element(s): ['C'] AFLOW prototype label: A_hR2_166_c Parameter names: ['a', 'c/a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4675532', '5.0459694', '0.83331463'] model name: EDIP_LAMMPS_Marks_2000_C__MO_374144505645_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0. 0. 0.33331463]] spacegroup = 166 cell = [[2.4676, 0, 0], [-1.2338, 2.1370042863785, 0], [0, 0, 12.4512]] ========================================= Step Time Energy fmax BFGS: 0 16:01:01 -44.170265 0.221193 BFGS: 1 16:01:01 -44.171554 0.186541 BFGS: 2 16:01:01 -44.174707 0.001695 BFGS: 3 16:01:01 -44.174708 0.000470 BFGS: 4 16:01:01 -44.174708 0.000425 BFGS: 5 16:01:02 -44.174708 0.000090 BFGS: 6 16:01:02 -44.174708 0.000016 BFGS: 7 16:01:02 -44.174708 0.000000 BFGS: 8 16:01:02 -44.174708 0.000000 Minimization converged after 8 steps. Maximum force component: 3.351098133132965e-09 eV/Angstrom Maximum stress component: 4.018790450318016e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 0.00000000e+00 3.33333333e-01] [0.00000000e+00 1.00000000e+00 6.66666667e-01] [6.66666667e-01 3.33333333e-01 6.66666667e-01] [6.66666667e-01 3.33333333e-01 1.00000000e+00] [3.33333333e-01 6.66666667e-01 4.27613500e-11] [3.33333333e-01 6.66666667e-01 3.33333333e-01]] cellpar = Cell([[2.459366721310717, -4.030968167056506e-18, -8.220051406273511e-24], [-1.2296833606553585, 2.1298740578771245, 2.542929873792387e-19], [-4.149798704997709e-23, 4.44089090058137e-16, 12.451199921055172]]) forces = [[-2.58289383e-31 -1.19521036e-25 -3.35109813e-09] [ 4.19964237e-31 1.19521502e-25 3.35109813e-09] [-2.04397764e-31 -1.19521129e-25 -3.35109813e-09] [-1.05479041e-31 1.19521339e-25 3.35109813e-09] [ 1.18951945e-31 -1.19521782e-25 -3.35109813e-09] [-2.80626800e-31 1.19521409e-25 3.35109813e-09]] stress = [ 4.01879045e-11 4.01879045e-11 1.64139885e-19 -1.43335638e-27 2.20864738e-34 1.02334529e-26] energy per atom = -7.3624513072107804 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0