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 08:56:04 -178.860821 6.148107 BFGS: 1 08:56:05 -186.504891 10.888251 BFGS: 2 08:56:05 -187.424802 8.910277 BFGS: 3 08:56:07 -188.848973 7.821573 BFGS: 4 08:56:08 -189.986963 5.815237 BFGS: 5 08:56:09 -190.738338 4.242512 BFGS: 6 08:56:10 -191.281084 3.275618 BFGS: 7 08:56:11 -191.708239 2.656265 BFGS: 8 08:56:12 -192.059381 2.240686 BFGS: 9 08:56:13 -192.358049 1.950645 BFGS: 10 08:56:14 -192.620174 1.737385 BFGS: 11 08:56:15 -192.856217 1.569627 BFGS: 12 08:56:16 -193.072559 1.428559 BFGS: 13 08:56:16 -193.272888 1.303946 BFGS: 14 08:56:18 -193.459347 1.201692 BFGS: 15 08:56:18 -193.633293 1.232477 BFGS: 16 08:56:19 -193.795714 1.247321 BFGS: 17 08:56:20 -193.947445 1.250202 BFGS: 18 08:56:21 -194.089302 1.244938 BFGS: 19 08:56:22 -194.222214 1.236115 BFGS: 20 08:56:23 -194.347498 1.231336 BFGS: 21 08:56:24 -194.467456 1.246472 BFGS: 22 08:56:25 -194.586914 1.315078 BFGS: 23 08:56:25 -194.717256 1.507550 BFGS: 24 08:56:26 -194.894187 1.979208 BFGS: 25 08:56:27 -195.222373 3.098570 BFGS: 26 08:56:28 -196.034414 4.962777 BFGS: 27 08:56:28 -197.296387 4.134409 BFGS: 28 08:56:29 -198.166204 1.918801 BFGS: 29 08:56:30 -198.450970 0.685001 BFGS: 30 08:56:31 -198.510069 0.213623 BFGS: 31 08:56:32 -198.521957 0.142958 BFGS: 32 08:56:33 -198.522756 0.133598 BFGS: 33 08:56:34 -198.523038 0.129881 BFGS: 34 08:56:34 -198.524129 0.145818 BFGS: 35 08:56:35 -198.526265 0.182298 BFGS: 36 08:56:36 -198.530504 0.196984 BFGS: 37 08:56:37 -198.535325 0.152975 BFGS: 38 08:56:38 -198.537829 0.078207 BFGS: 39 08:56:39 -198.538571 0.027963 BFGS: 40 08:56:40 -198.538910 0.004319 BFGS: 41 08:56:41 -198.539045 0.001948 BFGS: 42 08:56:43 -198.539065 0.000443 BFGS: 43 08:56:44 -198.539067 0.000009 BFGS: 44 08:56:45 -198.539067 0.000000 BFGS: 45 08:56:46 -198.539067 0.000000 BFGS: 46 08:56:47 -198.539067 0.000000 BFGS: 47 08:56:48 -198.539067 0.000000 BFGS: 48 08:56:49 -198.539067 0.000000 BFGS: 49 08:56:50 -198.539067 0.000000 BFGS: 50 08:56:51 -198.539067 0.000000 BFGS: 51 08:56:52 -198.539067 0.000000 BFGS: 52 08:56:54 -198.539067 0.000000 BFGS: 53 08:56:56 -198.539067 0.000000 BFGS: 54 08:56:56 -198.539067 0.000000 BFGS: 55 08:56:57 -198.539067 0.000000 BFGS: 56 08:56:57 -198.539067 0.000000 BFGS: 57 08:56:58 -198.539067 0.000000 BFGS: 58 08:56:59 -198.539067 0.000000 BFGS: 59 08:57:00 -198.539067 0.000000 BFGS: 60 08:57:01 -198.539067 0.000000 BFGS: 61 08:57:02 -198.539067 0.000000 BFGS: 62 08:57:02 -198.539067 0.000000 BFGS: 63 08:57:03 -198.539067 0.000000 BFGS: 64 08:57:04 -198.539067 0.000000 BFGS: 65 08:57:05 -198.539067 0.000000 BFGS: 66 08:57:06 -198.539067 0.000000 BFGS: 67 08:57:07 -198.539067 0.000000 BFGS: 68 08:57:08 -198.539067 0.000000 BFGS: 69 08:57:09 -198.539067 0.000000 BFGS: 70 08:57:10 -198.539067 0.000000 BFGS: 71 08:57:11 -198.539067 0.000000 BFGS: 72 08:57:12 -198.539067 0.000000 BFGS: 73 08:57:13 -198.539067 0.000000 BFGS: 74 08:57:14 -198.539067 0.000000 BFGS: 75 08:57:14 -198.539067 0.000000 BFGS: 76 08:57:16 -198.539067 0.000000 BFGS: 77 08:57:17 -198.539067 0.000000 BFGS: 78 08:57:18 -198.539067 0.000000 BFGS: 79 08:57:19 -198.539067 0.000000 BFGS: 80 08:57:20 -198.539067 0.000000 BFGS: 81 08:57:21 -198.539067 0.000000 BFGS: 82 08:57:22 -198.539067 0.000000 Minimization converged after 82 steps. Maximum force component: 4.427857719133189e-09 eV/Angstrom Maximum stress component: 9.273713912060446e-10 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 1.00456847e-33 2.96114502e-33] [8.94609483e-35 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 7.25034834e-33 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([[6.972859599496125, 3.5901080186755094e-32, -4.6747100819638983e-32], [4.174690070547893e-34, 6.972859599496125, 1.1008700002934993e-18], [-1.6653141457836166e-32, 1.1008700002934933e-18, 6.972859599496125]]) forces = [[ 4.06816416e-30 -6.24549146e-30 -3.43788521e-30] [-2.26327443e-30 5.04223164e-30 5.15682781e-30] [ 6.99036659e-30 -1.60434643e-29 -4.12546225e-30] [-4.58384695e-31 5.21412590e-30 7.96443407e-30] [-3.43788521e-30 -2.97950052e-30 -5.27142399e-30] [-2.00543304e-30 1.12304250e-29 -1.37515408e-30] [-3.60977947e-30 -8.88120346e-30 -3.38058712e-30] [-5.04223164e-30 4.03951512e-30 2.06273113e-30] [ 1.83668743e-56 -1.21415776e-42 -7.69041903e-24] [-1.00936750e-23 -9.61302379e-25 -1.92260476e-24] [ 1.83668743e-56 -1.21415776e-42 -7.69041903e-24] [-1.92260476e-24 3.84520952e-24 -1.08146518e-23] [-1.92260476e-23 1.92260476e-24 -3.84520952e-24] [ 1.29709761e-56 -3.84520952e-24 -5.52748868e-24] [-3.84520952e-24 1.82647452e-23 3.84520952e-24] [ 3.21420301e-56 -2.12477608e-42 -1.34582333e-23] [-2.11486523e-23 1.15356285e-23 1.82123664e-42] [-6.42872048e-57 -1.92260476e-24 2.64358154e-24] [-1.15356285e-23 -4.80651190e-24 3.84520952e-24] [ 9.61302379e-25 4.80651190e-25 -1.92260476e-23] [-1.44195357e-24 1.68227916e-24 -1.34582333e-23] [-1.03596681e-57 -1.73034428e-23 -2.73185496e-42] [-3.84520952e-24 -2.01873500e-23 -4.80651190e-25] [-1.92260476e-24 -3.84520952e-24 -9.61302379e-24] [-4.42785772e-09 -4.42785772e-09 -4.42785772e-09] [ 4.42785772e-09 4.42785772e-09 -4.42785772e-09] [ 4.42785772e-09 -4.42785772e-09 4.42785772e-09] [-4.42785772e-09 4.42785772e-09 4.42785772e-09] [-4.42785772e-09 -4.42785772e-09 4.42785772e-09] [ 4.42785772e-09 4.42785772e-09 4.42785772e-09] [-4.42785772e-09 4.42785772e-09 -4.42785772e-09] [ 4.42785772e-09 -4.42785772e-09 -4.42785772e-09] [-4.42785772e-09 -4.42785772e-09 4.42785772e-09] [-4.42785772e-09 4.42785772e-09 -4.42785772e-09] [ 4.42785772e-09 -4.42785772e-09 -4.42785772e-09] [ 4.42785772e-09 4.42785772e-09 -4.42785772e-09] [ 4.42785772e-09 -4.42785772e-09 4.42785772e-09] [-4.42785772e-09 4.42785772e-09 4.42785772e-09] [-4.42785772e-09 -4.42785772e-09 -4.42785772e-09] [ 4.42785772e-09 4.42785772e-09 -4.42785772e-09] [ 4.42785772e-09 -4.42785772e-09 4.42785772e-09] [-4.42785772e-09 -4.42785772e-09 4.42785772e-09] [ 4.42785772e-09 4.42785772e-09 4.42785772e-09] [-4.42785772e-09 4.42785772e-09 -4.42785772e-09] [-4.42785772e-09 -4.42785772e-09 4.42785772e-09] [-4.42785772e-09 4.42785772e-09 -4.42785772e-09] [ 4.42785772e-09 4.42785772e-09 -4.42785772e-09] [ 4.42785772e-09 -4.42785772e-09 4.42785772e-09] [-4.42785772e-09 -4.42785772e-09 -4.42785772e-09] [-4.42785772e-09 4.42785772e-09 4.42785772e-09] [ 4.42785772e-09 4.42785772e-09 4.42785772e-09] [ 4.42785772e-09 -4.42785772e-09 -4.42785772e-09] [ 4.42785772e-09 -4.42785772e-09 -4.42785772e-09] [-4.42785772e-09 4.42785772e-09 4.42785772e-09] [-4.42785772e-09 -4.42785772e-09 -4.42785772e-09] [ 4.42785772e-09 4.42785772e-09 4.42785772e-09]] stress = [ 9.27371391e-10 9.27371391e-10 9.27371391e-10 2.13396445e-25 -2.12661327e-27 2.67675093e-43] energy per atom = -3.4414882321290925 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0