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 14:21:43 -211.785955 0.2431 BFGS: 1 14:21:43 -211.803415 0.2405 BFGS: 2 14:21:43 -211.825059 0.2318 BFGS: 3 14:21:44 -211.829653 0.2265 BFGS: 4 14:21:44 -211.844371 0.1990 BFGS: 5 14:21:44 -211.851599 0.1812 BFGS: 6 14:21:44 -211.868425 0.1422 BFGS: 7 14:21:44 -211.884780 0.1599 BFGS: 8 14:21:44 -211.900484 0.1379 BFGS: 9 14:21:45 -211.911822 0.0647 BFGS: 10 14:21:45 -211.913569 0.0241 BFGS: 11 14:21:45 -211.913957 0.0145 BFGS: 12 14:21:45 -211.914007 0.0063 BFGS: 13 14:21:45 -211.914019 0.0010 BFGS: 14 14:21:45 -211.914021 0.0002 BFGS: 15 14:21:45 -211.914021 0.0000 BFGS: 16 14:21:46 -211.914021 0.0000 BFGS: 17 14:21:46 -211.914021 0.0000 BFGS: 18 14:21:46 -211.914021 0.0000 BFGS: 19 14:21:46 -211.914021 0.0000 Minimization converged after 19 steps. Maximum force component: 6.580606079042813e-09 eV/Angstrom Maximum stress component: 1.3729378412823392e-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 0.00000000e+00 5.00000000e-01] [5.00000000e-01 2.50000000e-01 0.00000000e+00] [5.00000000e-01 7.50000000e-01 2.36772630e-35] [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] [2.44593739e-37 6.93094299e-01 1.17902055e-01] [7.03485371e-37 3.06905701e-01 8.82097945e-01] [3.69791072e-37 6.93094299e-01 8.82097945e-01] [1.17902055e-01 1.18386315e-35 3.06905701e-01] [1.17902055e-01 0.00000000e+00 6.93094299e-01] [8.82097945e-01 1.42063578e-35 3.06905701e-01] [8.82097945e-01 0.00000000e+00 6.93094299e-01] [3.06905701e-01 1.17902055e-01 3.55158945e-36] [6.93094299e-01 1.17902055e-01 1.18386315e-35] [3.06905701e-01 8.82097945e-01 5.68254312e-35] [6.93094299e-01 8.82097945e-01 4.73545260e-35] [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([[10.16761282595978, -1.4738452308977909e-32, -3.892371268797624e-32], [1.4668684086704202e-31, 10.16761282595978, -5.297051105791003e-19], [-1.2313136015589053e-31, -5.29705110578985e-19, 10.16761282595978]]) forces = [[ 2.52951865e-64 1.08818660e-51 -2.08875840e-32] [-8.35503360e-32 -2.17637319e-51 4.17751680e-32] [-2.08875840e-32 3.02775751e-65 7.99619667e-65] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 6.02684969e-64 4.17751680e-32 -2.17637319e-51] [-6.02684969e-64 -4.17751680e-32 2.17637319e-51] [ 3.85416980e-10 3.85416980e-10 3.85416980e-10] [-3.85416980e-10 -3.85416980e-10 3.85416980e-10] [-3.85416980e-10 3.85416980e-10 -3.85416980e-10] [ 3.85416980e-10 -3.85416980e-10 -3.85416980e-10] [ 3.85416980e-10 3.85416980e-10 -3.85416980e-10] [-3.85416980e-10 -3.85416980e-10 -3.85416980e-10] [ 3.85416980e-10 -3.85416980e-10 3.85416980e-10] [-3.85416980e-10 3.85416980e-10 3.85416980e-10] [-3.85416980e-10 -3.85416980e-10 -3.85416980e-10] [ 3.85416980e-10 3.85416980e-10 -3.85416980e-10] [ 3.85416980e-10 -3.85416980e-10 3.85416980e-10] [-3.85416980e-10 3.85416980e-10 3.85416980e-10] [-3.85416980e-10 -3.85416980e-10 3.85416980e-10] [ 3.85416980e-10 3.85416980e-10 3.85416980e-10] [-3.85416980e-10 3.85416980e-10 -3.85416980e-10] [ 3.85416980e-10 -3.85416980e-10 -3.85416980e-10] [ 1.14881712e-31 6.58060608e-09 -5.36444712e-09] [-9.39941281e-32 -6.58060608e-09 -5.36444712e-09] [ 9.52996021e-32 6.58060608e-09 5.36444712e-09] [ 5.22189599e-32 -6.58060608e-09 5.36444712e-09] [-5.36444712e-09 -3.42748217e-28 6.58060608e-09] [-5.36444712e-09 3.42716885e-28 -6.58060608e-09] [ 5.36444712e-09 -3.42716885e-28 6.58060608e-09] [ 5.36444712e-09 3.42915317e-28 -6.58060608e-09] [ 6.58060608e-09 -5.36444712e-09 2.79588059e-28] [-6.58060608e-09 -5.36444712e-09 2.79400070e-28] [ 6.58060608e-09 5.36444712e-09 -2.79400070e-28] [-6.58060608e-09 5.36444712e-09 -2.79420958e-28] [ 6.58060608e-09 -2.79473177e-28 5.36444712e-09] [-6.58060608e-09 -2.79473177e-28 5.36444712e-09] [ 6.58060608e-09 2.79556727e-28 -5.36444712e-09] [-6.58060608e-09 2.79473177e-28 -5.36444712e-09] [ 2.29996716e-42 -5.36444712e-09 -6.58060608e-09] [ 8.35503359e-32 -5.36444712e-09 6.58060608e-09] [ 1.57084343e-40 5.36444712e-09 -6.58060608e-09] [-2.29996716e-42 5.36444712e-09 6.58060608e-09] [-5.36444712e-09 6.58060608e-09 -3.42748217e-28] [-5.36444712e-09 -6.58060608e-09 3.42831767e-28] [ 5.36444712e-09 6.58060608e-09 -3.42831767e-28] [ 5.36444712e-09 -6.58060608e-09 3.42831767e-28]] stress = [-1.37293784e-10 -1.37293784e-10 -1.37293784e-10 -2.17831619e-26 -7.94861020e-35 1.06849372e-51] energy per atom = -4.606826533849612 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0