element(s): ['C', 'N'] AFLOW prototype label: A3B4_cF56_227_ad_e Parameter names: ['a', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.7818', '0.74413816'] model name: Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'N'] representative atom coordinates = [[0. 0. 0. ] [0.625 0.625 0.625 ] [0.86913816 0.86913816 0.86913816]] spacegroup = 227 cell = [[6.7818, 0, 0], [0, 6.7818, 0], [0, 0, 6.7818]] ========================================= Step Time Energy fmax BFGS: 0 15:15:56 -178.860821 6.148107 BFGS: 1 15:15:56 -186.504891 10.888251 BFGS: 2 15:15:57 -187.424802 8.910277 BFGS: 3 15:15:58 -188.848973 7.821573 BFGS: 4 15:15:59 -189.986962 5.815237 BFGS: 5 15:15:59 -190.738338 4.242512 BFGS: 6 15:16:00 -191.281084 3.275618 BFGS: 7 15:16:01 -191.708239 2.656265 BFGS: 8 15:16:02 -192.059381 2.240686 BFGS: 9 15:16:02 -192.358049 1.950645 BFGS: 10 15:16:03 -192.620174 1.737385 BFGS: 11 15:16:04 -192.856217 1.569627 BFGS: 12 15:16:04 -193.072559 1.428559 BFGS: 13 15:16:05 -193.272888 1.303946 BFGS: 14 15:16:05 -193.459347 1.201692 BFGS: 15 15:16:06 -193.633293 1.232477 BFGS: 16 15:16:06 -193.795714 1.247321 BFGS: 17 15:16:07 -193.947445 1.250202 BFGS: 18 15:16:08 -194.089302 1.244938 BFGS: 19 15:16:08 -194.222214 1.236115 BFGS: 20 15:16:09 -194.347498 1.231336 BFGS: 21 15:16:10 -194.467456 1.246472 BFGS: 22 15:16:11 -194.586914 1.315078 BFGS: 23 15:16:11 -194.717256 1.507550 BFGS: 24 15:16:12 -194.894187 1.979208 BFGS: 25 15:16:13 -195.222373 3.098570 BFGS: 26 15:16:14 -196.034414 4.962777 BFGS: 27 15:16:14 -197.296387 4.134409 BFGS: 28 15:16:15 -198.166204 1.918801 BFGS: 29 15:16:16 -198.450970 0.685001 BFGS: 30 15:16:16 -198.510069 0.213623 BFGS: 31 15:16:17 -198.521957 0.142958 BFGS: 32 15:16:17 -198.522756 0.133598 BFGS: 33 15:16:18 -198.523038 0.129881 BFGS: 34 15:16:18 -198.524129 0.145818 BFGS: 35 15:16:19 -198.526265 0.182298 BFGS: 36 15:16:19 -198.530504 0.196984 BFGS: 37 15:16:20 -198.535325 0.152975 BFGS: 38 15:16:20 -198.537829 0.078207 BFGS: 39 15:16:21 -198.538571 0.027963 BFGS: 40 15:16:21 -198.538910 0.004318 BFGS: 41 15:16:22 -198.539045 0.001948 BFGS: 42 15:16:22 -198.539065 0.000442 BFGS: 43 15:16:23 -198.539067 0.000009 BFGS: 44 15:16:23 -198.539067 0.000000 BFGS: 45 15:16:24 -198.539067 0.000000 BFGS: 46 15:16:24 -198.539067 0.000000 BFGS: 47 15:16:25 -198.539067 0.000000 BFGS: 48 15:16:26 -198.539067 0.000000 BFGS: 49 15:16:26 -198.539067 0.000000 BFGS: 50 15:16:27 -198.539067 0.000000 BFGS: 51 15:16:27 -198.539067 0.000000 BFGS: 52 15:16:28 -198.539067 0.000000 Minimization converged after 52 steps. Maximum force component: 2.2853003500832976e-09 eV/Angstrom Maximum stress component: 1.676971753313946e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [1.59148770e-32 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [6.25000000e-01 6.25000000e-01 6.25000000e-01] [3.75000000e-01 8.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 3.75000000e-01] [1.25000000e-01 3.75000000e-01 8.75000000e-01] [8.75000000e-01 3.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 8.75000000e-01] [1.25000000e-01 8.75000000e-01 3.75000000e-01] [6.25000000e-01 1.25000000e-01 1.25000000e-01] [3.75000000e-01 3.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 8.75000000e-01] [8.75000000e-01 8.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 3.75000000e-01] [1.25000000e-01 6.25000000e-01 1.25000000e-01] [6.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 1.25000000e-01 6.25000000e-01] [8.75021555e-01 8.75021555e-01 8.75021555e-01] [1.24978445e-01 6.24978445e-01 3.75021555e-01] [6.24978445e-01 3.75021555e-01 1.24978445e-01] [3.75021555e-01 1.24978445e-01 6.24978445e-01] [6.25021555e-01 1.25021555e-01 8.74978445e-01] [3.74978445e-01 3.74978445e-01 3.74978445e-01] [1.25021555e-01 8.74978445e-01 6.25021555e-01] [8.74978445e-01 6.25021555e-01 1.25021555e-01] [1.25021555e-01 6.25021555e-01 8.74978445e-01] [6.25021555e-01 8.74978445e-01 1.25021555e-01] [8.74978445e-01 1.25021555e-01 6.25021555e-01] [6.24978445e-01 1.24978445e-01 3.75021555e-01] [1.24978445e-01 3.75021555e-01 6.24978445e-01] [3.75021555e-01 6.24978445e-01 1.24978445e-01] [8.75021555e-01 3.75021555e-01 3.75021555e-01] [1.24978445e-01 1.24978445e-01 8.75021555e-01] [6.24978445e-01 8.75021555e-01 6.24978445e-01] [6.25021555e-01 6.25021555e-01 3.74978445e-01] [3.74978445e-01 8.74978445e-01 8.74978445e-01] [1.25021555e-01 3.74978445e-01 1.25021555e-01] [1.25021555e-01 1.25021555e-01 3.74978445e-01] [6.25021555e-01 3.74978445e-01 6.25021555e-01] [6.24978445e-01 6.24978445e-01 8.75021555e-01] [1.24978445e-01 8.75021555e-01 1.24978445e-01] [3.75021555e-01 8.75021555e-01 3.75021555e-01] [8.75021555e-01 1.24978445e-01 1.24978445e-01] [8.74978445e-01 3.74978445e-01 8.74978445e-01] [3.74978445e-01 6.25021555e-01 6.25021555e-01] [3.74978445e-01 1.25021555e-01 1.25021555e-01] [8.75021555e-01 6.24978445e-01 6.24978445e-01] [3.75021555e-01 3.75021555e-01 8.75021555e-01] [8.74978445e-01 8.74978445e-01 3.74978445e-01]] cellpar = Cell([[6.972859598721381, 8.660869905199279e-33, 2.0987288935058856e-32], [-1.941217761329487e-32, 6.972859598721381, -2.056485709720006e-17], [-1.574921482762952e-32, -2.056485709720006e-17, 6.972859598721381]]) forces = [[ 4.69385927e-28 -2.64029584e-27 -1.73086061e-27] [-4.97809372e-60 8.36093683e-28 1.17346482e-27] [ 1.54017257e-27 -1.23213806e-27 -2.20024653e-27] [-1.73086061e-27 4.69385927e-28 1.17346482e-27] [-1.17346482e-27 -9.27770622e-28 7.92088752e-28] [ 3.35904304e-27 5.30992830e-27 1.87754371e-27] [ 4.69385927e-28 1.02678172e-28 1.99489019e-27] [ 1.87754371e-27 -1.46683102e-28 1.64285075e-27] [-3.14999564e-20 -9.44998691e-20 -7.62274334e-20] [-3.46499520e-19 1.25999825e-19 2.89736537e-20] [ 1.73249760e-19 -1.57499782e-19 -1.57499782e-20] [-3.12307917e-20 3.14999564e-19 -1.57499782e-20] [-1.25999825e-19 -9.44998691e-20 1.73249760e-19] [-4.72935536e-20 1.69319956e-19 5.33831879e-19] [ 3.42505019e-52 -1.10249847e-19 -1.57499782e-20] [ 1.73249760e-19 -6.29999127e-20 -1.26886146e-19] [ 2.20499694e-19 6.92999040e-19 -5.41420881e-19] [-4.52375441e-19 3.14999564e-20 2.99249585e-19] [-5.82749193e-19 -4.72499345e-20 1.57499782e-19] [ 1.57499782e-19 -1.57499782e-19 -4.86015257e-20] [ 3.14999564e-20 -6.29999127e-20 -1.57499782e-19] [-2.36249673e-19 6.29999127e-20 1.88999738e-19] [ 4.00070979e-19 4.09499433e-19 1.49624793e-19] [ 3.54374509e-20 -6.29999127e-20 -8.76092536e-20] [-2.28530035e-09 -2.28530035e-09 -2.28530035e-09] [ 2.28530035e-09 2.28530035e-09 -2.28530035e-09] [ 2.28530035e-09 -2.28530035e-09 2.28530035e-09] [-2.28530035e-09 2.28530035e-09 2.28530035e-09] [-2.28530035e-09 -2.28530035e-09 2.28530035e-09] [ 2.28530035e-09 2.28530035e-09 2.28530035e-09] [-2.28530035e-09 2.28530035e-09 -2.28530035e-09] [ 2.28530035e-09 -2.28530035e-09 -2.28530035e-09] [-2.28530035e-09 -2.28530035e-09 2.28530035e-09] [-2.28530035e-09 2.28530035e-09 -2.28530035e-09] [ 2.28530035e-09 -2.28530035e-09 -2.28530035e-09] [ 2.28530035e-09 2.28530035e-09 -2.28530035e-09] [ 2.28530035e-09 -2.28530035e-09 2.28530035e-09] [-2.28530035e-09 2.28530035e-09 2.28530035e-09] [-2.28530035e-09 -2.28530035e-09 -2.28530035e-09] [ 2.28530035e-09 2.28530035e-09 -2.28530035e-09] [ 2.28530035e-09 -2.28530035e-09 2.28530035e-09] [-2.28530035e-09 -2.28530035e-09 2.28530035e-09] [ 2.28530035e-09 2.28530035e-09 2.28530035e-09] [-2.28530035e-09 2.28530035e-09 -2.28530035e-09] [-2.28530035e-09 -2.28530035e-09 2.28530035e-09] [-2.28530035e-09 2.28530035e-09 -2.28530035e-09] [ 2.28530035e-09 2.28530035e-09 -2.28530035e-09] [ 2.28530035e-09 -2.28530035e-09 2.28530035e-09] [-2.28530035e-09 -2.28530035e-09 -2.28530035e-09] [-2.28530035e-09 2.28530035e-09 2.28530035e-09] [ 2.28530035e-09 2.28530035e-09 2.28530035e-09] [ 2.28530035e-09 -2.28530035e-09 -2.28530035e-09] [ 2.28530035e-09 -2.28530035e-09 -2.28530035e-09] [-2.28530035e-09 2.28530035e-09 2.28530035e-09] [-2.28530035e-09 -2.28530035e-09 -2.28530035e-09] [ 2.28530035e-09 2.28530035e-09 2.28530035e-09]] stress = [ 1.67697175e-09 1.67697175e-09 1.67697175e-09 9.92528990e-25 -2.03800438e-27 -8.93570571e-43] energy per atom = -3.441488232734891 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0