element(s): ['O'] AFLOW prototype label: A_hR2_166_c Parameter names: ['a', 'c/a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['3.6456414', '3.197122', '0.052910347'] Parameter values for parameter set 1: ['3.4437661', '3.3578167', '0.053331807'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0. 0. 0.55291035]] spacegroup = 166 cell = [[3.6456, 0, 0], [-1.8228, 3.1571822120365, 0], [0, 0, 11.6556]] ========================================= Step Time Energy fmax BFGS: 0 15:57:23 -16.146989 2.2045 BFGS: 1 15:57:23 -16.103844 2.6882 BFGS: 2 15:57:23 -16.250012 0.0530 BFGS: 3 15:57:23 -16.250063 0.0252 BFGS: 4 15:57:23 -16.250077 0.0211 BFGS: 5 15:57:23 -16.250219 0.0535 BFGS: 6 15:57:23 -16.250465 0.0983 BFGS: 7 15:57:23 -16.251101 0.1569 BFGS: 8 15:57:23 -16.251901 0.1697 BFGS: 9 15:57:23 -16.252627 0.1390 BFGS: 10 15:57:23 -16.253120 0.0750 BFGS: 11 15:57:23 -16.253226 0.0106 BFGS: 12 15:57:23 -16.253235 0.0110 BFGS: 13 15:57:23 -16.253242 0.0033 BFGS: 14 15:57:23 -16.253242 0.0033 BFGS: 15 15:57:23 -16.253244 0.0049 BFGS: 16 15:57:23 -16.253246 0.0104 BFGS: 17 15:57:23 -16.253254 0.0197 BFGS: 18 15:57:23 -16.253271 0.0324 BFGS: 19 15:57:23 -16.253308 0.0462 BFGS: 20 15:57:23 -16.253363 0.0501 BFGS: 21 15:57:23 -16.253413 0.0326 BFGS: 22 15:57:23 -16.253432 0.0085 BFGS: 23 15:57:23 -16.253433 0.0004 BFGS: 24 15:57:23 -16.253433 0.0000 BFGS: 25 15:57:23 -16.253433 0.0000 BFGS: 26 15:57:23 -16.253433 0.0000 BFGS: 27 15:57:23 -16.253433 0.0000 Minimization converged after 27 steps. Maximum force component: 2.6439754681424833e-09 eV/Angstrom Maximum stress component: 6.488032479019281e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O'] basis = [[3.14438122e-17 6.28876245e-17 5.51851833e-01] [4.72597431e-17 2.18432350e-16 4.48148167e-01] [6.66666667e-01 3.33333333e-01 8.85185166e-01] [6.66666667e-01 3.33333333e-01 7.81481500e-01] [3.33333333e-01 6.66666667e-01 2.18518500e-01] [3.33333333e-01 6.66666667e-01 1.14814834e-01]] cellpar = Cell([[3.6581598019624733, 5.4927384213274725e-18, 8.902917536509533e-17], [-1.8290799009812366, 3.1680593196025555, 1.7701070472316353e-16], [5.271589447734124e-17, 1.2374865869924886e-15, 12.192750721217486]]) forces = [[ 1.14313443e-26 2.68346680e-25 2.64397547e-09] [-1.14313443e-26 -2.68346680e-25 -2.64397547e-09] [ 1.14313443e-26 2.68346680e-25 2.64397547e-09] [-1.14313443e-26 -2.68346680e-25 -2.64397547e-09] [ 1.14313443e-26 2.68346680e-25 2.64397547e-09] [-1.14313443e-26 -2.68346680e-25 -2.64397547e-09]] stress = [ 1.47023509e-11 1.47023509e-11 -6.48803248e-11 1.21365464e-27 8.81199891e-28 2.16196831e-27] energy per atom = -2.6018239660344373 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0. 0. 0.55333181]] spacegroup = 166 cell = [[3.4438, 0, 0], [-1.7219, 2.9824182855528, 0], [0, 0, 11.5635]] ========================================= Step Time Energy fmax BFGS: 0 15:57:24 -16.125625 2.1946 BFGS: 1 15:57:24 -16.082665 2.6846 BFGS: 2 15:57:24 -16.228072 0.0784 BFGS: 3 15:57:24 -16.228241 0.0562 BFGS: 4 15:57:24 -16.228689 0.0766 BFGS: 5 15:57:24 -16.229770 0.1830 BFGS: 6 15:57:24 -16.232343 0.3290 BFGS: 7 15:57:24 -16.236734 0.4377 BFGS: 8 15:57:24 -16.241235 0.4507 BFGS: 9 15:57:24 -16.245594 0.4012 BFGS: 10 15:57:24 -16.249312 0.3099 BFGS: 11 15:57:24 -16.251966 0.1915 BFGS: 12 15:57:24 -16.253295 0.0554 BFGS: 13 15:57:24 -16.253425 0.0068 BFGS: 14 15:57:24 -16.253425 0.0030 BFGS: 15 15:57:24 -16.253426 0.0005 BFGS: 16 15:57:24 -16.253426 0.0010 BFGS: 17 15:57:24 -16.253426 0.0009 BFGS: 18 15:57:24 -16.253426 0.0008 BFGS: 19 15:57:24 -16.253426 0.0007 BFGS: 20 15:57:24 -16.253426 0.0009 BFGS: 21 15:57:24 -16.253427 0.0017 BFGS: 22 15:57:24 -16.253428 0.0028 BFGS: 23 15:57:25 -16.253430 0.0034 BFGS: 24 15:57:25 -16.253432 0.0027 BFGS: 25 15:57:25 -16.253433 0.0011 BFGS: 26 15:57:25 -16.253433 0.0001 BFGS: 27 15:57:25 -16.253433 0.0000 BFGS: 28 15:57:25 -16.253433 0.0000 BFGS: 29 15:57:25 -16.253433 0.0000 BFGS: 30 15:57:25 -16.253433 0.0000 BFGS: 31 15:57:25 -16.253433 0.0000 Minimization converged after 31 steps. Maximum force component: 1.1102211772101634e-09 eV/Angstrom Maximum stress component: 3.183749678502999e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 5.51851833e-01] [0.00000000e+00 7.44511949e-17 4.48148167e-01] [6.66666667e-01 3.33333333e-01 8.85185166e-01] [6.66666667e-01 3.33333333e-01 7.81481500e-01] [3.33333333e-01 6.66666667e-01 2.18518500e-01] [3.33333333e-01 6.66666667e-01 1.14814834e-01]] cellpar = Cell([[3.6581597998985966, 3.361313745265842e-17, 1.560703463694238e-16], [-1.8290798999492983, 3.1680593178151844, 2.920746232255426e-16], [5.738316506851774e-17, 1.449262347888093e-15, 12.192750721408723]]) forces = [[-5.22507242e-27 -1.31963802e-25 -1.11022118e-09] [ 5.22507258e-27 1.31963802e-25 1.11022118e-09] [-5.22507246e-27 -1.31963803e-25 -1.11022118e-09] [ 5.22507258e-27 1.31963802e-25 1.11022118e-09] [-5.22507246e-27 -1.31963803e-25 -1.11022118e-09] [ 5.22507262e-27 1.31963803e-25 1.11022118e-09]] stress = [ 1.03215965e-12 1.03215965e-12 3.18374968e-11 4.23355423e-29 -1.75479936e-29 2.21350370e-28] energy per atom = -2.601823966034439 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0