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: Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_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 14:24:21 -32.960331 2.7092 BFGS: 1 14:24:21 -31.642402 11.4215 BFGS: 2 14:24:21 -33.048897 0.1921 BFGS: 3 14:24:21 -33.049449 0.0528 BFGS: 4 14:24:22 -33.049593 0.0458 BFGS: 5 14:24:22 -33.050445 0.1763 BFGS: 6 14:24:22 -33.052209 0.3595 BFGS: 7 14:24:22 -33.056625 0.6434 BFGS: 8 14:24:22 -33.061352 0.8165 BFGS: 9 14:24:22 -33.066601 0.9316 BFGS: 10 14:24:22 -33.072308 1.0109 BFGS: 11 14:24:22 -33.078405 1.0643 BFGS: 12 14:24:22 -33.084841 1.0967 BFGS: 13 14:24:22 -33.091580 1.1106 BFGS: 14 14:24:22 -33.098584 1.1067 BFGS: 15 14:24:22 -33.105813 1.0853 BFGS: 16 14:24:22 -33.113206 1.0460 BFGS: 17 14:24:22 -33.120678 0.9885 BFGS: 18 14:24:22 -33.128102 0.9122 BFGS: 19 14:24:22 -33.135303 0.8174 BFGS: 20 14:24:22 -33.142050 0.7046 BFGS: 21 14:24:22 -33.148066 0.5752 BFGS: 22 14:24:22 -33.153045 0.4309 BFGS: 23 14:24:22 -33.156670 0.2725 BFGS: 24 14:24:22 -33.158607 0.0974 BFGS: 25 14:24:22 -33.158823 0.0128 BFGS: 26 14:24:22 -33.158829 0.0087 BFGS: 27 14:24:22 -33.158849 0.0254 BFGS: 28 14:24:22 -33.158894 0.0488 BFGS: 29 14:24:22 -33.159009 0.0843 BFGS: 30 14:24:22 -33.159259 0.1265 BFGS: 31 14:24:22 -33.159695 0.1528 BFGS: 32 14:24:22 -33.160184 0.1244 BFGS: 33 14:24:22 -33.160463 0.0511 BFGS: 34 14:24:22 -33.160510 0.0070 BFGS: 35 14:24:22 -33.160512 0.0001 BFGS: 36 14:24:22 -33.160512 0.0001 BFGS: 37 14:24:22 -33.160512 0.0000 BFGS: 38 14:24:22 -33.160512 0.0000 BFGS: 39 14:24:22 -33.160512 0.0000 Minimization converged after 39 steps. Maximum force component: 2.0269652064283476e-11 eV/Angstrom Maximum stress component: 3.992761761136187e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[0.06040897 0.06040897 0.06040897] [0.43959103 0.93959103 0.56040897] [0.93959103 0.56040897 0.43959103] [0.56040897 0.43959103 0.93959103] [0.93959103 0.93959103 0.93959103] [0.56040897 0.06040897 0.43959103] [0.06040897 0.43959103 0.56040897] [0.43959103 0.56040897 0.06040897]] cellpar = Cell([5.2391585039690725, 5.2391585039690725, 5.2391585039690725]) forces = [[ 1.22612135e-11 1.22612135e-11 1.22612135e-11] [-1.22612135e-11 -1.22612135e-11 1.22612135e-11] [-1.22612135e-11 1.22612135e-11 -1.22612135e-11] [ 1.22612135e-11 -1.22612135e-11 -1.22612135e-11] [-2.02696521e-11 -2.02696521e-11 -2.02696521e-11] [ 2.02696521e-11 2.02696521e-11 -2.02696521e-11] [ 2.02696521e-11 -2.02696521e-11 2.02696521e-11] [-2.02696521e-11 2.02696521e-11 2.02696521e-11]] stress = [-3.99276176e-13 -3.99276176e-13 -3.99276176e-13 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -4.056965662557744 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_cP8_198_2a, while relaxed is A_cP8_205_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.