element(s): ['C'] AFLOW prototype label: A_hP16_194_e3f Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5225', '6.564004', '0.046707512', '0.57788125', '0.67123739', '0.29740429'] model name: Sim_LAMMPS_AIREBO_LJ_StuartTuteinHarrison_2000_CH__SM_069621990420_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.04670751] [0.33333333 0.66666667 0.07788125] [0.33333333 0.66666667 0.17123739] [0.33333333 0.66666667 0.79740429]] spacegroup = 194 cell = [[2.5225, 0, 0], [-1.26125, 2.1845490810462, 0], [0, 0, 16.5577]] ========================================= Step Time Energy fmax BFGS: 0 10:51:44 -118.623119 0.376151 BFGS: 1 10:51:45 -118.634237 0.365411 BFGS: 2 10:51:47 -118.642651 0.328161 BFGS: 3 10:51:48 -118.646638 0.295998 BFGS: 4 10:51:50 -118.653167 0.216773 BFGS: 5 10:51:51 -118.658260 0.155379 BFGS: 6 10:51:53 -118.663797 0.151334 BFGS: 7 10:51:54 -118.665944 0.058340 BFGS: 8 10:51:56 -118.666219 0.015854 BFGS: 9 10:51:57 -118.666236 0.007527 BFGS: 10 10:51:59 -118.666240 0.007085 BFGS: 11 10:52:00 -118.666243 0.006617 BFGS: 12 10:52:02 -118.666252 0.006101 BFGS: 13 10:52:03 -118.666257 0.005423 BFGS: 14 10:52:04 -118.666259 0.001888 BFGS: 15 10:52:06 -118.666259 0.000245 BFGS: 16 10:52:07 -118.666259 0.000011 BFGS: 17 10:52:09 -118.666259 0.000001 BFGS: 18 10:52:10 -118.666259 0.000000 BFGS: 19 10:52:12 -118.666259 0.000000 BFGS: 20 10:52:14 -118.666259 0.000000 Minimization converged after 20 steps. Maximum force component: 3.1320817905390597e-09 eV/Angstrom Maximum stress component: 3.833375928747206e-11 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'] basis = [[0.00000000e+00 0.00000000e+00 4.68740918e-02] [5.91125782e-35 1.51207149e-35 5.46874092e-01] [1.61336584e-35 0.00000000e+00 9.53125908e-01] [0.00000000e+00 0.00000000e+00 4.53125908e-01] [3.33333333e-01 6.66666667e-01 7.81233821e-02] [6.66666667e-01 3.33333333e-01 5.78123382e-01] [6.66666667e-01 3.33333333e-01 9.21876618e-01] [3.33333333e-01 6.66666667e-01 4.21876618e-01] [3.33333333e-01 6.66666667e-01 1.71871674e-01] [6.66666667e-01 3.33333333e-01 6.71871674e-01] [6.66666667e-01 3.33333333e-01 8.28128326e-01] [3.33333333e-01 6.66666667e-01 3.28128326e-01] [3.33333333e-01 6.66666667e-01 7.96876363e-01] [6.66666667e-01 3.33333333e-01 2.96876363e-01] [6.66666667e-01 3.33333333e-01 2.03123637e-01] [3.33333333e-01 6.66666667e-01 7.03123637e-01]] cellpar = Cell([[2.515006427016051, 4.658108894900506e-19, 3.524763893474126e-36], [-1.2575032135080255, 2.178059456477034, 7.045426772646974e-36], [2.2774950070212175e-35, 6.448994099215273e-35, 16.42813780173133]]) forces = [[ 1.11599451e-30 -5.01137570e-31 -3.13208179e-09] [-8.26662603e-32 7.15910814e-31 -3.13208179e-09] [-6.61330082e-31 1.22951098e-44 3.13208179e-09] [ 4.35296181e-45 -5.72728651e-31 3.13208179e-09] [ 2.47998781e-30 -5.72728651e-31 2.16497293e-09] [-1.40532642e-30 -1.43182163e-31 2.16497293e-09] [-3.30665041e-31 5.72728651e-31 -2.16497293e-09] [ 1.65332521e-30 -1.14545730e-30 -2.16497293e-09] [-3.30665041e-31 5.72728651e-31 1.59641475e-09] [ 8.26662603e-32 5.72728651e-31 1.59641475e-09] [-3.30665041e-31 -5.72728651e-31 -1.59641475e-09] [-4.13331301e-31 -6.26692762e-45 -1.59641475e-09] [-9.91995123e-31 8.59092977e-31 1.51078896e-09] [ 3.30665041e-31 5.72728651e-31 1.51078896e-09] [-7.43996342e-31 -2.86364326e-31 -1.51078896e-09] [-8.26662603e-32 -1.00227514e-30 -1.51078896e-09]] stress = [-2.06354435e-11 -2.06354435e-11 3.83337593e-11 7.34887924e-33 -1.22998504e-43 1.01209203e-26] energy per atom = -7.416641212342421 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0