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_ChenowethVanDuinGoddard_2008_CHO__SM_584143153761_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 15:04:31 -16.146989 2.204493 BFGS: 1 15:04:31 -16.103844 2.688202 BFGS: 2 15:04:31 -16.250012 0.053003 BFGS: 3 15:04:31 -16.250063 0.025164 BFGS: 4 15:04:31 -16.250077 0.021079 BFGS: 5 15:04:31 -16.250219 0.053461 BFGS: 6 15:04:31 -16.250465 0.098310 BFGS: 7 15:04:31 -16.251101 0.156938 BFGS: 8 15:04:31 -16.251901 0.169747 BFGS: 9 15:04:31 -16.252627 0.138992 BFGS: 10 15:04:31 -16.253120 0.074955 BFGS: 11 15:04:31 -16.253226 0.010555 BFGS: 12 15:04:31 -16.253235 0.011010 BFGS: 13 15:04:31 -16.253242 0.003327 BFGS: 14 15:04:31 -16.253242 0.003319 BFGS: 15 15:04:31 -16.253244 0.004921 BFGS: 16 15:04:31 -16.253246 0.010365 BFGS: 17 15:04:31 -16.253254 0.019745 BFGS: 18 15:04:31 -16.253271 0.032399 BFGS: 19 15:04:31 -16.253308 0.046232 BFGS: 20 15:04:31 -16.253363 0.050104 BFGS: 21 15:04:31 -16.253413 0.032582 BFGS: 22 15:04:31 -16.253432 0.008457 BFGS: 23 15:04:31 -16.253433 0.000441 BFGS: 24 15:04:31 -16.253433 0.000033 BFGS: 25 15:04:32 -16.253433 0.000005 BFGS: 26 15:04:32 -16.253433 0.000000 BFGS: 27 15:04:32 -16.253433 0.000000 Minimization converged after 27 steps. Maximum force component: 2.6438475981457603e-09 eV/Angstrom Maximum stress component: 6.487708239762221e-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([[3.658159801962472, 5.149136987354448e-18, 8.902917536509992e-17], [-1.829079900981236, 3.168059319602556, 1.770107047231717e-16], [5.2715894477355944e-17, 1.2374865869925336e-15, 12.192750721217502]]) forces = [[ 1.14307914e-26 2.68333702e-25 2.64384760e-09] [-1.14307916e-26 -2.68333702e-25 -2.64384760e-09] [ 1.14307914e-26 2.68333702e-25 2.64384760e-09] [-1.14307914e-26 -2.68333702e-25 -2.64384760e-09] [ 1.14307912e-26 2.68333702e-25 2.64384760e-09] [-1.14307914e-26 -2.68333702e-25 -2.64384760e-09]] stress = [ 1.47023529e-11 1.47023529e-11 -6.48770824e-11 1.21351822e-27 8.81151194e-28 -7.10320795e-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 15:04:32 -16.125625 2.194596 BFGS: 1 15:04:32 -16.082665 2.684596 BFGS: 2 15:04:33 -16.228072 0.078383 BFGS: 3 15:04:33 -16.228241 0.056180 BFGS: 4 15:04:33 -16.228689 0.076596 BFGS: 5 15:04:33 -16.229770 0.182986 BFGS: 6 15:04:33 -16.232343 0.328956 BFGS: 7 15:04:33 -16.236734 0.437685 BFGS: 8 15:04:33 -16.241235 0.450713 BFGS: 9 15:04:33 -16.245594 0.401170 BFGS: 10 15:04:33 -16.249312 0.309934 BFGS: 11 15:04:33 -16.251966 0.191492 BFGS: 12 15:04:33 -16.253295 0.055429 BFGS: 13 15:04:33 -16.253425 0.006816 BFGS: 14 15:04:33 -16.253425 0.002991 BFGS: 15 15:04:33 -16.253426 0.000482 BFGS: 16 15:04:33 -16.253426 0.000981 BFGS: 17 15:04:33 -16.253426 0.000949 BFGS: 18 15:04:33 -16.253426 0.000849 BFGS: 19 15:04:33 -16.253426 0.000667 BFGS: 20 15:04:33 -16.253426 0.000893 BFGS: 21 15:04:33 -16.253427 0.001747 BFGS: 22 15:04:33 -16.253428 0.002776 BFGS: 23 15:04:33 -16.253430 0.003410 BFGS: 24 15:04:33 -16.253432 0.002724 BFGS: 25 15:04:33 -16.253433 0.001056 BFGS: 26 15:04:33 -16.253433 0.000101 BFGS: 27 15:04:33 -16.253433 0.000016 BFGS: 28 15:04:33 -16.253433 0.000003 BFGS: 29 15:04:33 -16.253433 0.000000 BFGS: 30 15:04:33 -16.253433 0.000000 BFGS: 31 15:04:33 -16.253433 0.000000 Minimization converged after 31 steps. Maximum force component: 1.1102380239626757e-09 eV/Angstrom Maximum stress component: 3.183796493854196e-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([[3.6581597998985984, -6.9328597127607065e-18, 1.560703463694231e-16], [-1.8290798999492992, 3.1680593178151866, 2.9207462322554134e-16], [5.738316506851659e-17, 1.4492623478880882e-15, 12.19275072140872]]) forces = [[-5.22515128e-27 -1.31965805e-25 -1.11023802e-09] [ 5.22515136e-27 1.31965805e-25 1.11023802e-09] [-5.22515147e-27 -1.31965805e-25 -1.11023802e-09] [ 5.22515159e-27 1.31965805e-25 1.11023802e-09] [-5.22515104e-27 -1.31965805e-25 -1.11023802e-09] [ 5.22515183e-27 1.31965805e-25 1.11023802e-09]] stress = [ 1.03217347e-12 1.03217347e-12 3.18379649e-11 4.23368939e-29 -1.75477540e-29 2.38906155e-28] energy per atom = -2.6018239660344396 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0