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 15:16:50 -32.960331 2.709152 BFGS: 1 15:16:50 -31.642402 11.421511 BFGS: 2 15:16:50 -33.048897 0.192079 BFGS: 3 15:16:50 -33.049449 0.052777 BFGS: 4 15:16:50 -33.049593 0.045827 BFGS: 5 15:16:50 -33.050445 0.176349 BFGS: 6 15:16:50 -33.052209 0.359465 BFGS: 7 15:16:50 -33.056625 0.643399 BFGS: 8 15:16:50 -33.061352 0.816531 BFGS: 9 15:16:50 -33.066601 0.931625 BFGS: 10 15:16:50 -33.072308 1.010866 BFGS: 11 15:16:50 -33.078405 1.064283 BFGS: 12 15:16:50 -33.084841 1.096733 BFGS: 13 15:16:50 -33.091580 1.110551 BFGS: 14 15:16:50 -33.098584 1.106685 BFGS: 15 15:16:50 -33.105813 1.085277 BFGS: 16 15:16:50 -33.113206 1.046024 BFGS: 17 15:16:50 -33.120678 0.988456 BFGS: 18 15:16:50 -33.128102 0.912224 BFGS: 19 15:16:51 -33.135303 0.817378 BFGS: 20 15:16:51 -33.142050 0.704599 BFGS: 21 15:16:51 -33.148066 0.575229 BFGS: 22 15:16:51 -33.153045 0.430904 BFGS: 23 15:16:51 -33.156670 0.272527 BFGS: 24 15:16:51 -33.158607 0.097425 BFGS: 25 15:16:51 -33.158823 0.012776 BFGS: 26 15:16:51 -33.158829 0.008682 BFGS: 27 15:16:51 -33.158849 0.025355 BFGS: 28 15:16:51 -33.158894 0.048790 BFGS: 29 15:16:51 -33.159009 0.084339 BFGS: 30 15:16:51 -33.159259 0.126493 BFGS: 31 15:16:51 -33.159695 0.152791 BFGS: 32 15:16:51 -33.160184 0.124403 BFGS: 33 15:16:51 -33.160463 0.051103 BFGS: 34 15:16:51 -33.160510 0.007028 BFGS: 35 15:16:51 -33.160512 0.000136 BFGS: 36 15:16:51 -33.160512 0.000062 BFGS: 37 15:16:51 -33.160512 0.000003 BFGS: 38 15:16:51 -33.160512 0.000000 BFGS: 39 15:16:51 -33.160512 0.000000 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.