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_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_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 14:20:27 -210.277028 0.5200 BFGS: 1 14:20:27 -210.270811 0.6360 BFGS: 2 14:20:27 -210.295087 0.0868 BFGS: 3 14:20:27 -210.295729 0.0855 BFGS: 4 14:20:27 -210.296274 0.0837 BFGS: 5 14:20:27 -210.298398 0.0730 BFGS: 6 14:20:27 -210.300481 0.0733 BFGS: 7 14:20:28 -210.305071 0.0915 BFGS: 8 14:20:28 -210.308261 0.0620 BFGS: 9 14:20:28 -210.309353 0.0163 BFGS: 10 14:20:28 -210.309449 0.0013 BFGS: 11 14:20:28 -210.309452 0.0001 BFGS: 12 14:20:28 -210.309452 0.0000 BFGS: 13 14:20:28 -210.309452 0.0000 BFGS: 14 14:20:28 -210.309452 0.0000 Minimization converged after 14 steps. Maximum force component: 7.206981909405979e-10 eV/Angstrom Maximum stress component: 2.7102678975057174e-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 7.55063039e-35 5.00000000e-01] [7.50000000e-01 7.55063039e-35 5.00000000e-01] [5.00000000e-01 2.50000000e-01 7.55063039e-35] [5.00000000e-01 7.50000000e-01 7.55063039e-35] [6.89623352e-36 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [6.83501141e-01 6.83501141e-01 6.83501141e-01] [3.16498859e-01 3.16498859e-01 6.83501141e-01] [3.16498859e-01 6.83501141e-01 3.16498859e-01] [6.83501141e-01 3.16498859e-01 3.16498859e-01] [1.83501141e-01 1.83501141e-01 8.16498859e-01] [8.16498859e-01 8.16498859e-01 8.16498859e-01] [1.83501141e-01 8.16498859e-01 1.83501141e-01] [8.16498859e-01 1.83501141e-01 1.83501141e-01] [3.16498859e-01 3.16498859e-01 3.16498859e-01] [6.83501141e-01 6.83501141e-01 3.16498859e-01] [6.83501141e-01 3.16498859e-01 6.83501141e-01] [3.16498859e-01 6.83501141e-01 6.83501141e-01] [8.16498859e-01 8.16498859e-01 1.83501141e-01] [1.83501141e-01 1.83501141e-01 1.83501141e-01] [8.16498859e-01 1.83501141e-01 8.16498859e-01] [1.83501141e-01 8.16498859e-01 8.16498859e-01] [0.00000000e+00 3.07612941e-01 1.17141715e-01] [2.96112772e-37 6.92387059e-01 1.17141715e-01] [0.00000000e+00 3.07612941e-01 8.82858285e-01] [3.55463796e-37 6.92387059e-01 8.82858285e-01] [1.17141715e-01 0.00000000e+00 3.07612941e-01] [1.17141715e-01 3.02025216e-34 6.92387059e-01] [8.82858285e-01 0.00000000e+00 3.07612941e-01] [8.82858285e-01 1.51012608e-34 6.92387059e-01] [3.07612941e-01 1.17141715e-01 1.88765760e-35] [6.92387059e-01 1.17141715e-01 9.43828799e-36] [3.07612941e-01 8.82858285e-01 7.55063039e-35] [6.92387059e-01 8.82858285e-01 1.51012608e-34] [8.07612941e-01 5.00000000e-01 3.82858285e-01] [1.92387059e-01 5.00000000e-01 3.82858285e-01] [8.07612941e-01 5.00000000e-01 6.17141715e-01] [1.92387059e-01 5.00000000e-01 6.17141715e-01] [5.00000000e-01 6.17141715e-01 1.92387059e-01] [5.00000000e-01 6.17141715e-01 8.07612941e-01] [5.00000000e-01 3.82858285e-01 1.92387059e-01] [5.00000000e-01 3.82858285e-01 8.07612941e-01] [6.17141715e-01 8.07612941e-01 5.00000000e-01] [6.17141715e-01 1.92387059e-01 5.00000000e-01] [3.82858285e-01 8.07612941e-01 5.00000000e-01] [3.82858285e-01 1.92387059e-01 5.00000000e-01]] cellpar = Cell([[10.202750467282334, -1.941810376188407e-32, 1.2188413528308398e-31], [-5.799479854505605e-32, 10.202750467282334, -7.019581582273818e-18], [1.2826102704283326e-31, -7.019581582273892e-18, 10.202750467282334]]) forces = [[ 1.90624289e-63 -3.35356290e-31 2.30728062e-49] [ 4.21583791e-63 -2.30728062e-49 3.35356290e-31] [-4.21583791e-63 2.30728062e-49 -3.35356290e-31] [ 3.35356290e-31 -6.38257621e-64 4.00623455e-63] [-1.67678145e-31 3.19128811e-64 -2.00311728e-63] [-1.67678145e-31 3.35356290e-31 -2.30728062e-49] [ 2.26579297e-10 2.26579297e-10 2.26579297e-10] [-2.26579297e-10 -2.26579297e-10 2.26579297e-10] [-2.26579297e-10 2.26579297e-10 -2.26579297e-10] [ 2.26579297e-10 -2.26579297e-10 -2.26579297e-10] [ 2.26579297e-10 2.26579297e-10 -2.26579297e-10] [-2.26579297e-10 -2.26579297e-10 -2.26579297e-10] [ 2.26579297e-10 -2.26579297e-10 2.26579297e-10] [-2.26579297e-10 2.26579297e-10 2.26579297e-10] [-2.26579297e-10 -2.26579297e-10 -2.26579297e-10] [ 2.26579297e-10 2.26579297e-10 -2.26579297e-10] [ 2.26579297e-10 -2.26579297e-10 2.26579297e-10] [-2.26579297e-10 2.26579297e-10 2.26579297e-10] [-2.26579297e-10 -2.26579297e-10 2.26579297e-10] [ 2.26579297e-10 2.26579297e-10 2.26579297e-10] [-2.26579297e-10 2.26579297e-10 -2.26579297e-10] [ 2.26579297e-10 -2.26579297e-10 -2.26579297e-10] [-6.70712581e-31 -7.20698191e-10 -4.61034035e-10] [-9.89237613e-42 7.20698191e-10 -4.61034035e-10] [ 9.89237613e-42 -7.20698191e-10 4.61034035e-10] [ 1.69914500e-42 7.20698191e-10 4.61034035e-10] [-4.61034035e-10 4.94505235e-28 -7.20698191e-10] [-4.61034035e-10 -4.95846661e-28 7.20698191e-10] [ 4.61034035e-10 4.95175948e-28 -7.20698191e-10] [ 4.61034035e-10 -4.95846661e-28 7.20698191e-10] [-7.20698191e-10 -4.61034035e-10 3.16524737e-28] [ 7.20698191e-10 -4.61034035e-10 3.17195450e-28] [-7.20698191e-10 4.61034035e-10 -3.17195450e-28] [ 7.20698191e-10 4.61034035e-10 -3.17195450e-28] [-7.20698191e-10 -3.17111610e-28 4.61034035e-10] [ 7.20698191e-10 -3.17195450e-28 4.61034035e-10] [-7.20698191e-10 3.16357059e-28 -4.61034035e-10] [ 7.20698191e-10 3.16692415e-28 -4.61034035e-10] [-5.03034436e-31 -4.61034035e-10 7.20698191e-10] [-6.70712581e-31 -4.61034035e-10 -7.20698191e-10] [ 6.43943164e-42 4.61034035e-10 7.20698191e-10] [-1.67678145e-31 4.61034035e-10 -7.20698191e-10] [-4.61034035e-10 -7.20698191e-10 4.96517373e-28] [-4.61034035e-10 7.20698191e-10 -4.96161057e-28] [ 4.61034035e-10 -7.20698191e-10 4.96182017e-28] [ 4.61034035e-10 7.20698191e-10 -4.95175948e-28]] stress = [ 2.71026790e-11 2.71026790e-11 2.71026790e-11 -1.72311202e-27 -1.89454931e-33 -2.14559477e-49] energy per atom = -4.57194459989121 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0