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_MEAM_DuLenoskyHennig_2011_Si__SM_662785656123_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 14:21:42 -209.494385 0.2815 BFGS: 1 14:21:42 -209.506619 0.2737 BFGS: 2 14:21:42 -209.540540 0.2260 BFGS: 3 14:21:42 -209.543792 0.2194 BFGS: 4 14:21:42 -209.567911 0.1759 BFGS: 5 14:21:42 -209.589352 0.1382 BFGS: 6 14:21:42 -209.609527 0.1191 BFGS: 7 14:21:42 -209.627733 0.1081 BFGS: 8 14:21:42 -209.642698 0.0891 BFGS: 9 14:21:42 -209.653031 0.0652 BFGS: 10 14:21:42 -209.656986 0.0428 BFGS: 11 14:21:43 -209.657935 0.0275 BFGS: 12 14:21:43 -209.658486 0.0066 BFGS: 13 14:21:43 -209.658523 0.0057 BFGS: 14 14:21:43 -209.658536 0.0032 BFGS: 15 14:21:43 -209.658540 0.0010 BFGS: 16 14:21:43 -209.658541 0.0004 BFGS: 17 14:21:43 -209.658542 0.0001 BFGS: 18 14:21:43 -209.658542 0.0000 BFGS: 19 14:21:43 -209.658542 0.0000 BFGS: 20 14:21:43 -209.658542 0.0000 BFGS: 21 14:21:43 -209.658542 0.0000 BFGS: 22 14:21:43 -209.658542 0.0000 Minimization converged after 22 steps. Maximum force component: 8.960688115336444e-10 eV/Angstrom Maximum stress component: 3.901307980172561e-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 7.59270508e-35] [5.00000000e-01 7.50000000e-01 2.27781152e-34] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [3.00142939e-36 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] [1.55985076e-37 6.92581909e-01 8.82425287e-01] [1.17574713e-01 7.59270508e-35 3.07418091e-01] [1.17574713e-01 0.00000000e+00 6.92581909e-01] [8.82425287e-01 7.59270508e-35 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([[10.146212310021191, -8.552241543630678e-32, 4.3526320001662683e-32], [-1.1299927313535775e-31, 10.146212310021191, -7.631233896562648e-18], [9.633318251209579e-32, -7.63123389656256e-18, 10.146212310021191]]) forces = [[-2.18858014e-31 1.04218102e-32 -2.08436204e-32] [ 8.33744815e-32 -1.04218102e-32 -4.16872408e-32] [ 1.95604795e-63 -1.66748963e-31 1.04218102e-32] [-4.16872408e-32 8.33744815e-32 -9.37962917e-32] [-1.15316058e-63 -2.08436204e-32 -1.45905343e-31] [-6.25308612e-32 -2.08436204e-32 8.33744815e-32] [ 8.96068812e-10 8.96068812e-10 8.96068812e-10] [-8.96068812e-10 -8.96068812e-10 8.96068812e-10] [-8.96068812e-10 8.96068812e-10 -8.96068812e-10] [ 8.96068812e-10 -8.96068812e-10 -8.96068812e-10] [ 8.96068812e-10 8.96068812e-10 -8.96068812e-10] [-8.96068812e-10 -8.96068812e-10 -8.96068812e-10] [ 8.96068812e-10 -8.96068812e-10 8.96068812e-10] [-8.96068812e-10 8.96068812e-10 8.96068812e-10] [-8.96068812e-10 -8.96068812e-10 -8.96068812e-10] [ 8.96068812e-10 8.96068812e-10 -8.96068812e-10] [ 8.96068812e-10 -8.96068812e-10 8.96068812e-10] [-8.96068812e-10 8.96068812e-10 8.96068812e-10] [-8.96068812e-10 -8.96068812e-10 8.96068812e-10] [ 8.96068812e-10 8.96068812e-10 8.96068812e-10] [-8.96068812e-10 8.96068812e-10 -8.96068812e-10] [ 8.96068812e-10 -8.96068812e-10 -8.96068812e-10] [-3.94389809e-42 3.11372431e-10 -5.01464688e-11] [-1.25061722e-31 -3.11372431e-10 -5.01464688e-11] [ 4.16872408e-32 3.11372431e-10 5.01464688e-11] [-8.33744815e-32 -3.11372431e-10 5.01464688e-11] [-5.01464688e-11 -2.34274793e-28 3.11372431e-10] [-5.01464688e-11 2.34316480e-28 -3.11372431e-10] [ 5.01464688e-11 -2.33982982e-28 3.11372431e-10] [ 5.01464688e-11 2.34024669e-28 -3.11372431e-10] [ 3.11372431e-10 -5.01464688e-11 3.77164818e-29] [-3.11372431e-10 -5.01464688e-11 3.76331074e-29] [ 3.11372431e-10 5.01464688e-11 -3.75497329e-29] [-3.11372431e-10 5.01464688e-11 -3.77998563e-29] [ 3.11372431e-10 -3.77164818e-29 5.01464688e-11] [-3.11372431e-10 -3.77164818e-29 5.01464688e-11] [ 3.11372431e-10 3.75497329e-29 -5.01464688e-11] [-3.11372431e-10 3.77164818e-29 -5.01464688e-11] [-2.39783891e-42 -5.01464688e-11 -3.11372431e-10] [-1.66748963e-31 -5.01464688e-11 3.11372431e-10] [-8.33744815e-32 5.01464688e-11 -3.11372431e-10] [ 2.39783891e-42 5.01464688e-11 3.11372431e-10] [-5.01464688e-11 3.11372431e-10 -2.34274793e-28] [-5.01464688e-11 -3.11372431e-10 2.34108044e-28] [ 5.01464688e-11 3.11372431e-10 -2.34191418e-28] [ 5.01464688e-11 -3.11372431e-10 2.34191418e-28]] stress = [ 3.90130798e-11 3.90130798e-11 3.90130798e-11 -5.38759547e-27 8.97994820e-35 -1.18522142e-50] energy per atom = -4.55779438128127 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0