element(s): ['N'] AFLOW prototype label: A_cI20_217_ce Parameter names: ['a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.878', '0.63332537', '0.28144238'] model name: MEAM_LAMMPS_MirazDhariwalMeng_2020_CuNTi__MO_122936827583_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['N', 'N'] representative atom coordinates = [[0.13332537 0.13332537 0.13332537] [0.28144238 0. 0. ]] spacegroup = 217 cell = [[5.878, 0, 0], [0, 5.878, 0], [0, 0, 5.878]] ========================================= Step Time Energy fmax BFGS: 0 22:20:05 35.805441 10.134320 BFGS: 1 22:20:05 27.593234 10.773139 BFGS: 2 22:20:06 19.065995 11.007336 BFGS: 3 22:20:06 10.517271 10.663664 BFGS: 4 22:20:06 2.446092 9.450489 BFGS: 5 22:20:06 -4.257605 6.895889 BFGS: 6 22:20:06 -8.132606 2.320465 BFGS: 7 22:20:06 -8.447149 1.398455 BFGS: 8 22:20:07 -8.546400 1.063072 BFGS: 9 22:20:07 -8.639650 0.907129 BFGS: 10 22:20:07 -8.774227 0.776788 BFGS: 11 22:20:07 -8.906867 0.776645 BFGS: 12 22:20:07 -9.038872 0.853552 BFGS: 13 22:20:07 -9.169913 0.896580 BFGS: 14 22:20:08 -9.299406 0.917196 BFGS: 15 22:20:08 -9.426776 0.925587 BFGS: 16 22:20:08 -9.551527 0.924517 BFGS: 17 22:20:08 -9.673268 0.913807 BFGS: 18 22:20:08 -9.791711 0.896231 BFGS: 19 22:20:09 -9.906662 0.873857 BFGS: 20 22:20:09 -10.018009 0.848229 BFGS: 21 22:20:09 -10.125703 0.820492 BFGS: 22 22:20:09 -10.229744 0.791494 BFGS: 23 22:20:09 -10.330171 0.761859 BFGS: 24 22:20:09 -10.427048 0.732044 BFGS: 25 22:20:10 -10.520456 0.702377 BFGS: 26 22:20:10 -10.610490 0.673096 BFGS: 27 22:20:10 -10.697251 0.644364 BFGS: 28 22:20:10 -10.780846 0.616296 BFGS: 29 22:20:10 -10.861381 0.588968 BFGS: 30 22:20:10 -10.938963 0.562427 BFGS: 31 22:20:11 -11.013699 0.536700 BFGS: 32 22:20:11 -11.085693 0.511798 BFGS: 33 22:20:11 -11.155045 0.487723 BFGS: 34 22:20:11 -11.221854 0.464467 BFGS: 35 22:20:11 -11.286215 0.442018 BFGS: 36 22:20:11 -11.348220 0.420359 BFGS: 37 22:20:12 -11.407957 0.399471 BFGS: 38 22:20:12 -11.465513 0.379334 BFGS: 39 22:20:12 -11.520968 0.359926 BFGS: 40 22:20:12 -11.574402 0.341335 BFGS: 41 22:20:12 -11.625892 0.323803 BFGS: 42 22:20:12 -11.675511 0.306896 BFGS: 43 22:20:13 -11.723328 0.290593 BFGS: 44 22:20:13 -11.769412 0.274875 BFGS: 45 22:20:13 -11.813827 0.259721 BFGS: 46 22:20:13 -11.856636 0.245112 BFGS: 47 22:20:13 -11.897899 0.231031 BFGS: 48 22:20:13 -11.937673 0.217458 BFGS: 49 22:20:13 -11.976015 0.204376 BFGS: 50 22:20:14 -12.012978 0.191769 BFGS: 51 22:20:14 -12.048612 0.179620 BFGS: 52 22:20:14 -12.082967 0.167914 BFGS: 53 22:20:14 -12.116091 0.163288 BFGS: 54 22:20:14 -12.148029 0.159537 BFGS: 55 22:20:14 -12.178824 0.155895 BFGS: 56 22:20:15 -12.208520 0.152358 BFGS: 57 22:20:15 -12.237156 0.148923 BFGS: 58 22:20:15 -12.264772 0.145586 BFGS: 59 22:20:15 -12.291404 0.142344 BFGS: 60 22:20:15 -12.317090 0.139195 BFGS: 61 22:20:15 -12.341863 0.136134 BFGS: 62 22:20:16 -12.365758 0.133160 BFGS: 63 22:20:16 -12.388806 0.130268 BFGS: 64 22:20:16 -12.411037 0.127457 BFGS: 65 22:20:16 -12.432483 0.124723 BFGS: 66 22:20:16 -12.453171 0.122065 BFGS: 67 22:20:17 -12.473128 0.119478 BFGS: 68 22:20:17 -12.492382 0.116962 BFGS: 69 22:20:17 -12.510958 0.114514 BFGS: 70 22:20:17 -12.528881 0.112132 BFGS: 71 22:20:17 -12.546173 0.109812 BFGS: 72 22:20:17 -12.562858 0.107554 BFGS: 73 22:20:18 -12.578958 0.105356 BFGS: 74 22:20:18 -12.594493 0.103214 BFGS: 75 22:20:18 -12.609485 0.101128 BFGS: 76 22:20:18 -12.623952 0.099096 BFGS: 77 22:20:18 -12.637913 0.097115 BFGS: 78 22:20:19 -12.651387 0.095185 BFGS: 79 22:20:19 -12.664390 0.093302 BFGS: 80 22:20:19 -12.676941 0.091467 BFGS: 81 22:20:19 -12.689054 0.089677 BFGS: 82 22:20:19 -12.700745 0.087931 BFGS: 83 22:20:20 -12.712030 0.086227 BFGS: 84 22:20:20 -12.722923 0.084564 BFGS: 85 22:20:20 -12.733438 0.082941 BFGS: 86 22:20:20 -12.743588 0.081356 BFGS: 87 22:20:20 -12.753386 0.079809 BFGS: 88 22:20:20 -12.762845 0.078297 BFGS: 89 22:20:21 -12.771977 0.076820 BFGS: 90 22:20:21 -12.780793 0.075376 BFGS: 91 22:20:21 -12.789304 0.073965 BFGS: 92 22:20:21 -12.797521 0.072586 BFGS: 93 22:20:21 -12.805455 0.071237 BFGS: 94 22:20:21 -12.813115 0.069917 BFGS: 95 22:20:22 -12.820511 0.071217 BFGS: 96 22:20:22 -12.827653 0.072854 BFGS: 97 22:20:22 -12.834548 0.074393 BFGS: 98 22:20:22 -12.841207 0.075835 BFGS: 99 22:20:22 -12.847637 0.077185 BFGS: 100 22:20:22 -12.853846 0.078444 BFGS: 101 22:20:23 -12.859842 0.079617 BFGS: 102 22:20:23 -12.865633 0.080822 BFGS: 103 22:20:23 -12.871225 0.081950 BFGS: 104 22:20:23 -12.876625 0.082997 BFGS: 105 22:20:23 -12.881840 0.083965 BFGS: 106 22:20:23 -12.886878 0.084857 BFGS: 107 22:20:23 -12.891742 0.085675 BFGS: 108 22:20:24 -12.896441 0.086420 BFGS: 109 22:20:24 -12.900979 0.087096 BFGS: 110 22:20:24 -12.905362 0.087703 BFGS: 111 22:20:24 -12.909596 0.088245 BFGS: 112 22:20:24 -12.913685 0.088723 BFGS: 113 22:20:24 -12.917635 0.089139 BFGS: 114 22:20:25 -12.921451 0.089495 BFGS: 115 22:20:25 -12.925136 0.089792 BFGS: 116 22:20:25 -12.928696 0.090033 BFGS: 117 22:20:25 -12.932135 0.090219 BFGS: 118 22:20:25 -12.935457 0.090352 BFGS: 119 22:20:25 -12.938666 0.090433 BFGS: 120 22:20:26 -12.941766 0.090464 BFGS: 121 22:20:26 -12.944761 0.090447 BFGS: 122 22:20:26 -12.947654 0.090382 BFGS: 123 22:20:26 -12.950450 0.090273 BFGS: 124 22:20:26 -12.953150 0.090119 BFGS: 125 22:20:26 -12.955759 0.089923 BFGS: 126 22:20:27 -12.958279 0.089685 BFGS: 127 22:20:27 -12.960726 0.088350 BFGS: 128 22:20:27 -12.963502 0.087460 BFGS: 129 22:20:27 -12.968190 0.077207 BFGS: 130 22:20:27 -12.977401 0.081295 BFGS: 131 22:20:27 -12.993550 0.119703 BFGS: 132 22:20:27 -13.012876 0.124419 BFGS: 133 22:20:28 -13.019766 0.351394 BFGS: 134 22:20:28 -13.024739 0.172609 BFGS: 135 22:20:28 -13.026050 0.027139 BFGS: 136 22:20:28 -13.026073 0.015909 BFGS: 137 22:20:28 -13.026090 0.004682 BFGS: 138 22:20:28 -13.026093 0.005568 BFGS: 139 22:20:29 -13.026144 0.023092 BFGS: 140 22:20:29 -13.026234 0.042758 BFGS: 141 22:20:29 -13.026361 0.056525 BFGS: 142 22:20:29 -13.026506 0.064689 BFGS: 143 22:20:29 -13.026717 0.068366 BFGS: 144 22:20:29 -13.027078 0.065559 BFGS: 145 22:20:30 -13.027651 0.057762 BFGS: 146 22:20:30 -13.028459 0.046463 BFGS: 147 22:20:30 -13.029420 0.031926 BFGS: 148 22:20:30 -13.030216 0.012928 BFGS: 149 22:20:30 -13.030347 0.006568 BFGS: 150 22:20:30 -13.030348 0.004942 BFGS: 151 22:20:30 -13.030349 0.000097 BFGS: 152 22:20:31 -13.030349 0.000009 BFGS: 153 22:20:31 -13.030349 0.000000 BFGS: 154 22:20:31 -13.030349 0.000000 Minimization converged after 154 steps. Maximum force component: 2.408344264755633e-10 eV/Angstrom Maximum stress component: 4.370355448078547e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[8.34381973e-02 8.34381973e-02 8.34381973e-02] [9.16561803e-01 9.16561803e-01 8.34381973e-02] [9.16561803e-01 8.34381973e-02 9.16561803e-01] [8.34381973e-02 9.16561803e-01 9.16561803e-01] [5.83438197e-01 5.83438197e-01 5.83438197e-01] [4.16561803e-01 4.16561803e-01 5.83438197e-01] [4.16561803e-01 5.83438197e-01 4.16561803e-01] [5.83438197e-01 4.16561803e-01 4.16561803e-01] [1.71641106e-01 0.00000000e+00 4.62447453e-33] [8.28358894e-01 0.00000000e+00 3.58768574e-33] [5.13899624e-33 1.71641106e-01 0.00000000e+00] [3.58768574e-33 8.28358894e-01 0.00000000e+00] [0.00000000e+00 4.51620899e-33 1.71641106e-01] [0.00000000e+00 0.00000000e+00 8.28358894e-01] [6.71641106e-01 5.00000000e-01 5.00000000e-01] [3.28358894e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 6.71641106e-01 5.00000000e-01] [5.00000000e-01 3.28358894e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 6.71641106e-01] [5.00000000e-01 5.00000000e-01 3.28358894e-01]] cellpar = Cell([[7.846649927403514, 2.2790830572476497e-32, -8.360155402141e-33], [2.1488468565165894e-32, 7.846649927403514, 5.268077455148736e-18], [-6.0672709395802636e-33, 5.268077455148671e-18, 7.846649927403514]]) forces = [[-1.55402931e-10 -1.55402931e-10 -1.55402931e-10] [ 1.55402931e-10 1.55402931e-10 -1.55402931e-10] [ 1.55402931e-10 -1.55402931e-10 1.55402931e-10] [-1.55402931e-10 1.55402931e-10 1.55402931e-10] [-1.55402931e-10 -1.55402931e-10 -1.55402931e-10] [ 1.55402931e-10 1.55402931e-10 -1.55402931e-10] [ 1.55402931e-10 -1.55402931e-10 1.55402931e-10] [-1.55402931e-10 1.55402931e-10 1.55402931e-10] [-2.40834426e-10 -1.19284827e-30 2.56594466e-43] [ 2.40834426e-10 -2.06330512e-30 -2.56596652e-43] [-6.59537898e-43 -2.40834426e-10 -1.63754527e-28] [ 1.03165256e-30 2.40834426e-10 1.60401656e-28] [-3.09495768e-30 -1.61207635e-28 -2.40834426e-10] [-2.06330512e-30 1.61691222e-28 2.40834426e-10] [-2.40834426e-10 2.83704454e-30 -1.54747884e-30] [ 2.40834426e-10 6.99510831e-43 -2.56595267e-43] [-2.06330512e-30 -2.40834426e-10 -1.59627917e-28] [ 5.15826280e-31 2.40834426e-10 1.63238700e-28] [ 1.80539198e-30 -1.63238700e-28 -2.40834426e-10] [-1.86220582e-43 1.61691222e-28 2.40834426e-10]] stress = [ 4.37035545e-12 4.37035545e-12 4.37035545e-12 3.81193158e-28 -8.54162734e-33 8.64174582e-50] energy per atom = -0.6515174288730309 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0