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_LCBOP_LosFasolino_2003_C__SM_469631949122_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 16:59:01 -14.723675 0.234124 BFGS: 1 16:59:01 -14.724972 0.126350 BFGS: 2 16:59:01 -14.725668 0.081065 BFGS: 3 16:59:01 -14.725777 0.081349 BFGS: 4 16:59:01 -14.729124 0.178493 BFGS: 5 16:59:01 -14.732298 0.282523 BFGS: 6 16:59:01 -14.735442 0.361145 BFGS: 7 16:59:01 -14.738428 0.416392 BFGS: 8 16:59:01 -14.741136 0.438215 BFGS: 9 16:59:01 -14.743773 0.390381 BFGS: 10 16:59:01 -14.746533 0.225728 BFGS: 11 16:59:01 -14.748151 0.017047 BFGS: 12 16:59:01 -14.748165 0.000319 BFGS: 13 16:59:01 -14.748165 0.000019 BFGS: 14 16:59:01 -14.748165 0.000001 BFGS: 15 16:59:01 -14.748165 0.000000 BFGS: 16 16:59:01 -14.748165 0.000000 Minimization converged after 16 steps. Maximum force component: 1.9244546290650374e-31 eV/Angstrom Maximum stress component: 7.469846551973701e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C'] basis = [[3.33333330e-01 6.66666670e-01 7.83662901e-39] [6.66666663e-01 3.33333337e-01 9.43012263e-36]] cellpar = Cell([[2.4584147855104326, 6.91238885633132e-20, 4.075117122364901e-37], [-1.2292073927552163, 2.129049657291307, 5.423784593480141e-36], [5.805170242785204e-37, -1.6659354354739147e-37, 3.3643808933232204]]) forces = [[-1.11108440e-31 1.92445463e-31 -6.74954365e-36] [ 1.11108440e-31 -1.92445463e-31 1.34990873e-35]] stress = [ 7.46984655e-12 7.46984655e-12 3.95822321e-12 1.24069243e-47 5.84902036e-48 -1.86678354e-27] energy per atom = -7.37408270036865 =============================================== ==== 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 16:59:02 -14.746809 0.167836 BFGS: 1 16:59:02 -14.747440 0.089849 BFGS: 2 16:59:02 -14.747711 0.028193 BFGS: 3 16:59:02 -14.747722 0.027796 BFGS: 4 16:59:02 -14.748160 0.003937 BFGS: 5 16:59:02 -14.748165 0.000374 BFGS: 6 16:59:02 -14.748165 0.000004 BFGS: 7 16:59:02 -14.748165 0.000001 BFGS: 8 16:59:02 -14.748165 0.000000 BFGS: 9 16:59:02 -14.748165 0.000000 Minimization converged after 9 steps. Maximum force component: 6.998016833372774e-32 eV/Angstrom Maximum stress component: 4.471885187227664e-10 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 4.82930409e-37]] cellpar = Cell([[2.4584147856541163, 1.402833678825977e-18, -4.079155642636709e-37], [-1.2292073928270582, 2.1290496574157403, -1.962085985120263e-36], [2.7671826046233173e-36, 7.672711198763126e-37, 3.3643808934560138]]) forces = [[ 4.04030690e-32 6.99801683e-32 -7.79000653e-68] [-4.04030690e-32 -6.99801683e-32 -2.02486310e-35]] stress = [4.47188519e-10 4.47188519e-10 1.03900388e-11 2.01655838e-35 3.88086842e-36 1.17483833e-26] energy per atom = -7.374082700368636 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0