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 16:44:58 -205.749245 0.598715 BFGS: 1 16:44:58 -205.840027 0.599062 BFGS: 2 16:44:58 -206.182891 0.594460 BFGS: 3 16:44:59 -206.347111 0.583144 BFGS: 4 16:44:59 -206.466115 0.568912 BFGS: 5 16:45:00 -206.597251 0.552750 BFGS: 6 16:45:01 -206.744089 0.604789 BFGS: 7 16:45:01 -206.901501 0.631202 BFGS: 8 16:45:02 -207.065985 0.629881 BFGS: 9 16:45:02 -207.239251 0.599314 BFGS: 10 16:45:03 -207.430547 0.539726 BFGS: 11 16:45:04 -207.650425 0.455212 BFGS: 12 16:45:04 -207.876512 0.373744 BFGS: 13 16:45:05 -207.966745 0.357167 BFGS: 14 16:45:05 -208.017155 0.354605 BFGS: 15 16:45:06 -208.101342 0.333530 BFGS: 16 16:45:06 -208.152031 0.302965 BFGS: 17 16:45:07 -208.174615 0.279515 BFGS: 18 16:45:07 -208.184477 0.269044 BFGS: 19 16:45:07 -208.196613 0.256574 BFGS: 20 16:45:08 -208.207125 0.244500 BFGS: 21 16:45:08 -208.214020 0.234788 BFGS: 22 16:45:08 -208.219141 0.225811 BFGS: 23 16:45:08 -208.226315 0.209264 BFGS: 24 16:45:09 -208.235481 0.181414 BFGS: 25 16:45:09 -208.243080 0.152048 BFGS: 26 16:45:10 -208.248702 0.121333 BFGS: 27 16:45:10 -208.251405 0.107141 BFGS: 28 16:45:10 -208.255195 0.089442 BFGS: 29 16:45:10 -208.260288 0.068868 BFGS: 30 16:45:11 -208.265508 0.071048 BFGS: 31 16:45:11 -208.268383 0.073012 BFGS: 32 16:45:11 -208.269066 0.072036 BFGS: 33 16:45:12 -208.269445 0.070350 BFGS: 34 16:45:13 -208.270180 0.066289 BFGS: 35 16:45:14 -208.271648 0.057148 BFGS: 36 16:45:14 -208.273985 0.041177 BFGS: 37 16:45:15 -208.276458 0.044237 BFGS: 38 16:45:15 -208.278095 0.036938 BFGS: 39 16:45:16 -208.278989 0.025787 BFGS: 40 16:45:16 -208.279589 0.019221 BFGS: 41 16:45:17 -208.279936 0.009334 BFGS: 42 16:45:17 -208.280032 0.002390 BFGS: 43 16:45:17 -208.280042 0.000460 BFGS: 44 16:45:17 -208.280042 0.000045 BFGS: 45 16:45:18 -208.280042 0.000003 BFGS: 46 16:45:18 -208.280042 0.000000 BFGS: 47 16:45:19 -208.280042 0.000000 BFGS: 48 16:45:19 -208.280042 0.000000 Minimization converged after 48 steps. Maximum force component: 1.5424944869229978e-09 eV/Angstrom Maximum stress component: 2.1789124059031116e-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 = [[7.53252600e-33 0.00000000e+00 6.84775091e-34] [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([[11.211393654102901, 1.133100576167477e-13, -3.885249230783255e-17], [-5.605696827051548, 9.709351716280702, 3.95613500148539e-17], [-8.97389422881047e-16, 3.757102123525957e-15, 4.911865069026251]]) forces = [[-1.96643176e-47 8.23286384e-47 1.07632731e-31] [ 5.89929527e-47 -2.46985915e-46 -3.22898194e-31] [-1.96643176e-47 8.23286384e-47 1.07632731e-31] [-1.84254795e-31 1.06379555e-31 -1.07632731e-31] [-6.14182649e-32 3.19138666e-31 1.00905686e-32] [-1.84254795e-31 1.06379555e-31 -1.07632731e-31] [-9.49090907e-10 1.23316132e-09 6.18183830e-10] [-5.93403580e-10 -1.43851750e-09 6.18183830e-10] [ 1.54249449e-09 2.05356174e-10 6.18183830e-10] [-9.49090907e-10 1.23316132e-09 6.18183830e-10] [-5.93403580e-10 -1.43851750e-09 6.18183830e-10] [ 1.54249449e-09 2.05356174e-10 6.18183830e-10] [-9.49090907e-10 1.23316132e-09 6.18183830e-10] [-5.93403580e-10 -1.43851750e-09 6.18183830e-10] [ 1.54249449e-09 2.05356174e-10 6.18183830e-10] [ 9.49090907e-10 -1.23316132e-09 -6.18183830e-10] [ 5.93403580e-10 1.43851750e-09 -6.18183830e-10] [-1.54249449e-09 -2.05356174e-10 -6.18183830e-10] [ 9.49090907e-10 -1.23316132e-09 -6.18183830e-10] [ 5.93403580e-10 1.43851750e-09 -6.18183830e-10] [-1.54249449e-09 -2.05356174e-10 -6.18183830e-10] [ 9.49090907e-10 -1.23316132e-09 -6.18183830e-10] [ 5.93403580e-10 1.43851750e-09 -6.18183830e-10] [-1.54249449e-09 -2.05356174e-10 -6.18183830e-10] [ 9.28437531e-10 4.28935159e-10 3.32132513e-10] [-8.35687510e-10 5.89582908e-10 3.32132513e-10] [-9.27500210e-11 -1.01851807e-09 3.32132513e-10] [ 9.28437531e-10 4.28935159e-10 3.32132513e-10] [-8.35687510e-10 5.89582908e-10 3.32132513e-10] [-9.27500210e-11 -1.01851807e-09 3.32132513e-10] [ 9.28437531e-10 4.28935159e-10 3.32132513e-10] [-8.35687510e-10 5.89582908e-10 3.32132513e-10] [-9.27500210e-11 -1.01851807e-09 3.32132513e-10] [-9.28437531e-10 -4.28935159e-10 -3.32132513e-10] [ 8.35687510e-10 -5.89582908e-10 -3.32132513e-10] [ 9.27500210e-11 1.01851807e-09 -3.32132513e-10] [-9.28437531e-10 -4.28935159e-10 -3.32132513e-10] [ 8.35687510e-10 -5.89582908e-10 -3.32132513e-10] [ 9.27500210e-11 1.01851807e-09 -3.32132513e-10] [-9.28437531e-10 -4.28935159e-10 -3.32132513e-10] [ 8.35687510e-10 -5.89582908e-10 -3.32132513e-10] [ 9.27500210e-11 1.01851807e-09 -3.32132513e-10]] stress = [-1.47590629e-11 -1.47590629e-11 -2.17891241e-11 7.77774298e-27 -4.00404211e-27 -7.35956315e-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