element(s): ['Ni', 'Ti'] AFLOW prototype label: AB_mP4_11_e_e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.8944', '0.815483', '0.6167661', '104.3487', '0.32841001', '0.92973088', '0.78444911', '0.62184599'] model name: MEAM_LAMMPS_KavousiNovakBaskes_2019_NiTi__MO_050461957184_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ni', 'Ti'] representative atom coordinates = [[0.07026912 0.25 0.32841001] [0.37815401 0.25 0.78444911]] spacegroup = 11 cell = [[3.0187, 0, 0], [0, 3.9913, 0], [1.212942751768, 0, 4.7417213373345]] ========================================= Step Time Energy fmax BFGS: 0 19:38:06 -19.721037 0.926599 BFGS: 1 19:38:06 -19.751041 0.814114 BFGS: 2 19:38:06 -19.837334 0.369573 BFGS: 3 19:38:06 -19.877475 0.373140 BFGS: 4 19:38:06 -19.884918 0.371484 BFGS: 5 19:38:06 -19.897977 0.323666 BFGS: 6 19:38:06 -19.908333 0.247969 BFGS: 7 19:38:06 -19.915566 0.296728 BFGS: 8 19:38:06 -19.923561 0.358941 BFGS: 9 19:38:06 -19.936935 0.363727 BFGS: 10 19:38:06 -19.949533 0.294035 BFGS: 11 19:38:06 -19.960755 0.222532 BFGS: 12 19:38:06 -19.966022 0.123412 BFGS: 13 19:38:06 -19.967777 0.128207 BFGS: 14 19:38:06 -19.969340 0.135312 BFGS: 15 19:38:06 -19.972305 0.137252 BFGS: 16 19:38:06 -19.975930 0.120052 BFGS: 17 19:38:06 -19.978706 0.135314 BFGS: 18 19:38:06 -19.980190 0.107039 BFGS: 19 19:38:06 -19.980817 0.063650 BFGS: 20 19:38:06 -19.981207 0.033686 BFGS: 21 19:38:06 -19.981426 0.027684 BFGS: 22 19:38:06 -19.981488 0.022343 BFGS: 23 19:38:06 -19.981515 0.017445 BFGS: 24 19:38:06 -19.981540 0.010368 BFGS: 25 19:38:06 -19.981554 0.006047 BFGS: 26 19:38:06 -19.981558 0.005756 BFGS: 27 19:38:06 -19.981560 0.005322 BFGS: 28 19:38:06 -19.981562 0.004173 BFGS: 29 19:38:06 -19.981564 0.002498 BFGS: 30 19:38:06 -19.981566 0.001662 BFGS: 31 19:38:06 -19.981566 0.000647 BFGS: 32 19:38:06 -19.981566 0.000543 BFGS: 33 19:38:06 -19.981566 0.000474 BFGS: 34 19:38:06 -19.981566 0.000262 BFGS: 35 19:38:06 -19.981566 0.000088 BFGS: 36 19:38:06 -19.981566 0.000022 BFGS: 37 19:38:06 -19.981566 0.000003 BFGS: 38 19:38:06 -19.981566 0.000000 BFGS: 39 19:38:06 -19.981566 0.000000 Minimization converged after 39 steps. Maximum force component: 3.4688135488471737e-09 eV/Angstrom Maximum stress component: 3.4168129648386e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ni', 'Ni', 'Ti', 'Ti'] basis = [[0.07408651 0.25 0.35182698] [0.92591349 0.75 0.64817302] [0.35260448 0.25 0.79479104] [0.64739552 0.75 0.20520896]] cellpar = Cell([[3.272148993861977, 4.518731230290809e-19, 0.11014298898405475], [4.918400615552022e-19, 3.7261801133479073, -4.165782406772774e-18], [1.4794163095200787, -4.398380193556421e-18, 4.709102937504529]]) forces = [[ 2.39783279e-09 -3.01579412e-27 3.46881355e-09] [-2.39783279e-09 3.01579412e-27 -3.46881355e-09] [ 3.00098805e-09 1.04743025e-27 -5.39589253e-10] [-3.00098805e-09 -1.04743025e-27 5.39589253e-10]] stress = [ 3.41681296e-10 3.28631297e-10 5.16302830e-11 -2.00208370e-29 7.09870432e-11 3.50584536e-30] energy per atom = -4.99539155165431 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB_mP4_11_e_e, while relaxed is AB_oC8_63_c_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.