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 16:59:51 -178.860821 6.1481 BFGS: 1 16:59:55 -186.504891 10.8883 BFGS: 2 16:59:57 -187.424802 8.9103 BFGS: 3 17:00:00 -188.848973 7.8216 BFGS: 4 17:00:02 -189.986962 5.8152 BFGS: 5 17:00:03 -190.738338 4.2425 BFGS: 6 17:00:04 -191.281084 3.2756 BFGS: 7 17:00:06 -191.708239 2.6563 BFGS: 8 17:00:07 -192.059381 2.2407 BFGS: 9 17:00:08 -192.358049 1.9506 BFGS: 10 17:00:10 -192.620174 1.7374 BFGS: 11 17:00:11 -192.856217 1.5696 BFGS: 12 17:00:12 -193.072559 1.4286 BFGS: 13 17:00:14 -193.272888 1.3039 BFGS: 14 17:00:16 -193.459347 1.2017 BFGS: 15 17:00:17 -193.633293 1.2325 BFGS: 16 17:00:19 -193.795714 1.2473 BFGS: 17 17:00:20 -193.947445 1.2502 BFGS: 18 17:00:22 -194.089302 1.2449 BFGS: 19 17:00:23 -194.222214 1.2361 BFGS: 20 17:00:26 -194.347498 1.2313 BFGS: 21 17:00:28 -194.467456 1.2465 BFGS: 22 17:00:30 -194.586914 1.3151 BFGS: 23 17:00:32 -194.717256 1.5075 BFGS: 24 17:00:34 -194.894187 1.9792 BFGS: 25 17:00:36 -195.222373 3.0986 BFGS: 26 17:00:38 -196.034414 4.9628 BFGS: 27 17:00:39 -197.296387 4.1344 BFGS: 28 17:00:40 -198.166204 1.9188 BFGS: 29 17:00:41 -198.450970 0.6850 BFGS: 30 17:00:43 -198.510069 0.2136 BFGS: 31 17:00:45 -198.521957 0.1430 BFGS: 32 17:00:47 -198.522756 0.1336 BFGS: 33 17:00:48 -198.523038 0.1299 BFGS: 34 17:00:50 -198.524129 0.1458 BFGS: 35 17:00:52 -198.526265 0.1823 BFGS: 36 17:00:54 -198.530504 0.1970 BFGS: 37 17:00:56 -198.535325 0.1530 BFGS: 38 17:00:59 -198.537829 0.0782 BFGS: 39 17:01:01 -198.538571 0.0280 BFGS: 40 17:01:04 -198.538910 0.0043 BFGS: 41 17:01:05 -198.539045 0.0019 BFGS: 42 17:01:07 -198.539065 0.0004 BFGS: 43 17:01:10 -198.539067 0.0000 BFGS: 44 17:01:11 -198.539067 0.0000 BFGS: 45 17:01:13 -198.539067 0.0000 BFGS: 46 17:01:15 -198.539067 0.0000 BFGS: 47 17:01:17 -198.539067 0.0000 BFGS: 48 17:01:19 -198.539067 0.0000 BFGS: 49 17:01:20 -198.539067 0.0000 BFGS: 50 17:01:21 -198.539067 0.0000 BFGS: 51 17:01:24 -198.539067 0.0000 BFGS: 52 17:01:26 -198.539067 0.0000 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