element(s): ['C', 'O'] AFLOW prototype label: AB2_tI12_122_a_d Parameter names: ['a', 'c/a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.9654', '1.5127099', '0.8349341'] 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. ] [0.8349341 0.25 0.125 ]] spacegroup = 122 cell = [[3.9654, 0, 0], [0, 3.9654, 0], [0, 0, 5.9985]] ========================================= Step Time Energy fmax BFGS: 0 15:41:02 -63.527773 14.034520 BFGS: 1 15:41:02 -66.953227 2.395519 BFGS: 2 15:41:02 -67.025780 2.151980 BFGS: 3 15:41:02 -67.127654 1.914073 BFGS: 4 15:41:02 -67.222106 1.744092 BFGS: 5 15:41:02 -67.311807 1.612127 BFGS: 6 15:41:02 -67.397129 1.494656 BFGS: 7 15:41:02 -67.478077 1.386036 BFGS: 8 15:41:02 -67.554541 1.282747 BFGS: 9 15:41:02 -67.626395 1.182550 BFGS: 10 15:41:02 -67.693155 1.083450 BFGS: 11 15:41:02 -67.764709 0.979542 BFGS: 12 15:41:03 -67.820679 0.879875 BFGS: 13 15:41:03 -67.871598 0.780438 BFGS: 14 15:41:03 -67.917463 0.681201 BFGS: 15 15:41:03 -67.958295 0.582240 BFGS: 16 15:41:03 -67.994145 0.483707 BFGS: 17 15:41:03 -68.025097 0.451972 BFGS: 18 15:41:03 -68.051285 0.449378 BFGS: 19 15:41:03 -68.072911 0.443895 BFGS: 20 15:41:03 -68.090380 0.434692 BFGS: 21 15:41:03 -68.103965 0.421305 BFGS: 22 15:41:03 -68.114583 0.401724 BFGS: 23 15:41:04 -68.123675 0.372756 BFGS: 24 15:41:04 -68.133662 0.328114 BFGS: 25 15:41:04 -68.148125 0.264373 BFGS: 26 15:41:04 -68.167256 0.272451 BFGS: 27 15:41:04 -68.187558 0.314663 BFGS: 28 15:41:04 -68.208260 0.351249 BFGS: 29 15:41:04 -68.227694 0.360022 BFGS: 30 15:41:04 -68.243430 0.327305 BFGS: 31 15:41:04 -68.251559 0.218380 BFGS: 32 15:41:04 -68.252550 0.152439 BFGS: 33 15:41:04 -68.253397 0.042816 BFGS: 34 15:41:04 -68.253529 0.022004 BFGS: 35 15:41:04 -68.253590 0.003441 BFGS: 36 15:41:04 -68.253592 0.001619 BFGS: 37 15:41:04 -68.253592 0.000184 BFGS: 38 15:41:04 -68.253592 0.000013 BFGS: 39 15:41:05 -68.253592 0.000001 BFGS: 40 15:41:05 -68.253592 0.000000 BFGS: 41 15:41:05 -68.253592 0.000000 Minimization converged after 41 steps. Maximum force component: 2.3064633442409102e-09 eV/Angstrom Maximum stress component: 1.7284602446876479e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 1.93149959e-32 7.50000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [8.18627630e-01 2.50000000e-01 1.25000000e-01] [1.81372370e-01 7.50000000e-01 1.25000000e-01] [2.50000000e-01 1.81372370e-01 8.75000000e-01] [7.50000000e-01 8.18627630e-01 8.75000000e-01] [6.81372370e-01 2.50000000e-01 6.25000000e-01] [3.18627630e-01 7.50000000e-01 6.25000000e-01] [7.50000000e-01 6.81372370e-01 3.75000000e-01] [2.50000000e-01 3.18627630e-01 3.75000000e-01]] cellpar = Cell([[3.828927037916732, 6.352721275320524e-37, 1.3077943125755372e-37], [4.086140575397823e-37, 3.828927037916732, -8.291049056904672e-18], [1.3604376920634986e-50, -1.211871569260627e-17, 6.6152842754034396]]) forces = [[-2.34761649e-81 2.09124585e-48 -1.14155544e-30] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.35373784e-82 2.98749407e-49 -1.63079348e-31] [-2.30646334e-09 -4.71951695e-31 6.52317393e-31] [ 2.30646334e-09 7.55122712e-31 1.30463479e-30] [-2.26536814e-30 2.30646334e-09 -4.99500205e-27] [-2.26536814e-30 -2.30646334e-09 4.99761132e-27] [ 2.30646334e-09 3.82674274e-46 7.87787183e-47] [-2.30646334e-09 -3.82674274e-46 -7.87787183e-47] [-3.77561356e-31 2.30646334e-09 -4.99500205e-27] [ 7.55122712e-31 -2.30646334e-09 4.99434973e-27]] stress = [-1.13083022e-10 -1.13083022e-10 -1.72846024e-10 1.16903399e-26 -8.28485525e-61 1.51517694e-63] energy per atom = -5.595413523207874 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0