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: MEAM_LAMMPS_DuLenoskyHennig_2011_Si__MO_883726743759_002 ==== 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 17:35:55 -209.494385 0.281528 BFGS: 1 17:35:55 -209.506619 0.273677 BFGS: 2 17:35:55 -209.540540 0.226027 BFGS: 3 17:35:55 -209.543792 0.219437 BFGS: 4 17:35:55 -209.567911 0.175946 BFGS: 5 17:35:55 -209.589352 0.138157 BFGS: 6 17:35:56 -209.609527 0.119117 BFGS: 7 17:35:56 -209.627733 0.108051 BFGS: 8 17:35:56 -209.642698 0.089096 BFGS: 9 17:35:56 -209.653031 0.065200 BFGS: 10 17:35:56 -209.656986 0.042826 BFGS: 11 17:35:56 -209.657935 0.027457 BFGS: 12 17:35:56 -209.658486 0.006610 BFGS: 13 17:35:56 -209.658523 0.005744 BFGS: 14 17:35:56 -209.658536 0.003169 BFGS: 15 17:35:56 -209.658540 0.001042 BFGS: 16 17:35:57 -209.658541 0.000368 BFGS: 17 17:35:57 -209.658542 0.000091 BFGS: 18 17:35:57 -209.658542 0.000021 BFGS: 19 17:35:57 -209.658542 0.000003 BFGS: 20 17:35:57 -209.658542 0.000001 BFGS: 21 17:35:57 -209.658542 0.000000 BFGS: 22 17:35:57 -209.658542 0.000000 Minimization converged after 22 steps. Maximum force component: 8.960740123361316e-10 eV/Angstrom Maximum stress component: 3.9012606203143986e-11 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 1.51854102e-34 5.00000000e-01] [7.50000000e-01 1.51854102e-34 5.00000000e-01] [5.00000000e-01 2.50000000e-01 6.64361695e-35] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [1.22251412e-35 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [6.83720799e-01 6.83720799e-01 6.83720799e-01] [3.16279201e-01 3.16279201e-01 6.83720799e-01] [3.16279201e-01 6.83720799e-01 3.16279201e-01] [6.83720799e-01 3.16279201e-01 3.16279201e-01] [1.83720799e-01 1.83720799e-01 8.16279201e-01] [8.16279201e-01 8.16279201e-01 8.16279201e-01] [1.83720799e-01 8.16279201e-01 1.83720799e-01] [8.16279201e-01 1.83720799e-01 1.83720799e-01] [3.16279201e-01 3.16279201e-01 3.16279201e-01] [6.83720799e-01 6.83720799e-01 3.16279201e-01] [6.83720799e-01 3.16279201e-01 6.83720799e-01] [3.16279201e-01 6.83720799e-01 6.83720799e-01] [8.16279201e-01 8.16279201e-01 1.83720799e-01] [1.83720799e-01 1.83720799e-01 1.83720799e-01] [8.16279201e-01 1.83720799e-01 8.16279201e-01] [1.83720799e-01 8.16279201e-01 8.16279201e-01] [1.03073658e-36 3.07418091e-01 1.17574713e-01] [0.00000000e+00 6.92581909e-01 1.17574713e-01] [0.00000000e+00 3.07418091e-01 8.82425287e-01] [1.19624455e-36 6.92581909e-01 8.82425287e-01] [1.17574713e-01 1.89817627e-35 3.07418091e-01] [1.17574713e-01 0.00000000e+00 6.92581909e-01] [8.82425287e-01 0.00000000e+00 3.07418091e-01] [8.82425287e-01 0.00000000e+00 6.92581909e-01] [3.07418091e-01 1.17574713e-01 0.00000000e+00] [6.92581909e-01 1.17574713e-01 0.00000000e+00] [3.07418091e-01 8.82425287e-01 0.00000000e+00] [6.92581909e-01 8.82425287e-01 0.00000000e+00] [8.07418091e-01 5.00000000e-01 3.82425287e-01] [1.92581909e-01 5.00000000e-01 3.82425287e-01] [8.07418091e-01 5.00000000e-01 6.17574713e-01] [1.92581909e-01 5.00000000e-01 6.17574713e-01] [5.00000000e-01 6.17574713e-01 1.92581909e-01] [5.00000000e-01 6.17574713e-01 8.07418091e-01] [5.00000000e-01 3.82425287e-01 1.92581909e-01] [5.00000000e-01 3.82425287e-01 8.07418091e-01] [6.17574713e-01 8.07418091e-01 5.00000000e-01] [6.17574713e-01 1.92581909e-01 5.00000000e-01] [3.82425287e-01 8.07418091e-01 5.00000000e-01] [3.82425287e-01 1.92581909e-01 5.00000000e-01]] cellpar = Cell([[10.146212310021188, -9.788579701867197e-32, 2.9068258465466964e-32], [-2.819338858244069e-32, 10.146212310021188, -1.916462436022317e-18], [-1.311382189441757e-32, -1.9164624360222797e-18, 10.146212310021188]]) forces = [[ 5.00246889e-31 5.99254086e-32 -1.13189820e-50] [-1.66748963e-31 -5.99254086e-32 1.13189820e-50] [ 4.17885782e-64 -1.66748963e-31 3.51736094e-32] [-6.47875591e-64 2.50123445e-31 -3.64763357e-32] [ 5.73199561e-32 -4.72444466e-50 2.50123445e-31] [-5.73199561e-32 3.14962978e-50 -1.66748963e-31] [ 8.96074012e-10 8.96074012e-10 8.96074012e-10] [-8.96074012e-10 -8.96074012e-10 8.96074012e-10] [-8.96074012e-10 8.96074012e-10 -8.96074012e-10] [ 8.96074012e-10 -8.96074012e-10 -8.96074012e-10] [ 8.96074012e-10 8.96074012e-10 -8.96074012e-10] [-8.96074012e-10 -8.96074012e-10 -8.96074012e-10] [ 8.96074012e-10 -8.96074012e-10 8.96074012e-10] [-8.96074012e-10 8.96074012e-10 8.96074012e-10] [-8.96074012e-10 -8.96074012e-10 -8.96074012e-10] [ 8.96074012e-10 8.96074012e-10 -8.96074012e-10] [ 8.96074012e-10 -8.96074012e-10 8.96074012e-10] [-8.96074012e-10 8.96074012e-10 8.96074012e-10] [-8.96074012e-10 -8.96074012e-10 8.96074012e-10] [ 8.96074012e-10 8.96074012e-10 8.96074012e-10] [-8.96074012e-10 8.96074012e-10 -8.96074012e-10] [ 8.96074012e-10 -8.96074012e-10 -8.96074012e-10] [-8.33744815e-32 3.11373489e-10 -5.01436915e-11] [-1.66748963e-31 -3.11373489e-10 -5.01436915e-11] [ 1.66748963e-31 3.11373489e-10 5.01436915e-11] [ 8.33744815e-32 -3.11373489e-10 5.01436915e-11] [-5.01436915e-11 -5.88970064e-29 3.11373489e-10] [-5.01436915e-11 5.88136319e-29 -3.11373489e-10] [ 5.01436915e-11 -5.89803808e-29 3.11373489e-10] [ 5.01436915e-11 5.88970064e-29 -3.11373489e-10] [ 3.11373489e-10 -5.01436915e-11 9.30461811e-30] [-3.11373489e-10 -5.01436915e-11 9.38799259e-30] [ 3.11373489e-10 5.01436915e-11 -9.38799259e-30] [-3.11373489e-10 5.01436915e-11 -9.34630535e-30] [ 3.11373489e-10 -9.80486500e-30 5.01436915e-11] [-3.11373489e-10 -9.47136708e-30 5.01436915e-11] [ 3.11373489e-10 9.47136708e-30 -5.01436915e-11] [-3.11373489e-10 9.80486500e-30 -5.01436915e-11] [ 1.66748963e-31 -5.01436915e-11 -3.11373489e-10] [-2.63110589e-43 -5.01436915e-11 3.11373489e-10] [ 2.63110589e-43 5.01436915e-11 -3.11373489e-10] [-1.66748963e-31 5.01436915e-11 3.11373489e-10] [-5.01436915e-11 3.11373489e-10 -5.88136319e-29] [-5.01436915e-11 -3.11373489e-10 5.91471298e-29] [ 5.01436915e-11 3.11373489e-10 -5.91471298e-29] [ 5.01436915e-11 -3.11373489e-10 5.88136319e-29]] stress = [ 3.90126062e-11 3.90126062e-11 3.90126062e-11 2.17791209e-27 -3.19287047e-34 -2.19229329e-50] energy per atom = -4.557794381281236 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0