element(s): ['Ni', 'Ti'] AFLOW prototype label: A4B3_hR14_148_abf_f Parameter names: ['a', 'c/a', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.319321', '0.4471723', '0.58019986', '0.058593312', '0.74084837', '0.23942938', '0.10580531', '0.5000153'] model name: MEAM_LAMMPS_KimKimJung_2017_NiAlTi__MO_478967255435_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ni', 'Ni', 'Ni', 'Ti'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.5 ] [0.12031935 0.71903214 0.45988051] [0.95767938 0.7817347 0.28175 ]] spacegroup = 148 cell = [[11.3193, 0, 0], [-5.65965, 9.8028013530572, 0], [0, 0, 5.0617]] ========================================= Step Time Energy fmax BFGS: 0 18:31:18 -205.749245 0.5987 BFGS: 1 18:31:18 -205.840027 0.5991 BFGS: 2 18:31:18 -206.182891 0.5945 BFGS: 3 18:31:18 -206.347111 0.5831 BFGS: 4 18:31:18 -206.466115 0.5689 BFGS: 5 18:31:18 -206.597251 0.5528 BFGS: 6 18:31:18 -206.744089 0.6048 BFGS: 7 18:31:18 -206.901501 0.6312 BFGS: 8 18:31:18 -207.065985 0.6299 BFGS: 9 18:31:18 -207.239251 0.5993 BFGS: 10 18:31:18 -207.430547 0.5397 BFGS: 11 18:31:18 -207.650425 0.4552 BFGS: 12 18:31:18 -207.876512 0.3737 BFGS: 13 18:31:18 -207.966745 0.3572 BFGS: 14 18:31:18 -208.017155 0.3546 BFGS: 15 18:31:18 -208.101342 0.3335 BFGS: 16 18:31:18 -208.152031 0.3030 BFGS: 17 18:31:18 -208.174615 0.2795 BFGS: 18 18:31:18 -208.184477 0.2690 BFGS: 19 18:31:18 -208.196613 0.2566 BFGS: 20 18:31:18 -208.207125 0.2445 BFGS: 21 18:31:18 -208.214020 0.2348 BFGS: 22 18:31:18 -208.219141 0.2258 BFGS: 23 18:31:18 -208.226315 0.2093 BFGS: 24 18:31:18 -208.235481 0.1814 BFGS: 25 18:31:18 -208.243080 0.1520 BFGS: 26 18:31:18 -208.248702 0.1213 BFGS: 27 18:31:18 -208.251405 0.1071 BFGS: 28 18:31:18 -208.255195 0.0894 BFGS: 29 18:31:18 -208.260288 0.0689 BFGS: 30 18:31:18 -208.265508 0.0710 BFGS: 31 18:31:18 -208.268383 0.0730 BFGS: 32 18:31:18 -208.269066 0.0720 BFGS: 33 18:31:18 -208.269445 0.0704 BFGS: 34 18:31:18 -208.270180 0.0663 BFGS: 35 18:31:18 -208.271648 0.0571 BFGS: 36 18:31:18 -208.273985 0.0412 BFGS: 37 18:31:18 -208.276458 0.0442 BFGS: 38 18:31:18 -208.278095 0.0369 BFGS: 39 18:31:18 -208.278989 0.0258 BFGS: 40 18:31:18 -208.279589 0.0192 BFGS: 41 18:31:18 -208.279936 0.0093 BFGS: 42 18:31:18 -208.280032 0.0024 BFGS: 43 18:31:18 -208.280042 0.0005 BFGS: 44 18:31:18 -208.280042 0.0000 BFGS: 45 18:31:18 -208.280042 0.0000 BFGS: 46 18:31:18 -208.280042 0.0000 BFGS: 47 18:31:18 -208.280042 0.0000 BFGS: 48 18:31:19 -208.280042 0.0000 Minimization converged after 48 steps. Maximum force component: 1.5424979174545415e-09 eV/Angstrom Maximum stress component: 2.1788798062019515e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.00000000e+00 0.00000000e+00 5.01318281e-32] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [0.00000000e+00 1.00000000e+00 5.00000000e-01] [6.66666667e-01 3.33333333e-01 8.33333333e-01] [3.33333333e-01 6.66666667e-01 1.66666667e-01] [1.20541360e-01 7.13858388e-01 4.19313688e-01] [2.86141612e-01 4.06682972e-01 4.19313688e-01] [5.93317028e-01 8.79458640e-01 4.19313688e-01] [7.87208027e-01 4.71917209e-02 7.52647022e-01] [9.52808279e-01 7.40016306e-01 7.52647022e-01] [2.59983694e-01 2.12791973e-01 7.52647022e-01] [4.53874693e-01 3.80525054e-01 8.59803551e-02] [6.19474946e-01 7.33496391e-02 8.59803551e-02] [9.26650361e-01 5.46125307e-01 8.59803551e-02] [8.79458640e-01 2.86141612e-01 5.80686312e-01] [7.13858388e-01 5.93317028e-01 5.80686312e-01] [4.06682972e-01 1.20541360e-01 5.80686312e-01] [5.46125307e-01 6.19474946e-01 9.14019645e-01] [3.80525054e-01 9.26650361e-01 9.14019645e-01] [7.33496391e-02 4.53874693e-01 9.14019645e-01] [2.12791973e-01 9.52808279e-01 2.47352978e-01] [4.71917209e-02 2.59983694e-01 2.47352978e-01] [7.40016306e-01 7.87208027e-01 2.47352978e-01] [9.57814865e-01 7.83916923e-01 2.46193005e-01] [2.16083077e-01 1.73897941e-01 2.46193005e-01] [8.26102059e-01 4.21851354e-02 2.46193005e-01] [6.24481531e-01 1.17250257e-01 5.79526339e-01] [8.82749743e-01 5.07231275e-01 5.79526339e-01] [4.92768725e-01 3.75518469e-01 5.79526339e-01] [2.91148198e-01 4.50583590e-01 9.12859672e-01] [5.49416410e-01 8.40564608e-01 9.12859672e-01] [1.59435392e-01 7.08851802e-01 9.12859672e-01] [4.21851354e-02 2.16083077e-01 7.53806995e-01] [7.83916923e-01 8.26102059e-01 7.53806995e-01] [1.73897941e-01 9.57814865e-01 7.53806995e-01] [7.08851802e-01 5.49416410e-01 8.71403279e-02] [4.50583590e-01 1.59435392e-01 8.71403279e-02] [8.40564608e-01 2.91148198e-01 8.71403279e-02] [3.75518469e-01 8.82749743e-01 4.20473661e-01] [1.17250257e-01 4.92768725e-01 4.20473661e-01] [5.07231275e-01 6.24481531e-01 4.20473661e-01]] cellpar = Cell([[11.211393654102906, 9.813384116714981e-14, -3.8852492307820153e-17], [-5.6056968270515375, 9.709351716280711, 3.956135001484796e-17], [-8.973894228810461e-16, 3.757102123525953e-15, 4.911865069026251]]) forces = [[-3.07091325e-32 -1.04141163e-46 2.15265462e-31] [ 3.07091325e-32 -1.42844752e-46 -5.38163656e-31] [-3.93286351e-47 1.64657277e-46 2.15265462e-31] [-1.44908719e-31 1.44609708e-31 -1.07632731e-31] [ 6.14182649e-32 -2.12759111e-31 -6.54058314e-49] [-6.14182649e-32 1.06379555e-31 -1.07632731e-31] [-9.49093131e-10 1.23316400e-09 6.18183486e-10] [-5.93404787e-10 -1.43852076e-09 6.18183486e-10] [ 1.54249792e-09 2.05356761e-10 6.18183486e-10] [-9.49093131e-10 1.23316400e-09 6.18183486e-10] [-5.93404787e-10 -1.43852076e-09 6.18183486e-10] [ 1.54249792e-09 2.05356761e-10 6.18183486e-10] [-9.49093131e-10 1.23316400e-09 6.18183486e-10] [-5.93404787e-10 -1.43852076e-09 6.18183486e-10] [ 1.54249792e-09 2.05356761e-10 6.18183486e-10] [ 9.49093131e-10 -1.23316400e-09 -6.18183486e-10] [ 5.93404787e-10 1.43852076e-09 -6.18183486e-10] [-1.54249792e-09 -2.05356761e-10 -6.18183486e-10] [ 9.49093131e-10 -1.23316400e-09 -6.18183486e-10] [ 5.93404787e-10 1.43852076e-09 -6.18183486e-10] [-1.54249792e-09 -2.05356761e-10 -6.18183486e-10] [ 9.49093131e-10 -1.23316400e-09 -6.18183486e-10] [ 5.93404787e-10 1.43852076e-09 -6.18183486e-10] [-1.54249792e-09 -2.05356761e-10 -6.18183486e-10] [ 9.28443181e-10 4.28935587e-10 3.32131121e-10] [-8.35690705e-10 5.89587587e-10 3.32131121e-10] [-9.27524751e-11 -1.01852317e-09 3.32131121e-10] [ 9.28443181e-10 4.28935587e-10 3.32131121e-10] [-8.35690705e-10 5.89587587e-10 3.32131121e-10] [-9.27524751e-11 -1.01852317e-09 3.32131121e-10] [ 9.28443181e-10 4.28935587e-10 3.32131121e-10] [-8.35690705e-10 5.89587587e-10 3.32131121e-10] [-9.27524751e-11 -1.01852317e-09 3.32131121e-10] [-9.28443181e-10 -4.28935587e-10 -3.32131121e-10] [ 8.35690705e-10 -5.89587587e-10 -3.32131121e-10] [ 9.27524751e-11 1.01852317e-09 -3.32131121e-10] [-9.28443181e-10 -4.28935587e-10 -3.32131121e-10] [ 8.35690705e-10 -5.89587587e-10 -3.32131121e-10] [ 9.27524751e-11 1.01852317e-09 -3.32131121e-10] [-9.28443181e-10 -4.28935587e-10 -3.32131121e-10] [ 8.35690705e-10 -5.89587587e-10 -3.32131121e-10] [ 9.27524751e-11 1.01852317e-09 -3.32131121e-10]] stress = [-1.47583662e-11 -1.47583662e-11 -2.17887981e-11 7.77726174e-27 -4.00389528e-27 2.09632949e-27] energy per atom = -4.959048628263069 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0