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: Sim_LAMMPS_AIREBO_Morse_OConnorAndzelmRobbins_2015_CH__SM_460187474631_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 15:54:29 -44.438056 1.2671 BFGS: 1 15:54:29 -44.480838 1.0903 BFGS: 2 15:54:29 -44.564525 0.5693 BFGS: 3 15:54:29 -44.593669 0.0832 BFGS: 4 15:54:29 -44.593768 0.0833 BFGS: 5 15:54:29 -44.597926 0.0865 BFGS: 6 15:54:29 -44.601848 0.0897 BFGS: 7 15:54:29 -44.606874 0.0924 BFGS: 8 15:54:29 -44.611313 0.0953 BFGS: 9 15:54:29 -44.615788 0.0980 BFGS: 10 15:54:29 -44.620186 0.1237 BFGS: 11 15:54:29 -44.624227 0.1667 BFGS: 12 15:54:29 -44.627860 0.2152 BFGS: 13 15:54:29 -44.626075 0.2843 BFGS: 14 15:54:29 -44.633944 0.2221 BFGS: 15 15:54:29 -44.640396 0.1913 BFGS: 16 15:54:29 -44.646537 0.1687 BFGS: 17 15:54:29 -44.652539 0.1499 BFGS: 18 15:54:29 -44.658429 0.1336 BFGS: 19 15:54:29 -44.664202 0.1192 BFGS: 20 15:54:30 -44.669832 0.1070 BFGS: 21 15:54:30 -44.675281 0.1037 BFGS: 22 15:54:30 -44.680500 0.0991 BFGS: 23 15:54:30 -44.685426 0.0930 BFGS: 24 15:54:30 -44.689983 0.0851 BFGS: 25 15:54:30 -44.694083 0.0753 BFGS: 26 15:54:30 -44.697622 0.0631 BFGS: 27 15:54:30 -44.700480 0.0484 BFGS: 28 15:54:30 -44.702517 0.0308 BFGS: 29 15:54:30 -44.703576 0.0213 BFGS: 30 15:54:30 -44.703687 0.0151 BFGS: 31 15:54:30 -44.703694 0.0139 BFGS: 32 15:54:30 -44.703705 0.0084 BFGS: 33 15:54:30 -44.703711 0.0025 BFGS: 34 15:54:30 -44.703712 0.0003 BFGS: 35 15:54:30 -44.703712 0.0001 BFGS: 36 15:54:30 -44.703712 0.0000 BFGS: 37 15:54:30 -44.703712 0.0000 BFGS: 38 15:54:30 -44.703712 0.0000 BFGS: 39 15:54:31 -44.703712 0.0000 BFGS: 40 15:54:31 -44.703712 0.0000 BFGS: 41 15:54:31 -44.703712 0.0000 BFGS: 42 15:54:31 -44.703712 0.0000 BFGS: 43 15:54:31 -44.703712 0.0000 Minimization converged after 43 steps. Maximum force component: 3.283968700182183e-09 eV/Angstrom Maximum stress component: 6.156429617296366e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 0.00000000e+00 3.33257478e-01] [0.00000000e+00 1.00000000e+00 6.66742522e-01] [6.66666667e-01 3.33333333e-01 6.66590811e-01] [6.66666667e-01 3.33333333e-01 7.58552509e-05] [3.33333333e-01 6.66666667e-01 9.99924145e-01] [3.33333333e-01 6.66666667e-01 3.33409189e-01]] cellpar = Cell([[2.418530035185446, -4.1072418404712625e-18, -5.12244570880961e-16], [-1.209265017592723, 2.094508450286269, -1.9978097262074594e-15], [-2.8776015724280872e-15, -1.4052655599897351e-14, 9.881282818481155]]) forces = [[-9.56349490e-25 -4.67029141e-24 3.28396870e-09] [ 9.56350232e-25 4.67029233e-24 -3.28396870e-09] [-9.56348960e-25 -4.67029233e-24 3.28396870e-09] [ 9.56350549e-25 4.67029104e-24 -3.28396870e-09] [-9.56349702e-25 -4.67029104e-24 3.28396870e-09] [ 9.56351079e-25 4.67029178e-24 -3.28396870e-09]] stress = [-6.15642962e-10 -6.15642962e-10 -4.84313573e-12 -8.80747739e-25 -1.80311724e-25 -7.40996376e-25] energy per atom = -7.450618723899901 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0