element(s): ['C', 'N'] AFLOW prototype label: A3B4_hP14_187_jk_adjk Parameter names: ['a', 'c/a', 'x3', 'x4', 'x5', 'x6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.7841', '1.5753642', '0.17633586', '0.49655183', '0.50994763', '0.82982853'] model name: Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'N', 'N', 'N', 'N'] representative atom coordinates = [[0.17633586 0.82366414 0. ] [0.50994763 0.49005237 0.5 ] [0. 0. 0. ] [0.33333333 0.66666667 0.5 ] [0.49655183 0.50344817 0. ] [0.82982853 0.17017147 0.5 ]] spacegroup = 187 cell = [[4.7841, 0, 0], [-2.39205, 4.1431521342451, 0], [0, 0, 7.5367]] ========================================= Step Time Energy fmax BFGS: 0 08:59:30 -86.199692 9.568152 BFGS: 1 08:59:30 -85.636410 7.337056 BFGS: 2 08:59:30 -86.313503 7.970004 BFGS: 3 08:59:31 -86.164195 18.936278 BFGS: 4 08:59:31 -85.482518 19.214426 BFGS: 5 08:59:31 -85.170161 8.369641 BFGS: 6 08:59:31 -86.461517 4.159859 BFGS: 7 08:59:31 -86.641314 12.260950 BFGS: 8 08:59:31 -86.828300 3.575676 BFGS: 9 08:59:31 -86.962104 2.741048 BFGS: 10 08:59:31 -86.726624 11.190096 BFGS: 11 08:59:31 -87.014243 1.738942 BFGS: 12 08:59:31 -87.030595 0.954621 BFGS: 13 08:59:31 -87.037396 0.665798 BFGS: 14 08:59:31 -87.039143 0.295648 BFGS: 15 08:59:31 -87.040811 0.158633 BFGS: 16 08:59:31 -87.042110 0.237152 BFGS: 17 08:59:31 -87.042921 0.159240 BFGS: 18 08:59:31 -87.044923 0.165485 BFGS: 19 08:59:31 -87.049364 0.472870 BFGS: 20 08:59:31 -87.054355 0.696222 BFGS: 21 08:59:31 -87.059938 0.848058 BFGS: 22 08:59:31 -87.065946 0.962473 BFGS: 23 08:59:31 -87.072254 1.054746 BFGS: 24 08:59:31 -87.078784 1.132721 BFGS: 25 08:59:31 -87.085482 1.200655 BFGS: 26 08:59:32 -87.092312 1.261148 BFGS: 27 08:59:32 -87.099249 1.315833 BFGS: 28 08:59:32 -87.106274 1.365786 BFGS: 29 08:59:32 -87.113373 1.411730 BFGS: 30 08:59:32 -87.120534 1.454168 BFGS: 31 08:59:32 -87.127748 1.493457 BFGS: 32 08:59:32 -87.135006 1.529854 BFGS: 33 08:59:32 -87.142299 1.563547 BFGS: 34 08:59:32 -87.149620 1.594672 BFGS: 35 08:59:32 -87.156961 1.623331 BFGS: 36 08:59:32 -87.164314 1.649593 BFGS: 37 08:59:32 -87.171672 1.673507 BFGS: 38 08:59:32 -87.179026 1.695102 BFGS: 39 08:59:32 -87.186369 1.714388 BFGS: 40 08:59:32 -87.193692 1.731357 BFGS: 41 08:59:32 -87.200986 1.745987 BFGS: 42 08:59:32 -87.208243 1.758236 BFGS: 43 08:59:32 -87.215453 1.768045 BFGS: 44 08:59:32 -87.222607 1.775338 BFGS: 45 08:59:32 -87.229694 1.780023 BFGS: 46 08:59:32 -87.236705 1.781983 BFGS: 47 08:59:32 -87.243628 1.781080 BFGS: 48 08:59:33 -87.250453 1.777151 BFGS: 49 08:59:33 -87.257168 1.770007 BFGS: 50 08:59:33 -87.263761 1.759432 BFGS: 51 08:59:33 -87.270219 1.745176 BFGS: 52 08:59:33 -87.276531 1.726955 BFGS: 53 08:59:33 -87.282683 1.704456 BFGS: 54 08:59:33 -87.288660 1.677337 BFGS: 55 08:59:33 -87.294446 1.645185 BFGS: 56 08:59:33 -87.300026 1.607482 BFGS: 57 08:59:33 -87.305381 1.563574 BFGS: 58 08:59:33 -87.310495 1.512629 BFGS: 59 08:59:33 -87.315347 1.453578 BFGS: 60 08:59:33 -87.319919 1.385055 BFGS: 61 08:59:33 -87.324187 1.305654 BFGS: 62 08:59:33 -87.328125 1.212960 BFGS: 63 08:59:33 -87.331706 1.103756 BFGS: 64 08:59:34 -87.334894 0.972496 BFGS: 65 08:59:34 -87.337652 0.808476 BFGS: 66 08:59:34 -87.339928 0.583424 BFGS: 67 08:59:34 -87.341234 0.353983 BFGS: 68 08:59:34 -87.342096 0.178893 BFGS: 69 08:59:34 -87.342865 0.011203 BFGS: 70 08:59:34 -87.342976 0.031315 BFGS: 71 08:59:34 -87.342971 0.009777 BFGS: 72 08:59:34 -87.342970 0.001213 BFGS: 73 08:59:34 -87.342970 0.000068 BFGS: 74 08:59:34 -87.342970 0.000004 BFGS: 75 08:59:34 -87.342970 0.000000 BFGS: 76 08:59:34 -87.342970 0.000000 BFGS: 77 08:59:34 -87.342970 0.000000 Minimization converged after 77 steps. Maximum force component: 5.8445927343106805e-09 eV/Angstrom Maximum stress component: 2.670661023245145e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[1.71407744e-01 8.28592256e-01 0.00000000e+00] [1.71407744e-01 3.42815489e-01 3.07126058e-34] [6.57184511e-01 8.28592256e-01 0.00000000e+00] [5.04796871e-01 4.95203129e-01 5.00000000e-01] [5.04796871e-01 9.59374255e-03 5.00000000e-01] [9.90406257e-01 4.95203129e-01 5.00000000e-01] [1.00000000e+00 1.00000000e+00 0.00000000e+00] [3.33333333e-01 6.66666667e-01 5.00000000e-01] [4.92528349e-01 5.07471651e-01 1.03945561e-36] [4.92528349e-01 9.85056697e-01 1.60205015e-35] [1.49433028e-02 5.07471651e-01 2.82564583e-35] [8.25895368e-01 1.74104632e-01 5.00000000e-01] [8.25895368e-01 6.51790736e-01 5.00000000e-01] [3.48209264e-01 1.74104632e-01 5.00000000e-01]] cellpar = Cell([[4.799754463014636, 1.5398182585265287e-18, -2.2104706021724735e-37], [-2.399877231507318, 4.156709296898413, 4.883383820821857e-35], [2.42600314769188e-35, -1.0995304609226327e-34, 6.241820716691456]]) forces = [[-1.64714700e-09 9.50980763e-10 1.12228806e-44] [ 5.08885380e-26 -1.90196153e-09 -2.22940464e-44] [ 1.64714700e-09 9.50980763e-10 1.10711658e-44] [ 2.07598937e-09 -1.19857302e-09 6.41136503e-33] [-4.05798455e-26 2.39714605e-09 2.80984050e-44] [-2.07598937e-09 -1.19857302e-09 -1.28227301e-32] [ 5.55329669e-29 -2.62325237e-29 -3.10044851e-64] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.07290714e-09 2.35149403e-09 2.77508630e-44] [ 1.93222694e-25 -4.70298807e-09 -5.51265800e-44] [ 4.07290714e-09 2.35149403e-09 2.73757170e-44] [ 5.06156578e-09 -2.92229637e-09 -3.44871154e-44] [ 4.16072237e-26 5.84459273e-09 6.85080218e-44] [-5.06156578e-09 -2.92229637e-09 -3.40209064e-44]] stress = [ 2.67066102e-10 2.67066102e-10 1.65829812e-11 2.53371781e-33 -1.26753194e-45 1.82839481e-26] energy per atom = -6.134931328462145 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0