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_002 ==== 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 14:24:04 -36.252625 5.8650 BFGS: 1 14:24:04 -34.480103 23.9456 BFGS: 2 14:24:04 -36.994683 2.0027 BFGS: 3 14:24:04 -36.798250 2.7443 BFGS: 4 14:24:04 -37.107007 1.1863 BFGS: 5 14:24:04 -37.062471 2.1830 BFGS: 6 14:24:04 -37.170741 0.8433 BFGS: 7 14:24:04 -37.217406 0.6690 BFGS: 8 14:24:04 -37.302500 1.0403 BFGS: 9 14:24:04 -37.392654 1.2196 BFGS: 10 14:24:04 -37.481451 1.2841 BFGS: 11 14:24:04 -37.567306 1.2957 BFGS: 12 14:24:04 -37.649426 1.2814 BFGS: 13 14:24:04 -37.727508 1.2545 BFGS: 14 14:24:04 -37.801512 1.2216 BFGS: 15 14:24:04 -37.871527 1.1861 BFGS: 16 14:24:04 -37.937703 1.1497 BFGS: 17 14:24:04 -38.000215 1.1134 BFGS: 18 14:24:04 -38.059245 1.0778 BFGS: 19 14:24:04 -38.114976 1.0429 BFGS: 20 14:24:04 -38.167584 1.0090 BFGS: 21 14:24:04 -38.217238 0.9761 BFGS: 22 14:24:04 -38.264102 0.9443 BFGS: 23 14:24:04 -38.308329 0.9135 BFGS: 24 14:24:04 -38.350065 0.8838 BFGS: 25 14:24:04 -38.389448 0.8551 BFGS: 26 14:24:04 -38.426610 0.8273 BFGS: 27 14:24:04 -38.461673 0.8005 BFGS: 28 14:24:04 -38.494755 0.7746 BFGS: 29 14:24:04 -38.526168 0.7408 BFGS: 30 14:24:04 -38.557611 0.6625 BFGS: 31 14:24:04 -38.591164 0.5049 BFGS: 32 14:24:04 -38.619902 0.4806 BFGS: 33 14:24:04 -38.643528 0.3378 BFGS: 34 14:24:04 -38.665505 0.3255 BFGS: 35 14:24:04 -38.686251 0.3284 BFGS: 36 14:24:04 -38.705859 0.3324 BFGS: 37 14:24:04 -38.724396 0.3358 BFGS: 38 14:24:04 -38.741954 0.3387 BFGS: 39 14:24:04 -38.766289 0.3581 BFGS: 40 14:24:04 -38.842098 0.7580 BFGS: 41 14:24:04 -39.010967 0.9602 BFGS: 42 14:24:04 -39.039115 0.4395 BFGS: 43 14:24:04 -39.039181 0.4192 BFGS: 44 14:24:04 -39.040000 0.0028 BFGS: 45 14:24:04 -39.040000 0.0000 BFGS: 46 14:24:04 -39.040000 0.0000 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