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 16:04:23 -16.146989 2.204493 BFGS: 1 16:04:23 -16.103844 2.688202 BFGS: 2 16:04:23 -16.250012 0.053003 BFGS: 3 16:04:23 -16.250063 0.025164 BFGS: 4 16:04:23 -16.250077 0.021079 BFGS: 5 16:04:23 -16.250219 0.053461 BFGS: 6 16:04:23 -16.250465 0.098310 BFGS: 7 16:04:23 -16.251101 0.156938 BFGS: 8 16:04:23 -16.251901 0.169747 BFGS: 9 16:04:23 -16.252627 0.138992 BFGS: 10 16:04:23 -16.253120 0.074955 BFGS: 11 16:04:23 -16.253226 0.010555 BFGS: 12 16:04:23 -16.253235 0.011010 BFGS: 13 16:04:24 -16.253242 0.003327 BFGS: 14 16:04:24 -16.253242 0.003319 BFGS: 15 16:04:24 -16.253244 0.004921 BFGS: 16 16:04:24 -16.253246 0.010365 BFGS: 17 16:04:24 -16.253254 0.019745 BFGS: 18 16:04:24 -16.253271 0.032399 BFGS: 19 16:04:24 -16.253308 0.046232 BFGS: 20 16:04:24 -16.253363 0.050104 BFGS: 21 16:04:24 -16.253413 0.032582 BFGS: 22 16:04:24 -16.253432 0.008457 BFGS: 23 16:04:24 -16.253433 0.000441 BFGS: 24 16:04:25 -16.253433 0.000033 BFGS: 25 16:04:25 -16.253433 0.000005 BFGS: 26 16:04:25 -16.253433 0.000000 BFGS: 27 16:04:25 -16.253433 0.000000 Minimization converged after 27 steps. Maximum force component: 2.643902178203169e-09 eV/Angstrom Maximum stress component: 6.487838643470246e-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([[3.658159801962474, -9.36483041922784e-18, 8.902917536509695e-17], [-1.829079900981237, 3.168059319602555, 1.7701070472316683e-16], [5.27158944773477e-17, 1.2374865869925076e-15, 12.192750721217468]]) forces = [[ 1.14310277e-26 2.68339242e-25 2.64390218e-09] [-1.14310277e-26 -2.68339241e-25 -2.64390218e-09] [ 1.14310274e-26 2.68339242e-25 2.64390218e-09] [-1.14310277e-26 -2.68339242e-25 -2.64390218e-09] [ 1.14310277e-26 2.68339242e-25 2.64390218e-09] [-1.14310276e-26 -2.68339242e-25 -2.64390218e-09]] stress = [ 1.47023483e-11 1.47023483e-11 -6.48783864e-11 1.21357386e-27 8.81171677e-28 -6.75851875e-27] energy per atom = -2.6018239660344364 =============================================== ==== 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 16:04:27 -16.125625 2.194596 BFGS: 1 16:04:27 -16.082665 2.684596 BFGS: 2 16:04:27 -16.228072 0.078383 BFGS: 3 16:04:27 -16.228241 0.056180 BFGS: 4 16:04:27 -16.228689 0.076596 BFGS: 5 16:04:27 -16.229770 0.182986 BFGS: 6 16:04:28 -16.232343 0.328956 BFGS: 7 16:04:28 -16.236734 0.437685 BFGS: 8 16:04:28 -16.241235 0.450713 BFGS: 9 16:04:28 -16.245594 0.401170 BFGS: 10 16:04:28 -16.249312 0.309934 BFGS: 11 16:04:28 -16.251966 0.191492 BFGS: 12 16:04:28 -16.253295 0.055429 BFGS: 13 16:04:28 -16.253425 0.006816 BFGS: 14 16:04:28 -16.253425 0.002991 BFGS: 15 16:04:28 -16.253426 0.000482 BFGS: 16 16:04:28 -16.253426 0.000981 BFGS: 17 16:04:29 -16.253426 0.000949 BFGS: 18 16:04:29 -16.253426 0.000849 BFGS: 19 16:04:29 -16.253426 0.000667 BFGS: 20 16:04:29 -16.253426 0.000893 BFGS: 21 16:04:29 -16.253427 0.001747 BFGS: 22 16:04:29 -16.253428 0.002776 BFGS: 23 16:04:29 -16.253430 0.003410 BFGS: 24 16:04:29 -16.253432 0.002724 BFGS: 25 16:04:29 -16.253433 0.001056 BFGS: 26 16:04:29 -16.253433 0.000101 BFGS: 27 16:04:30 -16.253433 0.000016 BFGS: 28 16:04:30 -16.253433 0.000003 BFGS: 29 16:04:30 -16.253433 0.000000 BFGS: 30 16:04:30 -16.253433 0.000000 BFGS: 31 16:04:30 -16.253433 0.000000 Minimization converged after 31 steps. Maximum force component: 1.110237849147128e-09 eV/Angstrom Maximum stress component: 3.18379948545157e-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([[3.6581597998985975, 2.747093903397187e-18, 1.560703463694242e-16], [-1.8290798999492988, 3.168059317815185, 2.920746232255422e-16], [5.738316506851694e-17, 1.4492623478880894e-15, 12.192750721408743]]) forces = [[-5.22515093e-27 -1.31965784e-25 -1.11023785e-09] [ 5.22515126e-27 1.31965784e-25 1.11023785e-09] [-5.22515130e-27 -1.31965784e-25 -1.11023785e-09] [ 5.22515100e-27 1.31965784e-25 1.11023785e-09] [-5.22515100e-27 -1.31965784e-25 -1.11023785e-09] [ 5.22515124e-27 1.31965784e-25 1.11023785e-09]] stress = [ 1.03216909e-12 1.03216909e-12 3.18379949e-11 4.23370022e-29 -1.75482366e-29 4.72164450e-28] energy per atom = -2.601823966034438 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0