element(s): ['Si'] AFLOW prototype label: A_cP46_223_cik Parameter names: ['a', 'x2', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.227', '0.68367841', '0.30783925', '0.1171895'] model name: Sim_LAMMPS_EDIP_LucasBertolusPizzagalli_2009_SiC__SM_435704953434_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si'] representative atom coordinates = [[0.25 0. 0.5 ] [0.68367841 0.68367841 0.68367841] [0. 0.30783925 0.1171895 ]] spacegroup = 223 cell = [[10.227, 0, 0], [0, 10.227, 0], [0, 0, 10.227]] ========================================= Step Time Energy fmax BFGS: 0 16:38:53 -211.785955 0.243068 BFGS: 1 16:38:53 -211.803415 0.240525 BFGS: 2 16:38:53 -211.825059 0.231788 BFGS: 3 16:38:53 -211.829653 0.226466 BFGS: 4 16:38:53 -211.844371 0.199033 BFGS: 5 16:38:53 -211.851599 0.181220 BFGS: 6 16:38:53 -211.868425 0.142233 BFGS: 7 16:38:54 -211.884780 0.159920 BFGS: 8 16:38:54 -211.900484 0.137869 BFGS: 9 16:38:54 -211.911822 0.064668 BFGS: 10 16:38:54 -211.913569 0.024147 BFGS: 11 16:38:54 -211.913957 0.014485 BFGS: 12 16:38:54 -211.914007 0.006251 BFGS: 13 16:38:54 -211.914019 0.000982 BFGS: 14 16:38:54 -211.914021 0.000156 BFGS: 15 16:38:54 -211.914021 0.000025 BFGS: 16 16:38:54 -211.914021 0.000002 BFGS: 17 16:38:54 -211.914021 0.000000 BFGS: 18 16:38:54 -211.914021 0.000000 BFGS: 19 16:38:54 -211.914021 0.000000 Minimization converged after 19 steps. Maximum force component: 6.58059867209883e-09 eV/Angstrom Maximum stress component: 1.3729340953514064e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 7.57672416e-35 5.00000000e-01] [5.00000000e-01 2.50000000e-01 0.00000000e+00] [5.00000000e-01 7.50000000e-01 1.51534483e-34] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [6.83840168e-01 6.83840168e-01 6.83840168e-01] [3.16159832e-01 3.16159832e-01 6.83840168e-01] [3.16159832e-01 6.83840168e-01 3.16159832e-01] [6.83840168e-01 3.16159832e-01 3.16159832e-01] [1.83840168e-01 1.83840168e-01 8.16159832e-01] [8.16159832e-01 8.16159832e-01 8.16159832e-01] [1.83840168e-01 8.16159832e-01 1.83840168e-01] [8.16159832e-01 1.83840168e-01 1.83840168e-01] [3.16159832e-01 3.16159832e-01 3.16159832e-01] [6.83840168e-01 6.83840168e-01 3.16159832e-01] [6.83840168e-01 3.16159832e-01 6.83840168e-01] [3.16159832e-01 6.83840168e-01 6.83840168e-01] [8.16159832e-01 8.16159832e-01 1.83840168e-01] [1.83840168e-01 1.83840168e-01 1.83840168e-01] [8.16159832e-01 1.83840168e-01 8.16159832e-01] [1.83840168e-01 8.16159832e-01 8.16159832e-01] [0.00000000e+00 3.06905701e-01 1.17902055e-01] [1.64214167e-36 6.93094299e-01 1.17902055e-01] [0.00000000e+00 3.06905701e-01 8.82097945e-01] [0.00000000e+00 6.93094299e-01 8.82097945e-01] [1.17902055e-01 0.00000000e+00 3.06905701e-01] [1.17902055e-01 0.00000000e+00 6.93094299e-01] [8.82097945e-01 0.00000000e+00 3.06905701e-01] [8.82097945e-01 0.00000000e+00 6.93094299e-01] [3.06905701e-01 1.17902055e-01 3.78836208e-35] [6.93094299e-01 1.17902055e-01 0.00000000e+00] [3.06905701e-01 8.82097945e-01 1.51534483e-34] [6.93094299e-01 8.82097945e-01 1.51534483e-34] [8.06905701e-01 5.00000000e-01 3.82097945e-01] [1.93094299e-01 5.00000000e-01 3.82097945e-01] [8.06905701e-01 5.00000000e-01 6.17902055e-01] [1.93094299e-01 5.00000000e-01 6.17902055e-01] [5.00000000e-01 6.17902055e-01 1.93094299e-01] [5.00000000e-01 6.17902055e-01 8.06905701e-01] [5.00000000e-01 3.82097945e-01 1.93094299e-01] [5.00000000e-01 3.82097945e-01 8.06905701e-01] [6.17902055e-01 8.06905701e-01 5.00000000e-01] [6.17902055e-01 1.93094299e-01 5.00000000e-01] [3.82097945e-01 8.06905701e-01 5.00000000e-01] [3.82097945e-01 1.93094299e-01 5.00000000e-01]] cellpar = Cell([[10.167612825959782, 2.1843508326995996e-32, 9.990048234830643e-33], [2.7699975081843703e-32, 10.167612825959782, -7.75771078476771e-18], [-9.52908525440798e-33, -7.757710784767712e-18, 10.167612825959782]]) forces = [[-1.13809518e-64 -4.17751680e-32 3.18737227e-50] [-2.08875840e-32 4.17751680e-32 -3.18737227e-50] [-3.91516814e-65 -3.18737227e-50 4.17751680e-32] [ 3.91516814e-65 3.18737227e-50 -4.17751680e-32] [-4.17751680e-32 -8.97473425e-65 -4.10456172e-65] [ 4.17751680e-32 8.97473425e-65 4.10456172e-65] [ 3.85409265e-10 3.85409265e-10 3.85409265e-10] [-3.85409265e-10 -3.85409265e-10 3.85409265e-10] [-3.85409265e-10 3.85409265e-10 -3.85409265e-10] [ 3.85409265e-10 -3.85409265e-10 -3.85409265e-10] [ 3.85409265e-10 3.85409265e-10 -3.85409265e-10] [-3.85409265e-10 -3.85409265e-10 -3.85409265e-10] [ 3.85409265e-10 -3.85409265e-10 3.85409265e-10] [-3.85409265e-10 3.85409265e-10 3.85409265e-10] [-3.85409265e-10 -3.85409265e-10 -3.85409265e-10] [ 3.85409265e-10 3.85409265e-10 -3.85409265e-10] [ 3.85409265e-10 -3.85409265e-10 3.85409265e-10] [-3.85409265e-10 3.85409265e-10 3.85409265e-10] [-3.85409265e-10 -3.85409265e-10 3.85409265e-10] [ 3.85409265e-10 3.85409265e-10 3.85409265e-10] [-3.85409265e-10 3.85409265e-10 -3.85409265e-10] [ 3.85409265e-10 -3.85409265e-10 -3.85409265e-10] [-8.35503360e-32 6.58059867e-09 -5.36445141e-09] [-8.35503360e-32 -6.58059867e-09 -5.36445141e-09] [ 1.29001868e-41 6.58059867e-09 5.36445141e-09] [-2.29553129e-41 -6.58059867e-09 5.36445141e-09] [-5.36445141e-09 -5.02092349e-27 6.58059867e-09] [-5.36445141e-09 5.02079816e-27 -6.58059867e-09] [ 5.36445141e-09 -5.02088171e-27 6.58059867e-09] [ 5.36445141e-09 5.02092349e-27 -6.58059867e-09] [ 6.58059867e-09 -5.36445141e-09 4.09298262e-27] [-6.58059867e-09 -5.36445141e-09 4.09294084e-27] [ 6.58059867e-09 5.36445141e-09 -4.09302439e-27] [-6.58059867e-09 5.36445141e-09 -4.09298262e-27] [ 6.58059867e-09 -4.09281552e-27 5.36445141e-09] [-6.58059867e-09 -4.09298262e-27 5.36445141e-09] [ 6.58059867e-09 4.09298262e-27 -5.36445141e-09] [-6.58059867e-09 4.09298262e-27 -5.36445141e-09] [ 8.35503360e-32 -5.36445141e-09 -6.58059867e-09] [-8.35503360e-32 -5.36445141e-09 6.58059867e-09] [-4.17751680e-32 5.36445141e-09 -6.58059867e-09] [ 2.50651008e-31 5.36445141e-09 6.58059867e-09] [-5.36445141e-09 6.58059867e-09 -5.02092349e-27] [-5.36445141e-09 -6.58059867e-09 5.02088171e-27] [ 5.36445141e-09 6.58059867e-09 -5.02079816e-27] [ 5.36445141e-09 -6.58059867e-09 5.02096526e-27]] stress = [-1.37293410e-10 -1.37293410e-10 -1.37293410e-10 7.72905489e-29 -5.96145765e-35 3.44923917e-53] energy per atom = -4.606826533849613 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0