element(s): ['C'] AFLOW prototype label: A_hP4_194_bc Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4677', '3.3769097'] model name: Sim_LAMMPS_ReaxFF_SinghSrinivasanNeekAmal_2013_CFH__SM_306840588959_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0. 0. 0.25 ] [0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[2.4677, 0, 0], [-1.23385, 2.1370908889189, 0], [0, 0, 8.3332]] ========================================= Step Time Energy fmax BFGS: 0 15:22:17 -31.118257 12.5715 BFGS: 1 15:22:17 -31.489036 0.1829 BFGS: 2 15:22:17 -31.489774 0.2007 BFGS: 3 15:22:17 -31.503127 0.1843 BFGS: 4 15:22:17 -31.503794 0.4622 BFGS: 5 15:22:17 -31.505999 0.3641 BFGS: 6 15:22:17 -31.517790 0.1962 BFGS: 7 15:22:17 -31.528128 0.2038 BFGS: 8 15:22:17 -31.538336 0.2108 BFGS: 9 15:22:17 -31.548561 0.2172 BFGS: 10 15:22:17 -31.558837 0.2226 BFGS: 11 15:22:17 -31.569196 0.2270 BFGS: 12 15:22:18 -31.579675 0.2299 BFGS: 13 15:22:18 -31.590306 0.2312 BFGS: 14 15:22:18 -31.601126 0.2304 BFGS: 15 15:22:18 -31.612169 0.2272 BFGS: 16 15:22:18 -31.623472 0.2211 BFGS: 17 15:22:18 -31.635062 0.2660 BFGS: 18 15:22:18 -31.646957 0.4922 BFGS: 19 15:22:18 -31.659138 0.7649 BFGS: 20 15:22:18 -31.671518 1.0725 BFGS: 21 15:22:18 -31.683887 1.3867 BFGS: 22 15:22:18 -31.695814 1.6541 BFGS: 23 15:22:18 -31.706550 1.7877 BFGS: 24 15:22:18 -31.714895 1.6613 BFGS: 25 15:22:18 -31.718998 1.1054 BFGS: 26 15:22:18 -31.719175 0.9114 BFGS: 27 15:22:18 -31.719210 0.8876 BFGS: 28 15:22:18 -31.719688 0.6027 BFGS: 29 15:22:18 -31.720334 0.3098 BFGS: 30 15:22:18 -31.721763 0.1747 BFGS: 31 15:22:18 -31.723140 0.3261 BFGS: 32 15:22:19 -31.723706 0.1082 BFGS: 33 15:22:19 -31.723731 0.0150 BFGS: 34 15:22:19 -31.723732 0.0014 BFGS: 35 15:22:19 -31.723732 0.0000 BFGS: 36 15:22:19 -31.723732 0.0000 BFGS: 37 15:22:19 -31.723732 0.0000 BFGS: 38 15:22:19 -31.723732 0.0000 Minimization converged after 38 steps. Maximum force component: 1.6957331734398278e-30 eV/Angstrom Maximum stress component: 1.796968567312198e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C'] basis = [[0.00000000e+00 1.22854233e-33 2.50000000e-01] [1.37348699e-33 0.00000000e+00 7.50000000e-01] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01]] cellpar = Cell([[2.4821410154302757, -1.7259635852023276e-18, 1.9027075245219477e-30], [-1.2410705077151378, 2.149597175137918, 3.8054155388802235e-30], [5.164135794658974e-30, 1.4907548525559919e-29, 6.20703614191781]]) forces = [[ 9.79032004e-31 -5.65244391e-31 -5.00323989e-61] [-9.79032004e-31 1.69573317e-30 3.00194355e-60] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-6.52688003e-31 4.53848399e-49 -3.18781781e-33]] stress = [ 1.79696857e-10 1.79696857e-10 -7.15661365e-12 -3.84915901e-35 6.16553007e-41 9.42919397e-26] energy per atom = -7.833256668895541 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0