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_KimLee_2008_TiN__MO_070542625990_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 17:44:42 35.805441 10.1343 BFGS: 1 17:44:42 27.593234 10.7731 BFGS: 2 17:44:42 19.065995 11.0073 BFGS: 3 17:44:42 10.517271 10.6637 BFGS: 4 17:44:42 2.446093 9.4505 BFGS: 5 17:44:42 -4.257605 6.8959 BFGS: 6 17:44:42 -8.132606 2.3205 BFGS: 7 17:44:42 -8.447147 1.3985 BFGS: 8 17:44:42 -8.546400 1.0631 BFGS: 9 17:44:42 -8.639649 0.9071 BFGS: 10 17:44:42 -8.774226 0.7768 BFGS: 11 17:44:42 -8.906867 0.7766 BFGS: 12 17:44:42 -9.038872 0.8535 BFGS: 13 17:44:42 -9.169912 0.8965 BFGS: 14 17:44:42 -9.299405 0.9172 BFGS: 15 17:44:42 -9.426774 0.9256 BFGS: 16 17:44:42 -9.551526 0.9245 BFGS: 17 17:44:42 -9.673267 0.9138 BFGS: 18 17:44:42 -9.791710 0.8962 BFGS: 19 17:44:42 -9.906661 0.8739 BFGS: 20 17:44:42 -10.018009 0.8482 BFGS: 21 17:44:42 -10.125703 0.8205 BFGS: 22 17:44:42 -10.229745 0.7915 BFGS: 23 17:44:42 -10.330172 0.7619 BFGS: 24 17:44:42 -10.427048 0.7320 BFGS: 25 17:44:42 -10.520457 0.7024 BFGS: 26 17:44:42 -10.610490 0.6731 BFGS: 27 17:44:42 -10.697252 0.6444 BFGS: 28 17:44:42 -10.780846 0.6163 BFGS: 29 17:44:42 -10.861381 0.5890 BFGS: 30 17:44:42 -10.938964 0.5624 BFGS: 31 17:44:42 -11.013700 0.5367 BFGS: 32 17:44:42 -11.085693 0.5118 BFGS: 33 17:44:42 -11.155045 0.4877 BFGS: 34 17:44:42 -11.221854 0.4645 BFGS: 35 17:44:42 -11.286215 0.4420 BFGS: 36 17:44:42 -11.348220 0.4204 BFGS: 37 17:44:42 -11.407957 0.3995 BFGS: 38 17:44:42 -11.465512 0.3793 BFGS: 39 17:44:42 -11.520968 0.3599 BFGS: 40 17:44:42 -11.574402 0.3413 BFGS: 41 17:44:42 -11.625892 0.3238 BFGS: 42 17:44:42 -11.675510 0.3069 BFGS: 43 17:44:43 -11.723328 0.2906 BFGS: 44 17:44:43 -11.769411 0.2749 BFGS: 45 17:44:43 -11.813826 0.2597 BFGS: 46 17:44:43 -11.856635 0.2451 BFGS: 47 17:44:43 -11.897898 0.2310 BFGS: 48 17:44:43 -11.937673 0.2175 BFGS: 49 17:44:43 -11.976015 0.2044 BFGS: 50 17:44:43 -12.012977 0.1918 BFGS: 51 17:44:43 -12.048612 0.1796 BFGS: 52 17:44:43 -12.082967 0.1679 BFGS: 53 17:44:43 -12.116091 0.1633 BFGS: 54 17:44:43 -12.148028 0.1595 BFGS: 55 17:44:43 -12.178824 0.1559 BFGS: 56 17:44:43 -12.208520 0.1524 BFGS: 57 17:44:43 -12.237156 0.1489 BFGS: 58 17:44:43 -12.264772 0.1456 BFGS: 59 17:44:43 -12.291404 0.1423 BFGS: 60 17:44:43 -12.317090 0.1392 BFGS: 61 17:44:43 -12.341863 0.1361 BFGS: 62 17:44:43 -12.365758 0.1332 BFGS: 63 17:44:43 -12.388805 0.1303 BFGS: 64 17:44:43 -12.411037 0.1275 BFGS: 65 17:44:43 -12.432483 0.1247 BFGS: 66 17:44:43 -12.453171 0.1221 BFGS: 67 17:44:43 -12.473128 0.1195 BFGS: 68 17:44:43 -12.492382 0.1170 BFGS: 69 17:44:43 -12.510958 0.1145 BFGS: 70 17:44:43 -12.528881 0.1121 BFGS: 71 17:44:43 -12.546173 0.1098 BFGS: 72 17:44:43 -12.562858 0.1076 BFGS: 73 17:44:43 -12.578958 0.1054 BFGS: 74 17:44:43 -12.594494 0.1032 BFGS: 75 17:44:43 -12.609485 0.1011 BFGS: 76 17:44:43 -12.623952 0.0991 BFGS: 77 17:44:43 -12.637913 0.0971 BFGS: 78 17:44:43 -12.651387 0.0952 BFGS: 79 17:44:43 -12.664391 0.0933 BFGS: 80 17:44:43 -12.676941 0.0915 BFGS: 81 17:44:43 -12.689054 0.0897 BFGS: 82 17:44:43 -12.700746 0.0879 BFGS: 83 17:44:43 -12.712031 0.0862 BFGS: 84 17:44:43 -12.722924 0.0846 BFGS: 85 17:44:43 -12.733438 0.0829 BFGS: 86 17:44:43 -12.743588 0.0814 BFGS: 87 17:44:43 -12.753387 0.0798 BFGS: 88 17:44:43 -12.762846 0.0783 BFGS: 89 17:44:43 -12.771977 0.0768 BFGS: 90 17:44:43 -12.780793 0.0754 BFGS: 91 17:44:43 -12.789304 0.0740 BFGS: 92 17:44:43 -12.797521 0.0726 BFGS: 93 17:44:43 -12.805455 0.0712 BFGS: 94 17:44:43 -12.813115 0.0699 BFGS: 95 17:44:43 -12.820511 0.0712 BFGS: 96 17:44:43 -12.827653 0.0729 BFGS: 97 17:44:43 -12.834549 0.0744 BFGS: 98 17:44:43 -12.841208 0.0758 BFGS: 99 17:44:43 -12.847637 0.0772 BFGS: 100 17:44:43 -12.853970 0.0784 BFGS: 101 17:44:43 -12.861907 0.0794 BFGS: 102 17:44:43 -12.876610 0.1245 BFGS: 103 17:44:43 -12.908124 0.2216 BFGS: 104 17:44:43 -12.960040 0.3041 BFGS: 105 17:44:43 -12.998693 0.1912 BFGS: 106 17:44:43 -13.007426 0.3423 BFGS: 107 17:44:43 -13.016362 0.1275 BFGS: 108 17:44:43 -13.017285 0.0792 BFGS: 109 17:44:43 -13.019460 0.1298 BFGS: 110 17:44:43 -13.020840 0.2031 BFGS: 111 17:44:43 -13.022873 0.2882 BFGS: 112 17:44:43 -13.024321 0.3446 BFGS: 113 17:44:43 -13.025901 0.2917 BFGS: 114 17:44:43 -13.029855 0.0890 BFGS: 115 17:44:43 -13.030330 0.0185 BFGS: 116 17:44:43 -13.030349 0.0010 BFGS: 117 17:44:43 -13.030349 0.0000 BFGS: 118 17:44:43 -13.030349 0.0000 Minimization converged after 118 steps. Maximum force component: 3.775851335300713e-09 eV/Angstrom Maximum stress component: 7.40930656314464e-11 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 = [[8.88605638e-02 8.88605638e-02 8.88605638e-02] [9.11139436e-01 9.11139436e-01 8.88605638e-02] [9.11139436e-01 8.88605638e-02 9.11139436e-01] [8.88605638e-02 9.11139436e-01 9.11139436e-01] [5.88860564e-01 5.88860564e-01 5.88860564e-01] [4.11139436e-01 4.11139436e-01 5.88860564e-01] [4.11139436e-01 5.88860564e-01 4.11139436e-01] [5.88860564e-01 4.11139436e-01 4.11139436e-01] [1.82795483e-01 7.20544666e-34 0.00000000e+00] [8.17204517e-01 2.56572742e-33 2.05752153e-33] [0.00000000e+00 1.82795483e-01 8.23400163e-34] [2.05684366e-33 8.17204517e-01 3.03220377e-33] [7.68740380e-34 0.00000000e+00 1.82795483e-01] [2.56746736e-33 1.93433689e-33 8.17204517e-01] [6.82795483e-01 5.00000000e-01 5.00000000e-01] [3.17204517e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 6.82795483e-01 5.00000000e-01] [5.00000000e-01 3.17204517e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 6.82795483e-01] [5.00000000e-01 5.00000000e-01 3.17204517e-01]] cellpar = Cell([[7.367838383172077, -6.968287299011182e-33, -1.7427837181393166e-33], [-8.611639617106674e-33, 7.367838383172077, 3.127902356811068e-18], [1.4976661895672578e-33, 3.1279023568110673e-18, 7.367838383172077]]) forces = [[ 1.77428363e-09 1.77428363e-09 1.77428363e-09] [-1.77428363e-09 -1.77428363e-09 1.77428363e-09] [-1.77428363e-09 1.77428363e-09 -1.77428363e-09] [ 1.77428363e-09 -1.77428363e-09 -1.77428363e-09] [ 1.77428363e-09 1.77428363e-09 1.77428363e-09] [-1.77428363e-09 -1.77428363e-09 1.77428363e-09] [-1.77428363e-09 1.77428363e-09 -1.77428363e-09] [ 1.77428363e-09 -1.77428363e-09 -1.77428363e-09] [ 3.77585134e-09 -7.26524957e-31 2.42174986e-30] [-3.77585134e-09 1.93739989e-30 8.93138251e-43] [ 1.93739989e-30 3.77585134e-09 1.60297955e-27] [-2.42174986e-31 -3.77585134e-09 -1.60225303e-27] [-2.42174986e-31 1.60419043e-27 3.77585134e-09] [ 1.93739989e-30 -1.60297955e-27 -3.77585134e-09] [ 3.77585134e-09 -9.68699943e-31 2.42174986e-30] [-3.77585134e-09 1.93739989e-30 8.93138251e-43] [ 1.93739989e-30 3.77585134e-09 1.60273738e-27] [-1.96767176e-31 -3.77585134e-09 -1.60234385e-27] [-4.23806225e-31 1.60394825e-27 3.77585134e-09] [ 1.93739989e-30 -1.60297955e-27 -3.77585134e-09]] stress = [-7.40930656e-11 -7.40930656e-11 -7.40930656e-11 -1.03626257e-28 -9.68788540e-33 1.18190743e-50] energy per atom = -0.6515174417707199 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0