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_XiaoShiHao_2017_PHOC__SM_424780295507_000 ==== 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 15:57:22 -16.813227 2.2264 BFGS: 1 15:57:22 -16.771061 2.6787 BFGS: 2 15:57:22 -16.918509 0.1693 BFGS: 3 15:57:22 -16.919580 0.1693 BFGS: 4 15:57:22 -16.938823 0.3316 BFGS: 5 15:57:22 -16.956793 0.5150 BFGS: 6 15:57:22 -16.974893 0.6425 BFGS: 7 15:57:22 -16.993241 0.7313 BFGS: 8 15:57:22 -17.011756 0.7935 BFGS: 9 15:57:22 -17.030312 0.8355 BFGS: 10 15:57:22 -17.048755 0.8607 BFGS: 11 15:57:22 -17.066910 0.8712 BFGS: 12 15:57:22 -17.084577 0.8686 BFGS: 13 15:57:22 -17.101537 0.8534 BFGS: 14 15:57:22 -17.117546 0.8259 BFGS: 15 15:57:22 -17.132337 0.7856 BFGS: 16 15:57:22 -17.145614 0.7318 BFGS: 17 15:57:22 -17.157046 0.6623 BFGS: 18 15:57:22 -17.166262 0.5736 BFGS: 19 15:57:22 -17.172842 0.4580 BFGS: 20 15:57:22 -17.176313 0.2920 BFGS: 21 15:57:22 -17.177195 0.2112 BFGS: 22 15:57:22 -17.178683 0.0502 BFGS: 23 15:57:22 -17.178950 0.0752 BFGS: 24 15:57:22 -17.179061 0.0732 BFGS: 25 15:57:22 -17.179244 0.0655 BFGS: 26 15:57:22 -17.179692 0.0508 BFGS: 27 15:57:22 -17.180663 0.0338 BFGS: 28 15:57:22 -17.182311 0.0323 BFGS: 29 15:57:22 -17.184029 0.0206 BFGS: 30 15:57:22 -17.184749 0.0197 BFGS: 31 15:57:22 -17.184895 0.0120 BFGS: 32 15:57:22 -17.184917 0.0016 BFGS: 33 15:57:22 -17.184918 0.0001 BFGS: 34 15:57:23 -17.184918 0.0000 BFGS: 35 15:57:23 -17.184918 0.0000 Minimization converged after 35 steps. Maximum force component: 2.0825023643268167e-09 eV/Angstrom Maximum stress component: 1.055335868325235e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O'] basis = [[3.14438122e-17 6.28876245e-17 5.58387891e-01] [4.72597431e-17 2.18432350e-16 4.41612109e-01] [6.66666667e-01 3.33333333e-01 8.91721225e-01] [6.66666667e-01 3.33333333e-01 7.74945442e-01] [3.33333333e-01 6.66666667e-01 2.25054558e-01] [3.33333333e-01 6.66666667e-01 1.08278775e-01]] cellpar = Cell([[3.093351339617254, 1.2417612399485748e-16, -7.624531406347964e-16], [-1.546675669808627, 2.678920842939166, -1.946901597515258e-15], [-2.5211968637531692e-15, -7.79669807741622e-15, 10.8171271973556]]) forces = [[ 4.85378267e-25 1.50101241e-24 -2.08250236e-09] [-4.85378269e-25 -1.50101241e-24 2.08250236e-09] [ 4.85378267e-25 1.50101241e-24 -2.08250236e-09] [-4.85378267e-25 -1.50101241e-24 2.08250236e-09] [ 4.85378268e-25 1.50101241e-24 -2.08250236e-09] [-4.85378269e-25 -1.50101241e-24 2.08250236e-09]] stress = [ 5.17141340e-12 5.17141340e-12 -1.05533587e-11 -1.50996137e-26 1.53280852e-26 3.36138220e-27] energy per atom = -2.7570713351563785 =============================================== ==== 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 15:57:23 -16.931803 2.2153 BFGS: 1 15:57:23 -16.889687 2.6686 BFGS: 2 15:57:23 -17.035767 0.1521 BFGS: 3 15:57:24 -17.036662 0.1519 BFGS: 4 15:57:24 -17.053236 0.3708 BFGS: 5 15:57:24 -17.068132 0.5701 BFGS: 6 15:57:24 -17.083141 0.6828 BFGS: 7 15:57:24 -17.098258 0.7442 BFGS: 8 15:57:24 -17.113229 0.7695 BFGS: 9 15:57:24 -17.127740 0.7664 BFGS: 10 15:57:24 -17.141448 0.7388 BFGS: 11 15:57:24 -17.153988 0.6882 BFGS: 12 15:57:24 -17.164967 0.6138 BFGS: 13 15:57:24 -17.173940 0.5117 BFGS: 14 15:57:24 -17.180362 0.3720 BFGS: 15 15:57:24 -17.183409 0.1590 BFGS: 16 15:57:24 -17.183863 0.1025 BFGS: 17 15:57:24 -17.184256 0.0185 BFGS: 18 15:57:24 -17.184262 0.0184 BFGS: 19 15:57:24 -17.184874 0.0112 BFGS: 20 15:57:24 -17.184914 0.0024 BFGS: 21 15:57:24 -17.184917 0.0004 BFGS: 22 15:57:24 -17.184918 0.0001 BFGS: 23 15:57:24 -17.184918 0.0000 BFGS: 24 15:57:24 -17.184918 0.0000 BFGS: 25 15:57:24 -17.184918 0.0000 Minimization converged after 25 steps. Maximum force component: 1.8281986649472856e-10 eV/Angstrom Maximum stress component: 4.722326818690399e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 5.58387891e-01] [0.00000000e+00 7.44511949e-17 4.41612109e-01] [6.66666667e-01 3.33333333e-01 8.91721225e-01] [6.66666667e-01 3.33333333e-01 7.74945442e-01] [3.33333333e-01 6.66666667e-01 2.25054558e-01] [3.33333333e-01 6.66666667e-01 1.08278775e-01]] cellpar = Cell([[3.0933513391838563, -1.2115454928626612e-16, -4.698903803246944e-16], [-1.5466756695919281, 2.6789208425638322, -1.52984032179078e-15], [-1.931291854273166e-15, -6.688707624038746e-15, 10.817127204932387]]) forces = [[ 3.26406921e-26 1.13045600e-25 -1.82819866e-10] [-3.26406930e-26 -1.13045600e-25 1.82819866e-10] [ 3.26406919e-26 1.13045600e-25 -1.82819866e-10] [-3.26406920e-26 -1.13045600e-25 1.82819866e-10] [ 3.26406919e-26 1.13045601e-25 -1.82819866e-10] [-3.26406917e-26 -1.13045600e-25 1.82819866e-10]] stress = [-2.99415004e-13 -2.99415004e-13 4.72232682e-12 6.10367043e-27 -4.84040403e-27 3.30034308e-28] energy per atom = -2.7570713351563936 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0