element(s): ['O'] AFLOW prototype label: A_oC12_63_cg Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.6235', '0.39411856', '0.73089832', '0.81430905', '0.38555224', '0.48918155'] model name: Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O'] representative atom coordinates = [[0. 0.81430905 0.25 ] [0.38555224 0.48918155 0.25 ]] spacegroup = 63 cell = [[9.6235, 0, 0], [0, 3.7928, 0], [0, 0, 7.0338]] ========================================= Step Time Energy fmax BFGS: 0 16:26:44 -26.587585 6.7361 BFGS: 1 16:26:44 -28.534337 0.9892 BFGS: 2 16:26:44 -28.593381 0.3948 BFGS: 3 16:26:44 -28.609805 0.2419 BFGS: 4 16:26:44 -28.613068 0.0474 BFGS: 5 16:26:44 -28.613172 0.0417 BFGS: 6 16:26:44 -28.613235 0.0392 BFGS: 7 16:26:44 -28.613397 0.0458 BFGS: 8 16:26:44 -28.613813 0.0916 BFGS: 9 16:26:44 -28.614845 0.1597 BFGS: 10 16:26:44 -28.616566 0.2171 BFGS: 11 16:26:44 -28.618426 0.2436 BFGS: 12 16:26:44 -28.620398 0.2510 BFGS: 13 16:26:44 -28.622400 0.2456 BFGS: 14 16:26:44 -28.624350 0.2310 BFGS: 15 16:26:44 -28.626177 0.2101 BFGS: 16 16:26:44 -28.627825 0.1850 BFGS: 17 16:26:44 -28.629258 0.1570 BFGS: 18 16:26:44 -28.630455 0.1273 BFGS: 19 16:26:44 -28.631409 0.0969 BFGS: 20 16:26:44 -28.632120 0.0664 BFGS: 21 16:26:45 -28.632595 0.0366 BFGS: 22 16:26:45 -28.632852 0.0095 BFGS: 23 16:26:45 -28.632919 0.0138 BFGS: 24 16:26:45 -28.632931 0.0126 BFGS: 25 16:26:45 -28.632988 0.0111 BFGS: 26 16:26:45 -28.633021 0.0202 BFGS: 27 16:26:45 -28.633116 0.0431 BFGS: 28 16:26:45 -28.633324 0.0753 BFGS: 29 16:26:45 -28.633910 0.1326 BFGS: 30 16:26:45 -28.635125 0.2041 BFGS: 31 16:26:45 -28.636782 0.2639 BFGS: 32 16:26:45 -28.638902 0.3158 BFGS: 33 16:26:45 -28.641225 0.3568 BFGS: 34 16:26:45 -28.643756 0.3893 BFGS: 35 16:26:45 -28.646518 0.4142 BFGS: 36 16:26:45 -28.649549 0.4311 BFGS: 37 16:26:45 -28.652849 0.4381 BFGS: 38 16:26:45 -28.656292 0.4325 BFGS: 39 16:26:45 -28.659291 0.4148 BFGS: 40 16:26:45 -28.661833 0.3874 BFGS: 41 16:26:45 -28.664101 0.3497 BFGS: 42 16:26:45 -28.666249 0.2972 BFGS: 43 16:26:45 -28.668332 0.2184 BFGS: 44 16:26:45 -28.670109 0.0640 BFGS: 45 16:26:45 -28.670378 0.0318 BFGS: 46 16:26:45 -28.670503 0.0322 BFGS: 47 16:26:45 -28.670532 0.0323 BFGS: 48 16:26:45 -28.670584 0.0324 BFGS: 49 16:26:45 -28.670671 0.0325 BFGS: 50 16:26:45 -28.670926 0.0323 BFGS: 51 16:26:45 -28.671528 0.0314 BFGS: 52 16:26:45 -28.672625 0.0295 BFGS: 53 16:26:45 -28.673757 0.0277 BFGS: 54 16:26:45 -28.674966 0.0260 BFGS: 55 16:26:45 -28.676232 0.0244 BFGS: 56 16:26:45 -28.677530 0.0228 BFGS: 57 16:26:45 -28.678830 0.0212 BFGS: 58 16:26:45 -28.680104 0.0196 BFGS: 59 16:26:45 -28.681320 0.0180 BFGS: 60 16:26:45 -28.682451 0.0162 BFGS: 61 16:26:45 -28.683473 0.0144 BFGS: 62 16:26:45 -28.684366 0.0124 BFGS: 63 16:26:45 -28.685117 0.0104 BFGS: 64 16:26:45 -28.685714 0.0082 BFGS: 65 16:26:45 -28.686147 0.0059 BFGS: 66 16:26:45 -28.686412 0.0052 BFGS: 67 16:26:45 -28.686504 0.0047 BFGS: 68 16:26:45 -28.686505 0.0051 BFGS: 69 16:26:45 -28.686507 0.0061 BFGS: 70 16:26:45 -28.686510 0.0069 BFGS: 71 16:26:45 -28.686518 0.0085 BFGS: 72 16:26:45 -28.686537 0.0106 BFGS: 73 16:26:45 -28.686586 0.0138 BFGS: 74 16:26:45 -28.686701 0.0180 BFGS: 75 16:26:45 -28.686937 0.0225 BFGS: 76 16:26:45 -28.687187 0.0201 BFGS: 77 16:26:45 -28.687410 0.0136 BFGS: 78 16:26:45 -28.687564 0.0047 BFGS: 79 16:26:45 -28.687595 0.0012 BFGS: 80 16:26:45 -28.687596 0.0012 BFGS: 81 16:26:45 -28.687597 0.0003 BFGS: 82 16:26:45 -28.687597 0.0001 BFGS: 83 16:26:45 -28.687597 0.0000 BFGS: 84 16:26:45 -28.687597 0.0000 BFGS: 85 16:26:45 -28.687597 0.0000 BFGS: 86 16:26:45 -28.687597 0.0000 Minimization converged after 86 steps. Maximum force component: 8.655470027335612e-09 eV/Angstrom Maximum stress component: 1.230152752368063e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[9.77482327e-35 6.55311900e-01 2.50000000e-01] [2.71625488e-35 3.44688100e-01 7.50000000e-01] [5.00000000e-01 1.55311900e-01 2.50000000e-01] [5.00000000e-01 8.44688100e-01 7.50000000e-01] [3.92271311e-01 3.09374033e-01 2.50000000e-01] [6.07728689e-01 6.90625967e-01 7.50000000e-01] [6.07728689e-01 3.09374033e-01 2.50000000e-01] [3.92271311e-01 6.90625967e-01 7.50000000e-01] [8.92271311e-01 8.09374033e-01 2.50000000e-01] [1.07728689e-01 1.90625967e-01 7.50000000e-01] [1.07728689e-01 8.09374033e-01 2.50000000e-01] [8.92271311e-01 1.90625967e-01 7.50000000e-01]] cellpar = Cell([[9.582370714127537, 3.7479575615205876e-36, 0.0], [-4.8273115415427155e-37, 4.1311495338321675, 0.0], [0.0, 0.0, 6.369871357393162]]) forces = [[-1.01140494e-45 8.65547003e-09 -9.81434079e-33] [ 1.01140494e-45 -8.65547003e-09 9.81434079e-33] [-1.01140494e-45 8.65547003e-09 9.81434079e-33] [ 1.01140494e-45 -8.65547003e-09 -9.81434079e-33] [-2.50622784e-09 -4.69278615e-09 0.00000000e+00] [ 2.50622784e-09 4.69278615e-09 -4.90717040e-33] [ 2.50622784e-09 -4.69278615e-09 0.00000000e+00] [-2.50622784e-09 4.69278615e-09 0.00000000e+00] [-2.50622784e-09 -4.69278615e-09 0.00000000e+00] [ 2.50622784e-09 4.69278615e-09 0.00000000e+00] [ 2.50622784e-09 -4.69278615e-09 0.00000000e+00] [-2.50622784e-09 4.69278615e-09 0.00000000e+00]] stress = [-1.23015275e-10 5.14840484e-11 -4.84513444e-11 0.00000000e+00 0.00000000e+00 -1.54926810e-47] energy per atom = -2.303500023975967 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0