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_001 ==== 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 10:50:32 -209.494385 0.281528 BFGS: 1 10:50:33 -209.506619 0.273677 BFGS: 2 10:50:33 -209.540540 0.226027 BFGS: 3 10:50:33 -209.543792 0.219437 BFGS: 4 10:50:33 -209.567911 0.175946 BFGS: 5 10:50:34 -209.589352 0.138157 BFGS: 6 10:50:34 -209.609527 0.119117 BFGS: 7 10:50:34 -209.627733 0.108051 BFGS: 8 10:50:34 -209.642698 0.089096 BFGS: 9 10:50:35 -209.653031 0.065200 BFGS: 10 10:50:35 -209.656986 0.042826 BFGS: 11 10:50:35 -209.657935 0.027457 BFGS: 12 10:50:35 -209.658486 0.006610 BFGS: 13 10:50:36 -209.658523 0.005744 BFGS: 14 10:50:36 -209.658536 0.003169 BFGS: 15 10:50:36 -209.658540 0.001042 BFGS: 16 10:50:36 -209.658541 0.000368 BFGS: 17 10:50:37 -209.658542 0.000091 BFGS: 18 10:50:37 -209.658542 0.000021 BFGS: 19 10:50:37 -209.658542 0.000003 BFGS: 20 10:50:37 -209.658542 0.000001 BFGS: 21 10:50:37 -209.658542 0.000000 BFGS: 22 10:50:38 -209.658542 0.000000 Minimization converged after 22 steps. Maximum force component: 8.960746002466185e-10 eV/Angstrom Maximum stress component: 3.901256000178721e-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 0.00000000e+00 5.00000000e-01] [7.50000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 2.50000000e-01 3.79635254e-35] [5.00000000e-01 7.50000000e-01 1.51854102e-34] [6.11254193e-37 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] [0.00000000e+00 3.07418091e-01 1.17574713e-01] [0.00000000e+00 6.92581909e-01 1.17574713e-01] [0.00000000e+00 3.07418091e-01 8.82425287e-01] [1.52156280e-38 6.92581909e-01 8.82425287e-01] [1.17574713e-01 0.00000000e+00 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 5.69452881e-35] [6.92581909e-01 1.17574713e-01 5.69452881e-35] [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, -4.434561259359697e-32, 6.367856509716011e-32], [5.115300173955118e-33, 10.146212310021188, -1.177584032868288e-17], [-6.465932474053998e-32, -1.1775840328682732e-17, 10.146212310021188]]) forces = [[ 8.33744815e-32 2.08436204e-32 -8.33744815e-32] [-1.04218102e-31 2.08436204e-32 -2.41914064e-50] [-4.16872408e-32 2.91810685e-31 -3.12654306e-32] [ 4.16872408e-32 -5.00246889e-31 -5.21090510e-32] [-1.65702636e-63 -1.25061722e-31 2.50123445e-31] [ 2.65662570e-63 4.83828128e-49 -4.16872408e-31] [ 8.96074600e-10 8.96074600e-10 8.96074600e-10] [-8.96074600e-10 -8.96074600e-10 8.96074600e-10] [-8.96074600e-10 8.96074600e-10 -8.96074600e-10] [ 8.96074600e-10 -8.96074600e-10 -8.96074600e-10] [ 8.96074600e-10 8.96074600e-10 -8.96074600e-10] [-8.96074600e-10 -8.96074600e-10 -8.96074600e-10] [ 8.96074600e-10 -8.96074600e-10 8.96074600e-10] [-8.96074600e-10 8.96074600e-10 8.96074600e-10] [-8.96074600e-10 -8.96074600e-10 -8.96074600e-10] [ 8.96074600e-10 8.96074600e-10 -8.96074600e-10] [ 8.96074600e-10 -8.96074600e-10 8.96074600e-10] [-8.96074600e-10 8.96074600e-10 8.96074600e-10] [-8.96074600e-10 -8.96074600e-10 8.96074600e-10] [ 8.96074600e-10 8.96074600e-10 8.96074600e-10] [-8.96074600e-10 8.96074600e-10 -8.96074600e-10] [ 8.96074600e-10 -8.96074600e-10 -8.96074600e-10] [ 4.76568721e-43 3.11374185e-10 -5.01489153e-11] [ 1.62604776e-43 -3.11374185e-10 -5.01489153e-11] [-1.62604776e-43 3.11374185e-10 5.01489153e-11] [-4.76568721e-43 -3.11374185e-10 5.01489153e-11] [-5.01489153e-11 -3.61385369e-28 3.11374185e-10] [-5.01489153e-11 3.61385369e-28 -3.11374185e-10] [ 5.01489153e-11 -3.61385369e-28 3.11374185e-10] [ 5.01489153e-11 3.61385369e-28 -3.11374185e-10] [ 3.11374185e-10 -5.01489153e-11 5.82035543e-29] [-3.11374185e-10 -5.01489153e-11 5.82035543e-29] [ 3.11374185e-10 5.01489153e-11 -5.82035543e-29] [-3.11374185e-10 5.01489153e-11 -5.82035543e-29] [ 3.11374185e-10 -5.82035543e-29 5.01489153e-11] [-3.11374185e-10 -5.82035543e-29 5.01489153e-11] [ 3.11374185e-10 5.82035543e-29 -5.01489153e-11] [-3.11374185e-10 5.82035543e-29 -5.01489153e-11] [ 1.95902837e-42 -5.01489153e-11 -3.11374185e-10] [-2.00959438e-42 -5.01489153e-11 3.11374185e-10] [ 2.00959438e-42 5.01489153e-11 -3.11374185e-10] [-1.95902837e-42 5.01489153e-11 3.11374185e-10] [-5.01489153e-11 3.11374185e-10 -3.61385369e-28] [-5.01489153e-11 -3.11374185e-10 3.61385369e-28] [ 5.01489153e-11 3.11374185e-10 -3.61385369e-28] [ 5.01489153e-11 -3.11374185e-10 3.61385369e-28]] stress = [3.90125600e-11 3.90125600e-11 3.90125600e-11 2.93903307e-28 3.99108809e-35 3.40813619e-52] energy per atom = -4.557794381281235 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0