element(s): ['Ni', 'Ti'] AFLOW prototype label: AB_oP4_51_e_f Parameter names: ['a', 'b/a', 'c/a', 'z1', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.1599', '0.70806991', '1.0979591', '0.19117025', '0.73432722'] model name: MEAM_LAMMPS_MaiselKoZhang_2017_VNiTi__MO_744610363128_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ni', 'Ti'] representative atom coordinates = [[0.25 0. 0.19117025] [0.25 0.5 0.73432722]] spacegroup = 51 cell = [[4.1599, 0, 0], [0, 2.9455, 0], [0, 0, 4.5674]] ========================================= Step Time Energy fmax BFGS: 0 16:25:06 -20.103456 0.7921 BFGS: 1 16:25:06 -20.126686 0.6740 BFGS: 2 16:25:06 -20.194425 0.4473 BFGS: 3 16:25:06 -20.208144 0.2925 BFGS: 4 16:25:06 -20.212966 0.2376 BFGS: 5 16:25:06 -20.231032 0.2254 BFGS: 6 16:25:06 -20.233060 0.1949 BFGS: 7 16:25:06 -20.234197 0.1603 BFGS: 8 16:25:07 -20.236648 0.1049 BFGS: 9 16:25:07 -20.238271 0.0924 BFGS: 10 16:25:07 -20.239170 0.1233 BFGS: 11 16:25:07 -20.239647 0.1299 BFGS: 12 16:25:07 -20.240423 0.1266 BFGS: 13 16:25:07 -20.241935 0.1054 BFGS: 14 16:25:07 -20.244148 0.1109 BFGS: 15 16:25:07 -20.245829 0.0941 BFGS: 16 16:25:07 -20.246574 0.0571 BFGS: 17 16:25:07 -20.246773 0.0369 BFGS: 18 16:25:07 -20.246946 0.0447 BFGS: 19 16:25:07 -20.247522 0.0705 BFGS: 20 16:25:07 -20.248382 0.0832 BFGS: 21 16:25:07 -20.249247 0.0630 BFGS: 22 16:25:07 -20.249666 0.0245 BFGS: 23 16:25:07 -20.249760 0.0017 BFGS: 24 16:25:07 -20.249762 0.0003 BFGS: 25 16:25:07 -20.249762 0.0000 BFGS: 26 16:25:07 -20.249762 0.0000 BFGS: 27 16:25:07 -20.249762 0.0000 BFGS: 28 16:25:07 -20.249762 0.0000 Minimization converged after 28 steps. Maximum force component: 8.571457675576878e-10 eV/Angstrom Maximum stress component: 4.274862466707232e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ni', 'Ni', 'Ti', 'Ti'] basis = [[0.25 0. 0.17042782] [0.75 0. 0.82957218] [0.25 0.5 0.70080339] [0.75 0.5 0.29919661]] cellpar = Cell([[4.2747296658435605, -7.785489784943846e-37, 0.0], [2.4131325258724532e-36, 2.809380665498262, 0.0], [0.0, 0.0, 4.501783904477693]]) forces = [[ 1.31725278e-32 -2.39908927e-69 -8.57145768e-10] [-1.97587917e-32 3.59863390e-69 8.57145768e-10] [ 0.00000000e+00 0.00000000e+00 3.10432908e-11] [ 0.00000000e+00 0.00000000e+00 -3.10432908e-11]] stress = [ 4.27486247e-10 3.24382430e-10 3.72448811e-10 0.00000000e+00 0.00000000e+00 -2.56590885e-34] energy per atom = -5.062440499623061 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0