element(s): ['C', 'H', 'N'] AFLOW prototype label: ABC_oI6_44_a_a_a Parameter names: ['a', 'b/a', 'c/a', 'z1', 'z2', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.8608', '0.85171165', '0.88876317', '0.0039103766', '0.75166255', '0.27212708'] model name: Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'H', 'N'] representative atom coordinates = [[0. 0. 0.00391038] [0. 0. 0.75166255] [0. 0. 0.27212708]] spacegroup = 44 cell = [[4.14, 0, 0], [0, 4.8608, 0], [0, 0, 4.3201]] ========================================= Step Time Energy fmax BFGS: 0 19:02:43 -27.483361 28.053497 BFGS: 1 19:02:43 -29.407971 17.823368 BFGS: 2 19:02:43 -30.242139 0.808039 BFGS: 3 19:02:43 -30.246653 0.617993 BFGS: 4 19:02:43 -30.252057 0.521268 BFGS: 5 19:02:43 -30.267430 0.477721 BFGS: 6 19:02:43 -30.282280 0.422124 BFGS: 7 19:02:43 -30.295642 0.415320 BFGS: 8 19:02:43 -30.307433 0.395936 BFGS: 9 19:02:43 -30.317631 0.369194 BFGS: 10 19:02:43 -30.326310 0.378157 BFGS: 11 19:02:43 -30.333600 0.401723 BFGS: 12 19:02:43 -30.339651 0.411149 BFGS: 13 19:02:43 -30.344617 0.407734 BFGS: 14 19:02:43 -30.348641 0.392520 BFGS: 15 19:02:43 -30.351851 0.366514 BFGS: 16 19:02:43 -30.354360 0.330642 BFGS: 17 19:02:43 -30.356268 0.285529 BFGS: 18 19:02:43 -30.357660 0.231668 BFGS: 19 19:02:43 -30.358613 0.169123 BFGS: 20 19:02:43 -30.359200 0.097008 BFGS: 21 19:02:43 -30.359489 0.044157 BFGS: 22 19:02:43 -30.359600 0.044602 BFGS: 23 19:02:43 -30.359784 0.061553 BFGS: 24 19:02:43 -30.360182 0.191155 BFGS: 25 19:02:43 -30.360693 0.051205 BFGS: 26 19:02:43 -30.361519 0.154915 BFGS: 27 19:02:43 -30.362503 0.119329 BFGS: 28 19:02:43 -30.363805 0.147872 BFGS: 29 19:02:43 -30.365261 0.120329 BFGS: 30 19:02:43 -30.366998 0.148885 BFGS: 31 19:02:43 -30.368739 0.094109 BFGS: 32 19:02:43 -30.370645 0.202450 BFGS: 33 19:02:43 -30.372193 0.033979 BFGS: 34 19:02:43 -30.373769 0.197556 BFGS: 35 19:02:43 -30.374905 0.082523 BFGS: 36 19:02:43 -30.375860 0.247889 BFGS: 37 19:02:43 -30.376397 0.189474 BFGS: 38 19:02:43 -30.376681 0.401428 BFGS: 39 19:02:43 -30.377260 0.394394 BFGS: 40 19:02:43 -30.377902 0.358904 BFGS: 41 19:02:43 -30.378516 0.259245 BFGS: 42 19:02:43 -30.379072 0.114650 BFGS: 43 19:02:43 -30.379531 0.068510 BFGS: 44 19:02:43 -30.379866 0.278965 BFGS: 45 19:02:43 -30.380111 0.479273 BFGS: 46 19:02:44 -30.380405 0.503559 BFGS: 47 19:02:44 -30.380890 0.241364 BFGS: 48 19:02:44 -30.380955 0.115313 BFGS: 49 19:02:44 -30.381000 0.052079 BFGS: 50 19:02:44 -30.381028 0.000846 BFGS: 51 19:02:44 -30.381033 0.003571 BFGS: 52 19:02:44 -30.381033 0.003361 BFGS: 53 19:02:44 -30.381033 0.000568 BFGS: 54 19:02:44 -30.381033 0.000164 BFGS: 55 19:02:44 -30.381033 0.000166 BFGS: 56 19:02:44 -30.381033 0.000816 BFGS: 57 19:02:44 -30.381033 0.001626 BFGS: 58 19:02:44 -30.381033 0.003127 BFGS: 59 19:02:44 -30.381033 0.005284 BFGS: 60 19:02:44 -30.381033 0.008309 BFGS: 61 19:02:44 -30.381033 0.011221 BFGS: 62 19:02:44 -30.381034 0.010986 BFGS: 63 19:02:44 -30.381035 0.005801 BFGS: 64 19:02:44 -30.381035 0.001376 BFGS: 65 19:02:44 -30.381036 0.000163 BFGS: 66 19:02:44 -30.381036 0.000012 BFGS: 67 19:02:44 -30.381036 0.000001 BFGS: 68 19:02:44 -30.381036 0.000000 BFGS: 69 19:02:44 -30.381036 0.000000 BFGS: 70 19:02:44 -30.381036 0.000000 Minimization converged after 70 steps. Maximum force component: 3.612781456578338e-09 eV/Angstrom Maximum stress component: 3.214871282518574e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'H', 'H', 'N', 'N'] basis = [[0. 0. 0.0092117 ] [0.5 0.5 0.5092117 ] [0. 0. 0.79262791] [0.5 0.5 0.29262791] [0. 0. 0.2258604 ] [0.5 0.5 0.7258604 ]] cellpar = Cell([3.7489148171179343, 4.445893861809185, 5.055495518336534]) forces = [[ 0.00000000e+00 0.00000000e+00 3.61278146e-09] [ 0.00000000e+00 0.00000000e+00 3.61278146e-09] [ 0.00000000e+00 0.00000000e+00 -2.55089338e-09] [ 0.00000000e+00 0.00000000e+00 -2.55089338e-09] [ 0.00000000e+00 0.00000000e+00 -1.06188891e-09] [ 0.00000000e+00 0.00000000e+00 -1.06188891e-09]] stress = [ 3.47396193e-12 5.12805127e-12 -3.21487128e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -4.994351176871758 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0