element(s): ['Li', 'Si'] AFLOW prototype label: A15B4_cI76_220_ae_c Parameter names: ['a', 'x2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.6043', '0.45782278', '0.12239097', '0.154279', '0.96342916'] model name: MEAM_LAMMPS_CuiGaoCui_2012_LiSi__MO_557492625287_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Li', 'Li', 'Si'] representative atom coordinates = [[0.375 0. 0.25 ] [0.12239097 0.154279 0.96342916] [0.45782278 0.45782278 0.45782278]] spacegroup = 220 cell = [[10.6043, 0, 0], [0, 10.6043, 0], [0, 0, 10.6043]] ========================================= Step Time Energy fmax BFGS: 0 13:47:39 -177.229612 0.3747 BFGS: 1 13:47:40 -177.328370 0.3584 BFGS: 2 13:47:40 -178.048335 0.2724 BFGS: 3 13:47:41 -178.461036 0.2972 BFGS: 4 13:47:42 -178.659555 0.3542 BFGS: 5 13:47:43 -178.769895 0.3517 BFGS: 6 13:47:43 -179.068804 0.2813 BFGS: 7 13:47:43 -179.300800 0.1492 BFGS: 8 13:47:43 -179.372612 0.0595 BFGS: 9 13:47:43 -179.377720 0.0514 BFGS: 10 13:47:43 -179.381280 0.0457 BFGS: 11 13:47:43 -179.387111 0.0342 BFGS: 12 13:47:43 -179.391040 0.0311 BFGS: 13 13:47:43 -179.392981 0.0483 BFGS: 14 13:47:44 -179.394096 0.0529 BFGS: 15 13:47:44 -179.396184 0.0547 BFGS: 16 13:47:44 -179.400626 0.0521 BFGS: 17 13:47:44 -179.408508 0.0402 BFGS: 18 13:47:44 -179.417081 0.0220 BFGS: 19 13:47:44 -179.421069 0.0189 BFGS: 20 13:47:44 -179.421735 0.0180 BFGS: 21 13:47:44 -179.421788 0.0178 BFGS: 22 13:47:44 -179.421808 0.0177 BFGS: 23 13:47:44 -179.421895 0.0172 BFGS: 24 13:47:44 -179.422074 0.0163 BFGS: 25 13:47:44 -179.422514 0.0139 BFGS: 26 13:47:45 -179.423315 0.0093 BFGS: 27 13:47:45 -179.424313 0.0059 BFGS: 28 13:47:45 -179.424906 0.0028 BFGS: 29 13:47:45 -179.425037 0.0007 BFGS: 30 13:47:45 -179.425046 0.0001 BFGS: 31 13:47:45 -179.425046 0.0000 BFGS: 32 13:47:45 -179.425046 0.0000 BFGS: 33 13:47:45 -179.425046 0.0000 Minimization converged after 33 steps. Maximum force component: 6.244589452687059e-09 eV/Angstrom Maximum stress component: 2.099672148468671e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.75000000e-01 0.00000000e+00 2.50000000e-01] [1.25000000e-01 2.91008121e-33 7.50000000e-01] [6.25000000e-01 5.00000000e-01 2.50000000e-01] [8.75000000e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 3.75000000e-01 1.00000000e+00] [7.50000000e-01 1.25000000e-01 1.00000000e+00] [2.50000000e-01 6.25000000e-01 5.00000000e-01] [7.50000000e-01 8.75000000e-01 5.00000000e-01] [1.00000000e+00 2.50000000e-01 3.75000000e-01] [1.00000000e+00 7.50000000e-01 1.25000000e-01] [5.00000000e-01 2.50000000e-01 6.25000000e-01] [5.00000000e-01 7.50000000e-01 8.75000000e-01] [1.05392898e-01 1.70900067e-01 9.64833573e-01] [3.94607102e-01 8.29099933e-01 4.64833573e-01] [8.94607102e-01 6.70900067e-01 5.35166427e-01] [6.05392898e-01 3.29099933e-01 3.51664265e-02] [9.64833573e-01 1.05392898e-01 1.70900067e-01] [4.64833573e-01 3.94607102e-01 8.29099933e-01] [5.35166427e-01 8.94607102e-01 6.70900067e-01] [3.51664265e-02 6.05392898e-01 3.29099933e-01] [1.70900067e-01 9.64833573e-01 1.05392898e-01] [8.29099933e-01 4.64833573e-01 3.94607102e-01] [6.70900067e-01 5.35166427e-01 8.94607102e-01] [3.29099933e-01 3.51664265e-02 6.05392898e-01] [4.20900067e-01 3.55392898e-01 2.14833573e-01] [7.90999327e-02 6.44607102e-01 7.14833573e-01] [9.20900067e-01 1.44607102e-01 7.85166427e-01] [5.79099933e-01 8.55392898e-01 2.85166427e-01] [3.55392898e-01 2.14833573e-01 4.20900067e-01] [6.44607102e-01 7.14833573e-01 7.90999327e-02] [1.44607102e-01 7.85166427e-01 9.20900067e-01] [8.55392898e-01 2.85166427e-01 5.79099933e-01] [2.14833573e-01 4.20900067e-01 3.55392898e-01] [7.14833573e-01 7.90999327e-02 6.44607102e-01] [7.85166427e-01 9.20900067e-01 1.44607102e-01] [2.85166427e-01 5.79099933e-01 8.55392898e-01] [6.05392898e-01 6.70900067e-01 4.64833573e-01] [8.94607102e-01 3.29099933e-01 9.64833573e-01] [3.94607102e-01 1.70900067e-01 3.51664265e-02] [1.05392898e-01 8.29099933e-01 5.35166427e-01] [4.64833573e-01 6.05392898e-01 6.70900067e-01] [9.64833573e-01 8.94607102e-01 3.29099933e-01] [3.51664265e-02 3.94607102e-01 1.70900067e-01] [5.35166427e-01 1.05392898e-01 8.29099933e-01] [6.70900067e-01 4.64833573e-01 6.05392898e-01] [3.29099933e-01 9.64833573e-01 8.94607102e-01] [1.70900067e-01 3.51664265e-02 3.94607102e-01] [8.29099933e-01 5.35166427e-01 1.05392898e-01] [9.20900067e-01 8.55392898e-01 7.14833573e-01] [5.79099933e-01 1.44607102e-01 2.14833573e-01] [4.20900067e-01 6.44607102e-01 2.85166427e-01] [7.90999327e-02 3.55392898e-01 7.85166427e-01] [8.55392898e-01 7.14833573e-01 9.20900067e-01] [1.44607102e-01 2.14833573e-01 5.79099933e-01] [6.44607102e-01 2.85166427e-01 4.20900067e-01] [3.55392898e-01 7.85166427e-01 7.90999327e-02] [7.14833573e-01 9.20900067e-01 8.55392898e-01] [2.14833573e-01 5.79099933e-01 1.44607102e-01] [2.85166427e-01 4.20900067e-01 6.44607102e-01] [7.85166427e-01 7.90999327e-02 3.55392898e-01] [4.56242550e-01 4.56242550e-01 4.56242550e-01] [4.37574498e-02 5.43757450e-01 9.56242550e-01] [5.43757450e-01 9.56242550e-01 4.37574498e-02] [9.56242550e-01 4.37574498e-02 5.43757450e-01] [7.06242550e-01 7.06242550e-01 7.06242550e-01] [7.93757450e-01 2.93757450e-01 2.06242550e-01] [2.06242550e-01 7.93757450e-01 2.93757450e-01] [2.93757450e-01 2.06242550e-01 7.93757450e-01] [9.56242550e-01 9.56242550e-01 9.56242550e-01] [5.43757450e-01 4.37574498e-02 4.56242550e-01] [4.37574498e-02 4.56242550e-01 5.43757450e-01] [4.56242550e-01 5.43757450e-01 4.37574498e-02] [2.06242550e-01 2.06242550e-01 2.06242550e-01] [2.93757450e-01 7.93757450e-01 7.06242550e-01] [7.06242550e-01 2.93757450e-01 7.93757450e-01] [7.93757450e-01 7.06242550e-01 2.93757450e-01]] cellpar = Cell([[10.589010034403671, 2.0159726893821982e-32, 2.4406980017140668e-33], [7.585032722171915e-33, 10.589010034403671, -4.78441826967717e-19], [-2.3086687726401902e-33, -4.784418269679121e-19, 10.589010034403671]]) forces = [[-2.06656074e-31 2.71915887e-33 -3.80682241e-32] [ 4.35065419e-32 -1.63149532e-32 2.17532709e-32] [ 1.30519626e-31 -6.79789717e-33 -6.52598128e-32] [ 8.70130838e-32 -9.82875137e-52 2.17532709e-32] [ 1.72765754e-65 1.08766355e-32 -4.35065419e-32] [-1.34835268e-64 -1.85752540e-31 8.15747660e-33] [-2.17532709e-32 -8.70130838e-32 1.69947429e-33] [-4.35065419e-32 -2.61039251e-31 -1.08766355e-32] [-4.35065419e-32 -2.17532709e-32 8.70130838e-32] [-5.43831774e-33 1.63149532e-32 -1.30519626e-31] [-4.40216020e-66 -3.26299064e-32 -8.70130838e-32] [-5.37033876e-32 1.90341121e-32 -4.55459110e-31] [-6.12406649e-09 -6.24458945e-09 -2.52261647e-10] [ 6.12406649e-09 6.24458945e-09 -2.52261647e-10] [ 6.12406649e-09 -6.24458945e-09 2.52261647e-10] [-6.12406649e-09 6.24458945e-09 2.52261647e-10] [-2.52261647e-10 -6.12406649e-09 -6.24458945e-09] [-2.52261647e-10 6.12406649e-09 6.24458945e-09] [ 2.52261647e-10 6.12406649e-09 -6.24458945e-09] [ 2.52261647e-10 -6.12406649e-09 6.24458945e-09] [-6.24458945e-09 -2.52261647e-10 -6.12406649e-09] [ 6.24458945e-09 -2.52261647e-10 6.12406649e-09] [-6.24458945e-09 2.52261647e-10 6.12406649e-09] [ 6.24458945e-09 2.52261647e-10 -6.12406649e-09] [-6.24458945e-09 -6.12406649e-09 -2.52261647e-10] [ 6.24458945e-09 6.12406649e-09 -2.52261647e-10] [-6.24458945e-09 6.12406649e-09 2.52261647e-10] [ 6.24458945e-09 -6.12406649e-09 2.52261647e-10] [-6.12406649e-09 -2.52261647e-10 -6.24458945e-09] [ 6.12406649e-09 -2.52261647e-10 6.24458945e-09] [ 6.12406649e-09 2.52261647e-10 -6.24458945e-09] [-6.12406649e-09 2.52261647e-10 6.24458945e-09] [-2.52261647e-10 -6.24458945e-09 -6.12406649e-09] [-2.52261647e-10 6.24458945e-09 6.12406649e-09] [ 2.52261647e-10 -6.24458945e-09 6.12406649e-09] [ 2.52261647e-10 6.24458945e-09 -6.12406649e-09] [-6.12406649e-09 -6.24458945e-09 -2.52261647e-10] [ 6.12406649e-09 6.24458945e-09 -2.52261647e-10] [ 6.12406649e-09 -6.24458945e-09 2.52261647e-10] [-6.12406649e-09 6.24458945e-09 2.52261647e-10] [-2.52261647e-10 -6.12406649e-09 -6.24458945e-09] [-2.52261647e-10 6.12406649e-09 6.24458945e-09] [ 2.52261647e-10 6.12406649e-09 -6.24458945e-09] [ 2.52261647e-10 -6.12406649e-09 6.24458945e-09] [-6.24458945e-09 -2.52261647e-10 -6.12406649e-09] [ 6.24458945e-09 -2.52261647e-10 6.12406649e-09] [-6.24458945e-09 2.52261647e-10 6.12406649e-09] [ 6.24458945e-09 2.52261647e-10 -6.12406649e-09] [-6.24458945e-09 -6.12406649e-09 -2.52261647e-10] [ 6.24458945e-09 6.12406649e-09 -2.52261647e-10] [-6.24458945e-09 6.12406649e-09 2.52261647e-10] [ 6.24458945e-09 -6.12406649e-09 2.52261647e-10] [-6.12406649e-09 -2.52261647e-10 -6.24458945e-09] [ 6.12406649e-09 -2.52261647e-10 6.24458945e-09] [ 6.12406649e-09 2.52261647e-10 -6.24458945e-09] [-6.12406649e-09 2.52261647e-10 6.24458945e-09] [-2.52261647e-10 -6.24458945e-09 -6.12406649e-09] [-2.52261647e-10 6.24458945e-09 6.12406649e-09] [ 2.52261647e-10 -6.24458945e-09 6.12406649e-09] [ 2.52261647e-10 6.24458945e-09 -6.12406649e-09] [ 4.49917503e-09 4.49917503e-09 4.49917503e-09] [-4.49917503e-09 -4.49917503e-09 4.49917503e-09] [-4.49917503e-09 4.49917503e-09 -4.49917503e-09] [ 4.49917503e-09 -4.49917503e-09 -4.49917503e-09] [ 4.49917503e-09 4.49917503e-09 4.49917503e-09] [-4.49917503e-09 -4.49917503e-09 4.49917503e-09] [ 4.49917503e-09 -4.49917503e-09 -4.49917503e-09] [-4.49917503e-09 4.49917503e-09 -4.49917503e-09] [ 4.49917503e-09 4.49917503e-09 4.49917503e-09] [-4.49917503e-09 -4.49917503e-09 4.49917503e-09] [-4.49917503e-09 4.49917503e-09 -4.49917503e-09] [ 4.49917503e-09 -4.49917503e-09 -4.49917503e-09] [ 4.49917503e-09 4.49917503e-09 4.49917503e-09] [-4.49917503e-09 -4.49917503e-09 4.49917503e-09] [ 4.49917503e-09 -4.49917503e-09 -4.49917503e-09] [-4.49917503e-09 4.49917503e-09 -4.49917503e-09]] stress = [ 2.09967215e-10 2.09967215e-10 2.09967215e-10 -1.30286920e-28 1.00767661e-34 7.79742019e-53] energy per atom = -2.360855865136384 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0