element(s): ['N'] AFLOW prototype label: A_cP8_198_2a Parameter names: ['a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.9467', '0.062777283', '0.95474'] model name: MEAM_LAMMPS_KimLee_2008_TiN__MO_070542625990_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['N', 'N'] representative atom coordinates = [[0.06277728 0.06277728 0.06277728] [0.95474 0.95474 0.95474 ]] spacegroup = 198 cell = [[5.9467, 0, 0], [0, 5.9467, 0], [0, 0, 5.9467]] ========================================= Step Time Energy fmax BFGS: 0 15:18:25 -36.252625 5.864990 BFGS: 1 15:18:25 -34.480103 23.945561 BFGS: 2 15:18:25 -36.994683 2.002749 BFGS: 3 15:18:25 -36.798250 2.744316 BFGS: 4 15:18:25 -37.107007 1.186329 BFGS: 5 15:18:25 -37.062471 2.183011 BFGS: 6 15:18:25 -37.170741 0.843281 BFGS: 7 15:18:25 -37.217406 0.668982 BFGS: 8 15:18:25 -37.302500 1.040272 BFGS: 9 15:18:25 -37.392654 1.219573 BFGS: 10 15:18:25 -37.481451 1.284139 BFGS: 11 15:18:25 -37.567306 1.295681 BFGS: 12 15:18:25 -37.649426 1.281389 BFGS: 13 15:18:25 -37.727508 1.254471 BFGS: 14 15:18:25 -37.801512 1.221562 BFGS: 15 15:18:25 -37.871527 1.186054 BFGS: 16 15:18:25 -37.937703 1.149707 BFGS: 17 15:18:25 -38.000215 1.113446 BFGS: 18 15:18:25 -38.059245 1.077759 BFGS: 19 15:18:25 -38.114976 1.042904 BFGS: 20 15:18:25 -38.167584 1.009011 BFGS: 21 15:18:25 -38.217238 0.976143 BFGS: 22 15:18:25 -38.264102 0.944319 BFGS: 23 15:18:25 -38.308329 0.913540 BFGS: 24 15:18:25 -38.350065 0.883791 BFGS: 25 15:18:25 -38.389448 0.855051 BFGS: 26 15:18:25 -38.426610 0.827294 BFGS: 27 15:18:25 -38.461673 0.800491 BFGS: 28 15:18:25 -38.494755 0.774607 BFGS: 29 15:18:25 -38.526168 0.740752 BFGS: 30 15:18:25 -38.557611 0.662544 BFGS: 31 15:18:25 -38.591164 0.504893 BFGS: 32 15:18:25 -38.619902 0.480609 BFGS: 33 15:18:25 -38.643528 0.337848 BFGS: 34 15:18:25 -38.665505 0.325455 BFGS: 35 15:18:25 -38.686251 0.328427 BFGS: 36 15:18:25 -38.705859 0.332412 BFGS: 37 15:18:25 -38.724396 0.335805 BFGS: 38 15:18:25 -38.741954 0.338666 BFGS: 39 15:18:25 -38.766289 0.358125 BFGS: 40 15:18:25 -38.842098 0.758045 BFGS: 41 15:18:25 -39.010967 0.960181 BFGS: 42 15:18:25 -39.039115 0.439485 BFGS: 43 15:18:25 -39.039181 0.419218 BFGS: 44 15:18:25 -39.040000 0.002759 BFGS: 45 15:18:25 -39.040000 0.000018 BFGS: 46 15:18:25 -39.040000 0.000000 Minimization converged after 46 steps. Maximum force component: 3.408652619422507e-10 eV/Angstrom Maximum stress component: 2.2192019556925895e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[0.0544104 0.0544104 0.0544104] [0.4455896 0.9455896 0.5544104] [0.9455896 0.5544104 0.4455896] [0.5544104 0.4455896 0.9455896] [0.9674998 0.9674998 0.9674998] [0.5325002 0.0325002 0.4674998] [0.0325002 0.4674998 0.5325002] [0.4674998 0.5325002 0.0325002]] cellpar = Cell([7.307340210723277, 7.307340210723277, 7.307340210723277]) forces = [[-3.40865262e-10 -3.40865262e-10 -3.40865262e-10] [ 3.40865262e-10 3.40865262e-10 -3.40865262e-10] [ 3.40865262e-10 -3.40865262e-10 3.40865262e-10] [-3.40865262e-10 3.40865262e-10 3.40865262e-10] [ 3.40865262e-10 3.40865262e-10 3.40865262e-10] [-3.40865262e-10 -3.40865262e-10 3.40865262e-10] [-3.40865262e-10 3.40865262e-10 -3.40865262e-10] [ 3.40865262e-10 -3.40865262e-10 -3.40865262e-10]] stress = [2.21920196e-12 2.21920196e-12 2.21920196e-12 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -4.880000013373638 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0