element(s): ['C'] AFLOW prototype label: A_hP2_191_c Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['2.4677', '1.6162824'] Parameter values for parameter set 1: ['2.4647', '1.3417049'] model name: Sim_LAMMPS_AIREBO_LJ_StuartTuteinHarrison_2000_CH__SM_069621990420_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0.33333333 0.66666667 0. ]] spacegroup = 191 cell = [[2.4677, 0, 0], [-1.23385, 2.1370908889189, 0], [0, 0, 3.9885]] ========================================= Step Time Energy fmax BFGS: 0 14:42:35 -14.869331 1.3015 BFGS: 1 14:42:35 -14.907601 0.7374 BFGS: 2 14:42:35 -14.924065 0.1158 BFGS: 3 14:42:35 -14.924491 0.1156 BFGS: 4 14:42:35 -14.924783 0.1158 BFGS: 5 14:42:35 -14.927296 0.1913 BFGS: 6 14:42:36 -14.931051 0.3354 BFGS: 7 14:42:36 -14.934945 0.4233 BFGS: 8 14:42:36 -14.938925 0.4760 BFGS: 9 14:42:36 -14.942817 0.4914 BFGS: 10 14:42:36 -14.946579 0.4419 BFGS: 11 14:42:36 -14.950522 0.2331 BFGS: 12 14:42:36 -14.952373 0.0096 BFGS: 13 14:42:36 -14.952380 0.0002 BFGS: 14 14:42:36 -14.952380 0.0000 BFGS: 15 14:42:36 -14.952380 0.0000 BFGS: 16 14:42:36 -14.952380 0.0000 Minimization converged after 16 steps. Maximum force component: 9.53515513876277e-31 eV/Angstrom Maximum stress component: 1.2616820946101586e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C'] basis = [[0.33333333 0.66666667 0. ] [0.66666666 0.33333334 0. ]] cellpar = Cell([[2.4174490269843822, -3.8899677295437174e-18, -1.914557543977788e-36], [-1.2087245134921911, 2.0935722697224493, -4.248134119520907e-36], [-3.121398365023615e-35, -3.671187187651454e-35, 3.383316137282868]]) forces = [[-9.53515514e-31 5.50512439e-31 2.71501244e-35] [ 9.53515514e-31 -5.50512439e-31 6.13622443e-67]] stress = [ 1.26168209e-11 1.26168209e-11 3.25395171e-12 -2.71900464e-35 1.70501767e-46 -3.48354988e-28] energy per atom = -7.476190131999724 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0.33333333 0.66666667 0. ]] spacegroup = 191 cell = [[2.4647, 0, 0], [-1.23235, 2.1344928127075, 0], [0, 0, 3.3069]] ========================================= Step Time Energy fmax BFGS: 0 14:42:37 -14.901629 1.2453 BFGS: 1 14:42:37 -14.936466 0.7010 BFGS: 2 14:42:37 -14.951053 0.0870 BFGS: 3 14:42:37 -14.951293 0.0539 BFGS: 4 14:42:37 -14.951338 0.0526 BFGS: 5 14:42:37 -14.952262 0.0367 BFGS: 6 14:42:37 -14.952371 0.0147 BFGS: 7 14:42:37 -14.952380 0.0016 BFGS: 8 14:42:37 -14.952380 0.0002 BFGS: 9 14:42:37 -14.952380 0.0000 BFGS: 10 14:42:37 -14.952380 0.0000 BFGS: 11 14:42:37 -14.952380 0.0000 BFGS: 12 14:42:38 -14.952380 0.0000 Minimization converged after 12 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 3.587494949097528e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C'] basis = [[3.33333330e-01 6.66666670e-01 0.00000000e+00] [6.66666663e-01 3.33333337e-01 5.04754293e-36]] cellpar = Cell([[2.4174490269698747, 1.584058308258312e-17, -6.902597452225969e-36], [-1.2087245134849374, 2.0935722697098837, 6.033034403177665e-37], [-2.4134985733130268e-37, -4.5158449998076485e-36, 3.383316137124625]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-3.58749495e-11 -3.58749495e-11 -8.62749100e-12 5.09813369e-36 9.81136287e-37 1.56603915e-26] energy per atom = -7.476190131999693 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0