element(s): ['C', 'O'] AFLOW prototype label: AB2_tP6_136_a_f Parameter names: ['a', 'c/a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['4.4994', '1.0871005', '0.1845804'] Parameter values for parameter set 1: ['4.3112', '1.1971377', '0.80719967'] model name: Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'O'] representative atom coordinates = [[0. 0. 0. ] [0.1845804 0.1845804 0. ]] spacegroup = 136 cell = [[4.4994, 0, 0], [0, 4.4994, 0], [0, 0, 4.8913]] ========================================= Step Time Energy fmax BFGS: 0 13:51:28 -29.434641 27.7520 BFGS: 1 13:51:28 -34.431417 12.2991 BFGS: 2 13:51:28 -35.138483 3.1066 BFGS: 3 13:51:28 -35.152102 2.2108 BFGS: 4 13:51:28 -35.169535 0.1059 BFGS: 5 13:51:28 -35.169858 0.1045 BFGS: 6 13:51:28 -35.171562 0.4066 BFGS: 7 13:51:28 -35.175058 0.8343 BFGS: 8 13:51:28 -35.180679 1.1113 BFGS: 9 13:51:28 -35.186240 1.1216 BFGS: 10 13:51:28 -35.191312 0.9580 BFGS: 11 13:51:28 -35.195273 0.6727 BFGS: 12 13:51:28 -35.197598 0.2960 BFGS: 13 13:51:28 -35.198027 0.0160 BFGS: 14 13:51:28 -35.198034 0.0098 BFGS: 15 13:51:28 -35.198035 0.0070 BFGS: 16 13:51:28 -35.198036 0.0002 BFGS: 17 13:51:28 -35.198036 0.0002 BFGS: 18 13:51:28 -35.198038 0.0101 BFGS: 19 13:51:28 -35.198040 0.0149 BFGS: 20 13:51:28 -35.198044 0.0141 BFGS: 21 13:51:28 -35.198045 0.0062 BFGS: 22 13:51:28 -35.198045 0.0007 BFGS: 23 13:51:28 -35.198045 0.0000 BFGS: 24 13:51:28 -35.198045 0.0000 BFGS: 25 13:51:28 -35.198045 0.0000 BFGS: 26 13:51:28 -35.198045 0.0000 Minimization converged after 26 steps. Maximum force component: 3.162456698259078e-09 eV/Angstrom Maximum stress component: 9.965571830292036e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.91019872e-01 1.91019872e-01 2.74083994e-31] [8.08980128e-01 8.08980128e-01 0.00000000e+00] [3.08980128e-01 6.91019872e-01 5.00000000e-01] [6.91019872e-01 3.08980128e-01 5.00000000e-01]] cellpar = Cell([[4.689040304267728, -2.6549339374277705e-34, -5.328538685111603e-32], [-3.944882596581827e-34, 4.689040304267727, 1.0266701420125064e-17], [-7.657251235936791e-33, 1.1283768007850396e-17, 5.143608349234391]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.16245670e-09 -3.16245670e-09 -6.92423506e-27] [ 3.16245670e-09 3.16245670e-09 6.92423506e-27] [ 3.16245670e-09 -3.16245670e-09 -6.92423704e-27] [-3.16245670e-09 3.16245670e-09 6.92423109e-27]] stress = [9.96557183e-11 9.96557183e-11 1.16582458e-12 5.23562410e-27 2.55528065e-34 7.59900058e-50] energy per atom = -5.773954987842958 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'O'] representative atom coordinates = [[0. 0. 0. ] [0.80719967 0.80719967 0. ]] spacegroup = 136 cell = [[4.3112, 0, 0], [0, 4.3112, 0], [0, 0, 5.1611]] ========================================= Step Time Energy fmax BFGS: 0 13:51:29 -29.538758 27.7085 BFGS: 1 13:51:29 -34.472675 11.5239 BFGS: 2 13:51:29 -35.163416 0.9572 BFGS: 3 13:51:29 -35.163962 0.8728 BFGS: 4 13:51:29 -35.166679 0.1041 BFGS: 5 13:51:29 -35.167012 0.1030 BFGS: 6 13:51:29 -35.172155 0.6985 BFGS: 7 13:51:29 -35.178137 1.0086 BFGS: 8 13:51:29 -35.183962 1.0087 BFGS: 9 13:51:29 -35.189139 0.8271 BFGS: 10 13:51:29 -35.193004 0.5363 BFGS: 11 13:51:29 -35.195126 0.1813 BFGS: 12 13:51:29 -35.195480 0.0698 BFGS: 13 13:51:29 -35.195490 0.0341 BFGS: 14 13:51:30 -35.195496 0.0068 BFGS: 15 13:51:30 -35.195497 0.0160 BFGS: 16 13:51:30 -35.195499 0.0212 BFGS: 17 13:51:30 -35.195505 0.0255 BFGS: 18 13:51:30 -35.195523 0.0300 BFGS: 19 13:51:30 -35.195575 0.0340 BFGS: 20 13:51:30 -35.195712 0.0299 BFGS: 21 13:51:30 -35.196027 0.0151 BFGS: 22 13:51:30 -35.196468 0.0778 BFGS: 23 13:51:30 -35.196916 0.0978 BFGS: 24 13:51:30 -35.197364 0.0729 BFGS: 25 13:51:30 -35.197710 0.0536 BFGS: 26 13:51:30 -35.197932 0.0432 BFGS: 27 13:51:30 -35.198027 0.0257 BFGS: 28 13:51:30 -35.198032 0.0242 BFGS: 29 13:51:30 -35.198044 0.0095 BFGS: 30 13:51:30 -35.198045 0.0173 BFGS: 31 13:51:30 -35.198045 0.0001 BFGS: 32 13:51:30 -35.198045 0.0000 BFGS: 33 13:51:30 -35.198045 0.0000 BFGS: 34 13:51:30 -35.198045 0.0000 BFGS: 35 13:51:30 -35.198045 0.0000 Minimization converged after 35 steps. Maximum force component: 3.2635722697405437e-09 eV/Angstrom Maximum stress component: 1.0639828655581459e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [8.08980127e-01 8.08980127e-01 5.24204360e-33] [1.91019873e-01 1.91019873e-01 0.00000000e+00] [6.91019873e-01 3.08980127e-01 5.00000000e-01] [3.08980127e-01 6.91019873e-01 5.00000000e-01]] cellpar = Cell([[4.6890403037281505, 6.455526595375975e-35, 4.767111415495149e-32], [3.006137053998072e-35, 4.6890403037281505, 4.312962158442441e-18], [-2.0445191201328497e-32, 7.417637236830646e-18, 5.143608350808129]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.26357227e-09 3.26357227e-09 3.00182384e-27] [-3.26357227e-09 -3.26357227e-09 -3.00181394e-27] [-3.26357227e-09 3.26357227e-09 3.00181394e-27] [ 3.26357227e-09 -3.26357227e-09 -3.00182236e-27]] stress = [ 1.06398287e-10 1.06398287e-10 8.66289861e-12 -1.69853342e-26 1.02211226e-33 -3.99411294e-50] energy per atom = -5.773954987842803 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0