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 12:44:20 -14.869331 1.301488 BFGS: 1 12:44:21 -14.907601 0.737415 BFGS: 2 12:44:22 -14.924065 0.115828 BFGS: 3 12:44:22 -14.924491 0.115626 BFGS: 4 12:44:23 -14.924783 0.115777 BFGS: 5 12:44:24 -14.927296 0.191312 BFGS: 6 12:44:24 -14.931051 0.335426 BFGS: 7 12:44:25 -14.934945 0.423346 BFGS: 8 12:44:25 -14.938925 0.475972 BFGS: 9 12:44:26 -14.942817 0.491383 BFGS: 10 12:44:26 -14.946579 0.441928 BFGS: 11 12:44:27 -14.950522 0.233086 BFGS: 12 12:44:28 -14.952373 0.009563 BFGS: 13 12:44:28 -14.952380 0.000246 BFGS: 14 12:44:29 -14.952380 0.000006 BFGS: 15 12:44:30 -14.952380 0.000000 BFGS: 16 12:44:30 -14.952380 0.000000 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 12:44:48 -14.901629 1.245299 BFGS: 1 12:44:49 -14.936466 0.701028 BFGS: 2 12:44:50 -14.951053 0.087044 BFGS: 3 12:44:51 -14.951293 0.053896 BFGS: 4 12:44:52 -14.951338 0.052595 BFGS: 5 12:44:53 -14.952262 0.036710 BFGS: 6 12:44:54 -14.952371 0.014671 BFGS: 7 12:44:55 -14.952380 0.001622 BFGS: 8 12:44:56 -14.952380 0.000194 BFGS: 9 12:44:57 -14.952380 0.000007 BFGS: 10 12:44:58 -14.952380 0.000001 BFGS: 11 12:44:59 -14.952380 0.000000 BFGS: 12 12:45:00 -14.952380 0.000000 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