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: Sim_LAMMPS_MEAM_MaiselKoZhang_2017_VNiTi__SM_971529344487_000 ==== 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 16:24:31 -20.103456 0.7921 BFGS: 1 16:24:31 -20.126686 0.6740 BFGS: 2 16:24:32 -20.194425 0.4473 BFGS: 3 16:24:32 -20.208144 0.2925 BFGS: 4 16:24:32 -20.212966 0.2376 BFGS: 5 16:24:32 -20.231032 0.2254 BFGS: 6 16:24:32 -20.233060 0.1949 BFGS: 7 16:24:32 -20.234197 0.1603 BFGS: 8 16:24:32 -20.236648 0.1049 BFGS: 9 16:24:32 -20.238271 0.0924 BFGS: 10 16:24:32 -20.239170 0.1233 BFGS: 11 16:24:32 -20.239647 0.1299 BFGS: 12 16:24:32 -20.240423 0.1266 BFGS: 13 16:24:32 -20.241935 0.1054 BFGS: 14 16:24:32 -20.244148 0.1109 BFGS: 15 16:24:32 -20.245829 0.0941 BFGS: 16 16:24:32 -20.246574 0.0571 BFGS: 17 16:24:32 -20.246773 0.0369 BFGS: 18 16:24:32 -20.246946 0.0447 BFGS: 19 16:24:32 -20.247522 0.0705 BFGS: 20 16:24:32 -20.248382 0.0832 BFGS: 21 16:24:32 -20.249247 0.0630 BFGS: 22 16:24:32 -20.249666 0.0245 BFGS: 23 16:24:32 -20.249760 0.0017 BFGS: 24 16:24:32 -20.249762 0.0003 BFGS: 25 16:24:32 -20.249762 0.0000 BFGS: 26 16:24:32 -20.249762 0.0000 BFGS: 27 16:24:32 -20.249762 0.0000 BFGS: 28 16:24:32 -20.249762 0.0000 Minimization converged after 28 steps. Maximum force component: 8.571525416528614e-10 eV/Angstrom Maximum stress component: 4.2748382750271025e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ni', 'Ni', 'Ti', 'Ti'] basis = [[2.50000000e-01 1.67162644e-35 1.70427821e-01] [7.50000000e-01 9.56797300e-36 8.29572179e-01] [2.50000000e-01 5.00000000e-01 7.00803391e-01] [7.50000000e-01 5.00000000e-01 2.99196609e-01]] cellpar = Cell([[4.274729665843528, -1.0740237463392792e-35, 0.0], [8.823130304508637e-36, 2.809380665498293, 0.0], [0.0, 0.0, 4.501783904477633]]) forces = [[ 0.00000000e+00 0.00000000e+00 -8.57152542e-10] [ 0.00000000e+00 0.00000000e+00 8.57152542e-10] [ 0.00000000e+00 0.00000000e+00 3.10461327e-11] [ 0.00000000e+00 0.00000000e+00 -3.10461327e-11]] stress = [ 4.27483828e-10 3.24380432e-10 3.72447569e-10 0.00000000e+00 0.00000000e+00 -1.02636354e-33] energy per atom = -5.062440499623059 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0