element(s): ['Al', 'Ni', 'Ti'] AFLOW prototype label: A16B7C6_cF116_225_2f_ad_e Parameter names: ['a', 'x3', 'x4', 'x5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.8418', '0.68218994', '0.88117634', '0.66401866'] model name: MEAM_LAMMPS_KimKimJung_2017_NiAlTi__MO_478967255435_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Ni', 'Ni', 'Ti'] representative atom coordinates = [[0.88117634 0.88117634 0.88117634] [0.66401866 0.66401866 0.66401866] [0. 0. 0. ] [0. 0.25 0.25 ] [0.68218994 0. 0. ]] spacegroup = 225 cell = [[11.8418, 0, 0], [0, 11.8418, 0], [0, 0, 11.8418]] ========================================= Step Time Energy fmax BFGS: 0 13:48:14 -500.941387 0.7993 BFGS: 1 13:48:15 -501.331296 0.6513 BFGS: 2 13:48:15 -501.896826 0.2930 BFGS: 3 13:48:16 -501.961409 0.2897 BFGS: 4 13:48:16 -502.049137 0.2802 BFGS: 5 13:48:17 -502.053593 0.2784 BFGS: 6 13:48:18 -502.089224 0.2599 BFGS: 7 13:48:19 -502.114576 0.2422 BFGS: 8 13:48:20 -502.136749 0.2249 BFGS: 9 13:48:20 -502.158553 0.2078 BFGS: 10 13:48:21 -502.180967 0.1907 BFGS: 11 13:48:22 -502.204144 0.1737 BFGS: 12 13:48:22 -502.227894 0.1671 BFGS: 13 13:48:23 -502.251880 0.1587 BFGS: 14 13:48:23 -502.275678 0.1479 BFGS: 15 13:48:24 -502.298808 0.1350 BFGS: 16 13:48:25 -502.320746 0.1223 BFGS: 17 13:48:26 -502.340939 0.1123 BFGS: 18 13:48:27 -502.358817 0.0987 BFGS: 19 13:48:28 -502.373788 0.0815 BFGS: 20 13:48:30 -502.385224 0.0604 BFGS: 21 13:48:31 -502.392392 0.0347 BFGS: 22 13:48:31 -502.394340 0.0100 BFGS: 23 13:48:32 -502.394417 0.0063 BFGS: 24 13:48:33 -502.394489 0.0002 BFGS: 25 13:48:34 -502.394489 0.0000 BFGS: 26 13:48:34 -502.394489 0.0000 BFGS: 27 13:48:35 -502.394489 0.0000 BFGS: 28 13:48:35 -502.394489 0.0000 BFGS: 29 13:48:36 -502.394489 0.0000 Minimization converged after 29 steps. Maximum force component: 8.368330990544503e-10 eV/Angstrom Maximum stress component: 9.315397440295676e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ni', 'Ni', 'Ni', 'Ni', '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', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.88442453 0.88442453 0.88442453] [0.11557547 0.11557547 0.88442453] [0.11557547 0.88442453 0.11557547] [0.88442453 0.11557547 0.11557547] [0.88442453 0.88442453 0.11557547] [0.11557547 0.11557547 0.11557547] [0.88442453 0.11557547 0.88442453] [0.11557547 0.88442453 0.88442453] [0.88442453 0.38442453 0.38442453] [0.11557547 0.61557547 0.38442453] [0.11557547 0.38442453 0.61557547] [0.88442453 0.61557547 0.61557547] [0.88442453 0.38442453 0.61557547] [0.11557547 0.61557547 0.61557547] [0.88442453 0.61557547 0.38442453] [0.11557547 0.38442453 0.38442453] [0.38442453 0.88442453 0.38442453] [0.61557547 0.11557547 0.38442453] [0.61557547 0.88442453 0.61557547] [0.38442453 0.11557547 0.61557547] [0.38442453 0.88442453 0.61557547] [0.61557547 0.11557547 0.61557547] [0.38442453 0.11557547 0.38442453] [0.61557547 0.88442453 0.38442453] [0.38442453 0.38442453 0.88442453] [0.61557547 0.61557547 0.88442453] [0.61557547 0.38442453 0.11557547] [0.38442453 0.61557547 0.11557547] [0.38442453 0.38442453 0.11557547] [0.61557547 0.61557547 0.11557547] [0.38442453 0.61557547 0.88442453] [0.61557547 0.38442453 0.88442453] [0.66474784 0.66474784 0.66474784] [0.33525216 0.33525216 0.66474784] [0.33525216 0.66474784 0.33525216] [0.66474784 0.33525216 0.33525216] [0.66474784 0.66474784 0.33525216] [0.33525216 0.33525216 0.33525216] [0.66474784 0.33525216 0.66474784] [0.33525216 0.66474784 0.66474784] [0.66474784 0.16474784 0.16474784] [0.33525216 0.83525216 0.16474784] [0.33525216 0.16474784 0.83525216] [0.66474784 0.83525216 0.83525216] [0.66474784 0.16474784 0.83525216] [0.33525216 0.83525216 0.83525216] [0.66474784 0.83525216 0.16474784] [0.33525216 0.16474784 0.16474784] [0.16474784 0.66474784 0.16474784] [0.83525216 0.33525216 0.16474784] [0.83525216 0.66474784 0.83525216] [0.16474784 0.33525216 0.83525216] [0.16474784 0.66474784 0.83525216] [0.83525216 0.33525216 0.83525216] [0.16474784 0.33525216 0.16474784] [0.83525216 0.66474784 0.16474784] [0.16474784 0.16474784 0.66474784] [0.83525216 0.83525216 0.66474784] [0.83525216 0.16474784 0.33525216] [0.16474784 0.83525216 0.33525216] [0.16474784 0.16474784 0.33525216] [0.83525216 0.83525216 0.33525216] [0.16474784 0.83525216 0.66474784] [0.83525216 0.16474784 0.66474784] [1. 1. 1. ] [1. 0.5 0.5 ] [0.5 1. 0.5 ] [0.5 0.5 1. ] [1. 0.25 0.25 ] [1. 0.75 0.25 ] [1. 0.25 0.75 ] [1. 0.75 0.75 ] [0.25 1. 0.25 ] [0.25 1. 0.75 ] [0.75 1. 0.25 ] [0.75 1. 0.75 ] [0.25 0.25 1. ] [0.75 0.25 1. ] [0.25 0.75 1. ] [0.75 0.75 1. ] [0.25 0.5 0.75 ] [0.25 0.5 0.25 ] [0.75 0.5 0.75 ] [0.75 0.5 0.25 ] [0.25 0.75 0.5 ] [0.75 0.75 0.5 ] [0.25 0.25 0.5 ] [0.75 0.25 0.5 ] [0.5 0.25 0.75 ] [0.5 0.75 0.75 ] [0.5 0.25 0.25 ] [0.5 0.75 0.25 ] [0.68456702 1. 1. ] [0.31543298 1. 1. ] [1. 0.68456702 1. ] [1. 0.31543298 1. ] [1. 1. 0.68456702] [1. 1. 0.31543298] [0.68456702 0.5 0.5 ] [0.31543298 0.5 0.5 ] [1. 0.18456702 0.5 ] [1. 0.81543298 0.5 ] [1. 0.5 0.18456702] [1. 0.5 0.81543298] [0.18456702 1. 0.5 ] [0.81543298 1. 0.5 ] [0.5 0.68456702 0.5 ] [0.5 0.31543298 0.5 ] [0.5 1. 0.18456702] [0.5 1. 0.81543298] [0.18456702 0.5 1. ] [0.81543298 0.5 1. ] [0.5 0.18456702 1. ] [0.5 0.81543298 1. ] [0.5 0.5 0.68456702] [0.5 0.5 0.31543298]] cellpar = Cell([[11.931283282540583, 2.6686736641351323e-32, 1.0520683818747403e-32], [8.217013030388118e-32, 11.931283282540583, 7.722745566635963e-18], [-9.072176719783859e-32, 7.722745566636048e-18, 11.931283282540583]]) forces = [[ 2.59857029e-10 2.59857029e-10 2.59857029e-10] [-2.59857029e-10 -2.59857029e-10 2.59857029e-10] [-2.59857029e-10 2.59857029e-10 -2.59857029e-10] [ 2.59857029e-10 -2.59857029e-10 -2.59857029e-10] [ 2.59857029e-10 2.59857029e-10 -2.59857029e-10] [-2.59857029e-10 -2.59857029e-10 -2.59857029e-10] [ 2.59857029e-10 -2.59857029e-10 2.59857029e-10] [-2.59857029e-10 2.59857029e-10 2.59857029e-10] [ 2.59857029e-10 2.59857029e-10 2.59857029e-10] [-2.59857029e-10 -2.59857029e-10 2.59857029e-10] [-2.59857029e-10 2.59857029e-10 -2.59857029e-10] [ 2.59857029e-10 -2.59857029e-10 -2.59857029e-10] [ 2.59857029e-10 2.59857029e-10 -2.59857029e-10] [-2.59857029e-10 -2.59857029e-10 -2.59857029e-10] [ 2.59857029e-10 -2.59857029e-10 2.59857029e-10] [-2.59857029e-10 2.59857029e-10 2.59857029e-10] [ 2.59857029e-10 2.59857029e-10 2.59857029e-10] [-2.59857029e-10 -2.59857029e-10 2.59857029e-10] [-2.59857029e-10 2.59857029e-10 -2.59857029e-10] [ 2.59857029e-10 -2.59857029e-10 -2.59857029e-10] [ 2.59857029e-10 2.59857029e-10 -2.59857029e-10] [-2.59857029e-10 -2.59857029e-10 -2.59857029e-10] [ 2.59857029e-10 -2.59857029e-10 2.59857029e-10] [-2.59857029e-10 2.59857029e-10 2.59857029e-10] [ 2.59857029e-10 2.59857029e-10 2.59857029e-10] [-2.59857029e-10 -2.59857029e-10 2.59857029e-10] [-2.59857029e-10 2.59857029e-10 -2.59857029e-10] [ 2.59857029e-10 -2.59857029e-10 -2.59857029e-10] [ 2.59857029e-10 2.59857029e-10 -2.59857029e-10] [-2.59857029e-10 -2.59857029e-10 -2.59857029e-10] [ 2.59857029e-10 -2.59857029e-10 2.59857029e-10] [-2.59857029e-10 2.59857029e-10 2.59857029e-10] [-5.07049487e-10 -5.07049487e-10 -5.07049487e-10] [ 5.07049487e-10 5.07049487e-10 -5.07049487e-10] [ 5.07049487e-10 -5.07049487e-10 5.07049487e-10] [-5.07049487e-10 5.07049487e-10 5.07049487e-10] [-5.07049487e-10 -5.07049487e-10 5.07049487e-10] [ 5.07049487e-10 5.07049487e-10 5.07049487e-10] [-5.07049487e-10 5.07049487e-10 -5.07049487e-10] [ 5.07049487e-10 -5.07049487e-10 -5.07049487e-10] [-5.07049487e-10 -5.07049487e-10 -5.07049487e-10] [ 5.07049487e-10 5.07049487e-10 -5.07049487e-10] [ 5.07049487e-10 -5.07049487e-10 5.07049487e-10] [-5.07049487e-10 5.07049487e-10 5.07049487e-10] [-5.07049487e-10 -5.07049487e-10 5.07049487e-10] [ 5.07049487e-10 5.07049487e-10 5.07049487e-10] [-5.07049487e-10 5.07049487e-10 -5.07049487e-10] [ 5.07049487e-10 -5.07049487e-10 -5.07049487e-10] [-5.07049487e-10 -5.07049487e-10 -5.07049487e-10] [ 5.07049487e-10 5.07049487e-10 -5.07049487e-10] [ 5.07049487e-10 -5.07049487e-10 5.07049487e-10] [-5.07049487e-10 5.07049487e-10 5.07049487e-10] [-5.07049487e-10 -5.07049487e-10 5.07049487e-10] [ 5.07049487e-10 5.07049487e-10 5.07049487e-10] [-5.07049487e-10 5.07049487e-10 -5.07049487e-10] [ 5.07049487e-10 -5.07049487e-10 -5.07049487e-10] [-5.07049487e-10 -5.07049487e-10 -5.07049487e-10] [ 5.07049487e-10 5.07049487e-10 -5.07049487e-10] [ 5.07049487e-10 -5.07049487e-10 5.07049487e-10] [-5.07049487e-10 5.07049487e-10 5.07049487e-10] [-5.07049487e-10 -5.07049487e-10 5.07049487e-10] [ 5.07049487e-10 5.07049487e-10 5.07049487e-10] [-5.07049487e-10 5.07049487e-10 -5.07049487e-10] [ 5.07049487e-10 -5.07049487e-10 -5.07049487e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 4.53498888e-63 1.40936737e-31 -4.68767841e-31] [-1.22553684e-32 6.31151473e-31 1.96085894e-31] [-2.06213434e-63 -8.57875788e-32 1.93500778e-31] [-1.22553684e-32 1.99149736e-31 -1.83830526e-31] [-1.12136621e-30 6.12768420e-33 -7.10811367e-31] [-1.06621705e-30 6.12768420e-33 7.16939051e-31] [ 1.31132442e-30 -6.12768420e-33 -6.31151473e-31] [ 1.19489842e-30 -6.12768420e-33 3.30894947e-31] [ 1.96085894e-31 2.14468947e-31 -1.53192105e-32] [ 1.10298316e-31 4.47320947e-31 1.22553684e-32] [ 4.77959368e-31 -4.62640157e-31 1.22553684e-32] [-2.45107368e-32 -9.98812525e-31 -2.14468947e-32] [ 6.31151473e-31 -2.45107368e-32 2.51235052e-31] [ 7.95067025e-31 3.06384210e-32 3.37022631e-31] [-6.18130144e-31 1.83830526e-32 -2.51235052e-31] [-1.29906905e-30 -2.45107368e-32 1.16426000e-31] [-3.00256526e-31 -9.25280314e-31 -2.45107368e-32] [ 6.38811078e-31 -4.04427157e-31 6.12768420e-33] [-1.82298605e-31 4.53448631e-31 1.83830526e-32] [-5.47661775e-32 1.96085894e-31 -1.83830526e-32] [-1.22553684e-32 2.54911663e-30 1.71575158e-31] [-1.83830526e-32 -8.67450295e-31 4.22810210e-31] [-6.12768420e-33 1.43387810e-30 -7.10811367e-31] [-1.22553684e-32 -1.57481484e-30 -3.86044105e-31] [-8.36833099e-10 -1.83830526e-32 -7.37896870e-43] [ 8.36833099e-10 1.87174709e-42 2.45107368e-32] [-2.45107368e-32 -8.36833099e-10 -5.41680337e-28] [ 2.45107368e-32 8.36833099e-10 5.41698720e-28] [-2.45107368e-32 -5.41652763e-28 -8.36833099e-10] [ 2.45107368e-32 5.41668082e-28 8.36833099e-10] [-8.36833099e-10 -4.90214736e-32 4.90214736e-32] [ 8.36833099e-10 1.22553684e-32 -4.90214736e-32] [-1.22553684e-32 -8.36833099e-10 -5.41704848e-28] [ 5.76322623e-42 8.36833099e-10 5.41668082e-28] [-4.90214736e-32 -5.41606805e-28 -8.36833099e-10] [ 2.45107368e-32 5.41606805e-28 8.36833099e-10] [-8.36833099e-10 -7.35322104e-32 2.45107368e-32] [ 8.36833099e-10 -1.22553684e-32 -2.45107368e-32] [-6.12768421e-33 -8.36833099e-10 -5.41680337e-28] [-1.22553684e-32 8.36833099e-10 5.41680337e-28] [-4.90214736e-32 -5.41659656e-28 -8.36833099e-10] [-6.36301861e-42 5.41657358e-28 8.36833099e-10] [-8.36833099e-10 -7.35322104e-32 2.45107368e-32] [ 8.36833099e-10 -2.45107368e-32 -1.22553684e-32] [ 1.83830526e-32 -8.36833099e-10 -5.41723231e-28] [-2.45107368e-32 8.36833099e-10 5.41631316e-28] [-4.90214736e-32 -5.41631316e-28 -8.36833099e-10] [ 1.22553684e-32 5.41631316e-28 8.36833099e-10]] stress = [-9.31539744e-12 -9.31539744e-12 -9.31539744e-12 3.86032818e-27 2.16464236e-34 -6.98855795e-50] energy per atom = -4.330986973027404 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0