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 20:19:01 35.805441 10.134320 BFGS: 1 20:19:01 27.593234 10.773137 BFGS: 2 20:19:01 19.065995 11.007336 BFGS: 3 20:19:01 10.517271 10.663658 BFGS: 4 20:19:01 2.446093 9.450492 BFGS: 5 20:19:01 -4.257605 6.895887 BFGS: 6 20:19:01 -8.132606 2.320470 BFGS: 7 20:19:01 -8.447147 1.398457 BFGS: 8 20:19:01 -8.546400 1.063069 BFGS: 9 20:19:01 -8.639649 0.907144 BFGS: 10 20:19:01 -8.774226 0.776784 BFGS: 11 20:19:01 -8.906867 0.776644 BFGS: 12 20:19:01 -9.038872 0.853530 BFGS: 13 20:19:01 -9.169912 0.896549 BFGS: 14 20:19:01 -9.299405 0.917176 BFGS: 15 20:19:01 -9.426774 0.925578 BFGS: 16 20:19:01 -9.551526 0.924517 BFGS: 17 20:19:01 -9.673267 0.913809 BFGS: 18 20:19:01 -9.791710 0.896233 BFGS: 19 20:19:01 -9.906661 0.873859 BFGS: 20 20:19:01 -10.018009 0.848229 BFGS: 21 20:19:01 -10.125703 0.820490 BFGS: 22 20:19:01 -10.229745 0.791490 BFGS: 23 20:19:01 -10.330172 0.761855 BFGS: 24 20:19:01 -10.427048 0.732038 BFGS: 25 20:19:01 -10.520457 0.702371 BFGS: 26 20:19:01 -10.610490 0.673088 BFGS: 27 20:19:01 -10.697252 0.644356 BFGS: 28 20:19:01 -10.780846 0.616288 BFGS: 29 20:19:01 -10.861381 0.588960 BFGS: 30 20:19:01 -10.938964 0.562419 BFGS: 31 20:19:01 -11.013700 0.536692 BFGS: 32 20:19:01 -11.085693 0.511790 BFGS: 33 20:19:01 -11.155045 0.487715 BFGS: 34 20:19:01 -11.221854 0.464459 BFGS: 35 20:19:01 -11.286215 0.442011 BFGS: 36 20:19:01 -11.348220 0.420352 BFGS: 37 20:19:01 -11.407957 0.399465 BFGS: 38 20:19:01 -11.465512 0.379328 BFGS: 39 20:19:01 -11.520968 0.359921 BFGS: 40 20:19:01 -11.574402 0.341330 BFGS: 41 20:19:01 -11.625892 0.323798 BFGS: 42 20:19:01 -11.675510 0.306891 BFGS: 43 20:19:01 -11.723328 0.290589 BFGS: 44 20:19:01 -11.769411 0.274871 BFGS: 45 20:19:01 -11.813826 0.259717 BFGS: 46 20:19:01 -11.856635 0.245109 BFGS: 47 20:19:01 -11.897898 0.231028 BFGS: 48 20:19:01 -11.937673 0.217455 BFGS: 49 20:19:01 -11.976015 0.204374 BFGS: 50 20:19:01 -12.012977 0.191767 BFGS: 51 20:19:01 -12.048612 0.179618 BFGS: 52 20:19:01 -12.082967 0.167912 BFGS: 53 20:19:01 -12.116091 0.163289 BFGS: 54 20:19:01 -12.148028 0.159537 BFGS: 55 20:19:01 -12.178824 0.155895 BFGS: 56 20:19:01 -12.208520 0.152358 BFGS: 57 20:19:01 -12.237156 0.148923 BFGS: 58 20:19:01 -12.264772 0.145586 BFGS: 59 20:19:01 -12.291404 0.142345 BFGS: 60 20:19:01 -12.317090 0.139195 BFGS: 61 20:19:01 -12.341863 0.136135 BFGS: 62 20:19:01 -12.365758 0.133160 BFGS: 63 20:19:01 -12.388805 0.130268 BFGS: 64 20:19:01 -12.411037 0.127457 BFGS: 65 20:19:01 -12.432483 0.124723 BFGS: 66 20:19:01 -12.453171 0.122064 BFGS: 67 20:19:01 -12.473128 0.119478 BFGS: 68 20:19:01 -12.492382 0.116962 BFGS: 69 20:19:01 -12.510958 0.114514 BFGS: 70 20:19:01 -12.528881 0.112131 BFGS: 71 20:19:01 -12.546173 0.109812 BFGS: 72 20:19:01 -12.562858 0.107554 BFGS: 73 20:19:01 -12.578958 0.105355 BFGS: 74 20:19:01 -12.594494 0.103214 BFGS: 75 20:19:01 -12.609485 0.101128 BFGS: 76 20:19:01 -12.623952 0.099095 BFGS: 77 20:19:01 -12.637913 0.097115 BFGS: 78 20:19:01 -12.651387 0.095184 BFGS: 79 20:19:01 -12.664391 0.093302 BFGS: 80 20:19:01 -12.676941 0.091467 BFGS: 81 20:19:01 -12.689054 0.089677 BFGS: 82 20:19:01 -12.700746 0.087930 BFGS: 83 20:19:01 -12.712031 0.086227 BFGS: 84 20:19:01 -12.722924 0.084564 BFGS: 85 20:19:01 -12.733438 0.082941 BFGS: 86 20:19:01 -12.743588 0.081356 BFGS: 87 20:19:01 -12.753387 0.079808 BFGS: 88 20:19:01 -12.762846 0.078296 BFGS: 89 20:19:01 -12.771977 0.076819 BFGS: 90 20:19:01 -12.780793 0.075376 BFGS: 91 20:19:01 -12.789304 0.073965 BFGS: 92 20:19:01 -12.797521 0.072585 BFGS: 93 20:19:01 -12.805455 0.071236 BFGS: 94 20:19:01 -12.813115 0.069917 BFGS: 95 20:19:01 -12.820511 0.071215 BFGS: 96 20:19:02 -12.827653 0.072853 BFGS: 97 20:19:02 -12.834549 0.074391 BFGS: 98 20:19:02 -12.841208 0.075833 BFGS: 99 20:19:02 -12.847637 0.077183 BFGS: 100 20:19:02 -12.853970 0.078441 BFGS: 101 20:19:02 -12.861907 0.079416 BFGS: 102 20:19:02 -12.876610 0.124529 BFGS: 103 20:19:02 -12.908124 0.221621 BFGS: 104 20:19:02 -12.960040 0.304089 BFGS: 105 20:19:02 -12.998693 0.191185 BFGS: 106 20:19:02 -13.007426 0.342316 BFGS: 107 20:19:02 -13.016362 0.127548 BFGS: 108 20:19:02 -13.017285 0.079228 BFGS: 109 20:19:02 -13.019460 0.129782 BFGS: 110 20:19:02 -13.020840 0.203057 BFGS: 111 20:19:02 -13.022873 0.288151 BFGS: 112 20:19:02 -13.024321 0.344633 BFGS: 113 20:19:02 -13.025901 0.291734 BFGS: 114 20:19:02 -13.029855 0.088988 BFGS: 115 20:19:02 -13.030330 0.018490 BFGS: 116 20:19:02 -13.030349 0.000991 BFGS: 117 20:19:02 -13.030349 0.000003 BFGS: 118 20:19:02 -13.030349 0.000000 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