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 14:20:07 -211.785955 0.2431 BFGS: 1 14:20:07 -211.803415 0.2405 BFGS: 2 14:20:07 -211.825059 0.2318 BFGS: 3 14:20:07 -211.829653 0.2265 BFGS: 4 14:20:07 -211.844371 0.1990 BFGS: 5 14:20:07 -211.851599 0.1812 BFGS: 6 14:20:07 -211.868425 0.1422 BFGS: 7 14:20:07 -211.884780 0.1599 BFGS: 8 14:20:07 -211.900484 0.1379 BFGS: 9 14:20:07 -211.911822 0.0647 BFGS: 10 14:20:07 -211.913569 0.0241 BFGS: 11 14:20:07 -211.913957 0.0145 BFGS: 12 14:20:07 -211.914007 0.0063 BFGS: 13 14:20:07 -211.914019 0.0010 BFGS: 14 14:20:07 -211.914021 0.0002 BFGS: 15 14:20:07 -211.914021 0.0000 BFGS: 16 14:20:07 -211.914021 0.0000 BFGS: 17 14:20:07 -211.914021 0.0000 BFGS: 18 14:20:07 -211.914021 0.0000 BFGS: 19 14:20:07 -211.914021 0.0000 Minimization converged after 19 steps. Maximum force component: 6.580599562554074e-09 eV/Angstrom Maximum stress component: 1.3729377652687138e-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 9.47090520e-36] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [2.85146154e-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] [1.69348446e-37 3.06905701e-01 1.17902055e-01] [2.58064163e-37 6.93094299e-01 1.17902055e-01] [0.00000000e+00 3.06905701e-01 8.82097945e-01] [1.34080099e-37 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 1.18386315e-36] [6.93094299e-01 1.17902055e-01 2.36772630e-36] [3.06905701e-01 8.82097945e-01 9.47090520e-36] [6.93094299e-01 8.82097945e-01 9.47090520e-36] [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, -3.3873105945217003e-32, 2.6199994696936617e-33], [-3.388158032720575e-32, 10.16761282595978, 6.4866428124251e-19], [-1.0634779706802428e-33, 6.486642812425174e-19, 10.16761282595978]]) forces = [[-2.00072442e-64 6.26627520e-32 -8.35503360e-32] [-3.65496771e-64 1.04437920e-31 1.67100672e-31] [-8.35503360e-32 2.66513485e-51 4.17751680e-32] [ 1.67100672e-31 2.66513485e-51 4.17751680e-32] [ 9.39941280e-32 -8.35503360e-32 2.08875840e-32] [ 7.31065440e-32 1.67100672e-31 1.06605394e-50] [ 3.85420468e-10 3.85420468e-10 3.85420468e-10] [-3.85420468e-10 -3.85420468e-10 3.85420468e-10] [-3.85420468e-10 3.85420468e-10 -3.85420468e-10] [ 3.85420468e-10 -3.85420468e-10 -3.85420468e-10] [ 3.85420468e-10 3.85420468e-10 -3.85420468e-10] [-3.85420468e-10 -3.85420468e-10 -3.85420468e-10] [ 3.85420468e-10 -3.85420468e-10 3.85420468e-10] [-3.85420468e-10 3.85420468e-10 3.85420468e-10] [-3.85420468e-10 -3.85420468e-10 -3.85420468e-10] [ 3.85420468e-10 3.85420468e-10 -3.85420468e-10] [ 3.85420468e-10 -3.85420468e-10 3.85420468e-10] [-3.85420468e-10 3.85420468e-10 3.85420468e-10] [-3.85420468e-10 -3.85420468e-10 3.85420468e-10] [ 3.85420468e-10 3.85420468e-10 3.85420468e-10] [-3.85420468e-10 3.85420468e-10 -3.85420468e-10] [ 3.85420468e-10 -3.85420468e-10 -3.85420468e-10] [ 8.35503360e-32 6.58059956e-09 -5.36443595e-09] [-4.17751680e-32 -6.58059956e-09 -5.36443595e-09] [ 2.08875840e-32 6.58059956e-09 5.36443595e-09] [ 2.13674691e-41 -6.58059956e-09 5.36443595e-09] [-5.36443595e-09 4.19927651e-28 6.58059956e-09] [-5.36443595e-09 -4.19801020e-28 -6.58059956e-09] [ 5.36443595e-09 4.19802325e-28 6.58059956e-09] [ 5.36443595e-09 -4.19841490e-28 -6.58059956e-09] [ 6.58059956e-09 -5.36443595e-09 -3.42183274e-28] [-6.58059956e-09 -5.36443595e-09 -3.42225049e-28] [ 6.58059956e-09 5.36443595e-09 3.42225049e-28] [-6.58059956e-09 5.36443595e-09 3.42266824e-28] [ 6.58059956e-09 3.42235493e-28 5.36443595e-09] [-6.58059956e-09 3.42319043e-28 5.36443595e-09] [ 6.58059956e-09 -3.42151943e-28 -5.36443595e-09] [-6.58059956e-09 -3.42319043e-28 -5.36443595e-09] [ 8.35503360e-32 -5.36443595e-09 -6.58059956e-09] [ 8.35503360e-32 -5.36443595e-09 6.58059956e-09] [-8.35503360e-32 5.36443595e-09 -6.58059956e-09] [-1.85642287e-41 5.36443595e-09 6.58059956e-09] [-5.36443595e-09 6.58059956e-09 4.19906763e-28] [-5.36443595e-09 -6.58059956e-09 -4.19906763e-28] [ 5.36443595e-09 6.58059956e-09 4.19823213e-28] [ 5.36443595e-09 -6.58059956e-09 -4.19739663e-28]] stress = [-1.37293777e-10 -1.37293777e-10 -1.37293777e-10 7.49195090e-28 -2.44668158e-34 1.11239697e-51] 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