509e-30 -3.01952895e-30] [ 4.53699609e-63 3.01952895e-31 -2.61692509e-30] [ 1.81171737e-30 1.61041544e-30 4.22734052e-30] [ 4.02603859e-31 -1.11990740e-48 -2.41562316e-30] [ 1.50976447e-30 -8.05207719e-31 1.20781158e-30] [-8.05207719e-31 2.45336727e-31 -3.87506215e-30] [-2.41562316e-30 5.53580307e-31 -1.81171737e-30] [ 1.61041544e-30 2.01301930e-30 -3.69892296e-30] [ 1.81171737e-30 -3.52278377e-31 -1.61041544e-30] [-8.05207719e-31 -1.00650965e-31 9.05858684e-31] [ 2.71757605e-30 -2.51627412e-30 5.63645403e-30] [ 2.91887798e-30 3.62343474e-30 1.20781158e-30] [ 3.22083088e-30 -1.61041544e-30 1.08199787e-30] [ 9.90310914e-10 5.03254824e-31 2.01301930e-31] [-9.90310914e-10 -6.03905789e-31 -1.00650965e-31] [-9.90310914e-10 5.03254824e-31 -3.01952895e-31] [ 9.90310914e-10 -1.00650965e-30 4.02603859e-31] [-8.05207719e-31 9.90310914e-10 4.58982937e-28] [ 2.26902970e-42 -9.90310914e-10 -4.59218838e-28] [-2.01301930e-31 -9.90310914e-10 -4.60325998e-28] [ 6.03905789e-31 9.90310914e-10 4.59420140e-28] [ 4.02603859e-31 4.59118187e-28 9.90310914e-10] [-2.01301930e-31 -4.59420140e-28 -9.90310914e-10] [-1.50976447e-31 -4.58916885e-28 -9.90310914e-10] [-1.00650965e-30 4.58514281e-28 9.90310914e-10] [-5.03254824e-32 9.90310914e-10 4.58514281e-28] [-1.00650965e-31 -9.90310914e-10 -4.58312979e-28] [-4.27766601e-31 -9.90310914e-10 -4.57998445e-28] [-1.00650965e-31 9.90310914e-10 4.59420140e-28] [ 9.90310914e-10 3.27115636e-31 -5.03254824e-32] [-9.90310914e-10 6.16487160e-31 -1.13232335e-31] [-9.90310914e-10 -7.04556754e-31 -2.01301930e-31] [ 9.90310914e-10 8.55533201e-31 5.66161677e-32] [ 1.50976447e-31 -4.58614932e-28 -9.90310914e-10] [ 2.51627412e-31 4.58967210e-28 9.90310914e-10] [ 3.01952895e-31 4.59118187e-28 9.90310914e-10] [ 2.01301930e-31 -4.58438793e-28 -9.90310914e-10] [ 9.90310914e-10 -1.00650965e-31 9.56184166e-31] [-9.90310914e-10 5.70879691e-31 1.00650965e-31] [-2.83867174e-31 9.90310914e-10 4.59986301e-28] [-7.54882236e-32 -9.90310914e-10 -4.58274842e-28] [ 5.91324419e-31 4.59319489e-28 9.90310914e-10] [-3.01952895e-31 -4.59520791e-28 -9.90310914e-10] [ 7.04556754e-31 9.90310914e-10 4.57885213e-28] [-1.00650965e-31 -9.90310914e-10 -4.57910375e-28] [-9.90310914e-10 1.88720559e-31 4.02603859e-31] [ 9.90310914e-10 -3.01952895e-31 1.40911351e-30] [-2.01301930e-31 4.59319489e-28 9.90310914e-10] [-6.54231272e-31 -4.59369814e-28 -9.90310914e-10] [ 9.90310914e-10 -2.01301930e-31 -1.00650965e-30] [-9.90310914e-10 2.85623391e-42 -4.05749202e-31] [ 1.50976447e-31 -9.90310914e-10 -4.59923395e-28] [-8.42951831e-31 9.90310914e-10 4.58111677e-28] [-9.90310914e-10 5.03254824e-31 3.01952895e-31] [ 9.90310914e-10 6.54231272e-31 6.54231272e-31] [-7.54882236e-32 -4.59722093e-28 -9.90310914e-10] [ 3.27115636e-31 4.59866778e-28 9.90310914e-10] [ 3.01952895e-31 9.90310914e-10 4.59571116e-28] [ 1.50976447e-31 -9.90310914e-10 -4.58212328e-28] [-2.01301930e-31 4.58715583e-28 9.90310914e-10] [ 7.54882236e-32 -4.59571116e-28 -9.90310914e-10]] stress = [ 3.28815664e-11 3.28815664e-11 3.28815664e-11 9.09569815e-30 -1.67347689e-60 -1.02512965e-60] energy per atom = -10.702015857412613 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0