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: EDIP_LAMMPS_JiangMorganSzlufarska_2012_SiC__MO_667792548433_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 16:37:56 -211.785955 0.243068 BFGS: 1 16:37:57 -211.803415 0.240525 BFGS: 2 16:37:57 -211.825059 0.231788 BFGS: 3 16:37:57 -211.829653 0.226466 BFGS: 4 16:37:57 -211.844371 0.199033 BFGS: 5 16:37:57 -211.851599 0.181220 BFGS: 6 16:37:57 -211.868425 0.142233 BFGS: 7 16:37:57 -211.884780 0.159920 BFGS: 8 16:37:57 -211.900484 0.137869 BFGS: 9 16:37:57 -211.911822 0.064668 BFGS: 10 16:37:57 -211.913569 0.024147 BFGS: 11 16:37:57 -211.913957 0.014485 BFGS: 12 16:37:57 -211.914007 0.006251 BFGS: 13 16:37:57 -211.914019 0.000982 BFGS: 14 16:37:57 -211.914021 0.000156 BFGS: 15 16:37:57 -211.914021 0.000025 BFGS: 16 16:37:57 -211.914021 0.000002 BFGS: 17 16:37:57 -211.914021 0.000000 BFGS: 18 16:37:57 -211.914021 0.000000 BFGS: 19 16:37:57 -211.914021 0.000000 Minimization converged after 19 steps. Maximum force component: 6.580595523684142e-09 eV/Angstrom Maximum stress component: 1.372944443729971e-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 9.47090520e-36 5.00000000e-01] [7.50000000e-01 1.89418104e-35 5.00000000e-01] [5.00000000e-01 2.50000000e-01 0.00000000e+00] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [2.43964057e-36 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] [5.04454732e-37 3.06905701e-01 1.17902055e-01] [3.54491324e-37 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 1.42063578e-35 3.06905701e-01] [1.17902055e-01 2.36772630e-35 6.93094299e-01] [8.82097945e-01 2.36772630e-36 3.06905701e-01] [8.82097945e-01 1.89418104e-35 6.93094299e-01] [3.06905701e-01 1.17902055e-01 5.91931575e-37] [6.93094299e-01 1.17902055e-01 0.00000000e+00] [3.06905701e-01 8.82097945e-01 0.00000000e+00] [6.93094299e-01 8.82097945e-01 0.00000000e+00] [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([[10.167612825959777, -2.2076491973990242e-32, 1.273856084852314e-32], [-3.853604966003429e-32, 10.167612825959777, 4.283795442059481e-19], [-1.2054522850720802e-32, 4.283795442059587e-19, 10.167612825959777]]) forces = [[-1.67100672e-31 -8.35503360e-32 -3.52012370e-51] [ 1.67100672e-31 3.52012370e-51 8.35503360e-32] [-2.17606679e-64 8.35503360e-32 -8.35503360e-32] [ 8.35503360e-32 -1.25325504e-31 -5.28018555e-51] [-1.25325504e-31 3.52012370e-51 8.35503360e-32] [-2.17606679e-64 8.35503360e-32 -8.35503360e-32] [ 3.85412806e-10 3.85412806e-10 3.85412806e-10] [-3.85412806e-10 -3.85412806e-10 3.85412806e-10] [-3.85412806e-10 3.85412806e-10 -3.85412806e-10] [ 3.85412806e-10 -3.85412806e-10 -3.85412806e-10] [ 3.85412806e-10 3.85412806e-10 -3.85412806e-10] [-3.85412806e-10 -3.85412806e-10 -3.85412806e-10] [ 3.85412806e-10 -3.85412806e-10 3.85412806e-10] [-3.85412806e-10 3.85412806e-10 3.85412806e-10] [-3.85412806e-10 -3.85412806e-10 -3.85412806e-10] [ 3.85412806e-10 3.85412806e-10 -3.85412806e-10] [ 3.85412806e-10 -3.85412806e-10 3.85412806e-10] [-3.85412806e-10 3.85412806e-10 3.85412806e-10] [-3.85412806e-10 -3.85412806e-10 3.85412806e-10] [ 3.85412806e-10 3.85412806e-10 3.85412806e-10] [-3.85412806e-10 3.85412806e-10 -3.85412806e-10] [ 3.85412806e-10 -3.85412806e-10 -3.85412806e-10] [-8.35503360e-32 6.58059552e-09 -5.36442978e-09] [ 2.50651008e-31 -6.58059552e-09 -5.36442978e-09] [-8.35503361e-32 6.58059552e-09 5.36442978e-09] [-8.35503360e-32 -6.58059552e-09 5.36442978e-09] [-5.36442978e-09 2.77335700e-28 6.58059552e-09] [-5.36442978e-09 -2.77085049e-28 -6.58059552e-09] [ 5.36442978e-09 2.77168599e-28 6.58059552e-09] [ 5.36442978e-09 -2.77419250e-28 -6.58059552e-09] [ 6.58059552e-09 -5.36442978e-09 -2.25929381e-28] [-6.58059552e-09 -5.36442978e-09 -2.25929381e-28] [ 6.58059552e-09 5.36442978e-09 2.25929381e-28] [-6.58059552e-09 5.36442978e-09 2.25929381e-28] [ 6.58059552e-09 2.26138257e-28 5.36442978e-09] [-6.58059552e-09 2.26096482e-28 5.36442978e-09] [ 6.58059552e-09 -2.25929381e-28 -5.36442978e-09] [-6.58059552e-09 -2.26054707e-28 -5.36442978e-09] [-4.17751680e-32 -5.36442978e-09 -6.58059552e-09] [ 8.35503360e-32 -5.36442978e-09 6.58059552e-09] [ 8.35503360e-32 5.36442978e-09 -6.58059552e-09] [ 4.17751680e-32 5.36442978e-09 6.58059552e-09] [-5.36442978e-09 6.58059552e-09 2.77377475e-28] [-5.36442978e-09 -6.58059552e-09 -2.77252149e-28] [ 5.36442978e-09 6.58059552e-09 2.77419250e-28] [ 5.36442978e-09 -6.58059552e-09 -2.77210374e-28]] stress = [-1.37294444e-10 -1.37294444e-10 -1.37294444e-10 -2.19837177e-29 -1.22135359e-58 2.98160599e-58] energy per atom = -4.606826533849614 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0