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_CuiGaoCui_2012_LiSi__MO_557492625287_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 14:20:28 -209.755445 0.3220 BFGS: 1 14:20:28 -209.773223 0.3245 BFGS: 2 14:20:28 -209.809485 0.3275 BFGS: 3 14:20:28 -209.818376 0.3234 BFGS: 4 14:20:28 -209.856215 0.2949 BFGS: 5 14:20:28 -209.881410 0.2615 BFGS: 6 14:20:28 -209.904869 0.2251 BFGS: 7 14:20:28 -209.930175 0.2352 BFGS: 8 14:20:28 -209.956867 0.2316 BFGS: 9 14:20:28 -209.983091 0.2057 BFGS: 10 14:20:28 -210.006126 0.1581 BFGS: 11 14:20:28 -210.022356 0.0862 BFGS: 12 14:20:28 -210.026762 0.0160 BFGS: 13 14:20:28 -210.026948 0.0066 BFGS: 14 14:20:28 -210.027006 0.0004 BFGS: 15 14:20:28 -210.027006 0.0002 BFGS: 16 14:20:28 -210.027006 0.0000 BFGS: 17 14:20:28 -210.027006 0.0000 BFGS: 18 14:20:28 -210.027006 0.0000 BFGS: 19 14:20:28 -210.027006 0.0000 BFGS: 20 14:20:28 -210.027006 0.0000 Minimization converged after 20 steps. Maximum force component: 2.2097570865145526e-09 eV/Angstrom Maximum stress component: 2.7985520998719248e-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 1.90210173e-35] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [4.63928437e-36 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [6.83308775e-01 6.83308775e-01 6.83308775e-01] [3.16691225e-01 3.16691225e-01 6.83308775e-01] [3.16691225e-01 6.83308775e-01 3.16691225e-01] [6.83308775e-01 3.16691225e-01 3.16691225e-01] [1.83308775e-01 1.83308775e-01 8.16691225e-01] [8.16691225e-01 8.16691225e-01 8.16691225e-01] [1.83308775e-01 8.16691225e-01 1.83308775e-01] [8.16691225e-01 1.83308775e-01 1.83308775e-01] [3.16691225e-01 3.16691225e-01 3.16691225e-01] [6.83308775e-01 6.83308775e-01 3.16691225e-01] [6.83308775e-01 3.16691225e-01 6.83308775e-01] [3.16691225e-01 6.83308775e-01 6.83308775e-01] [8.16691225e-01 8.16691225e-01 1.83308775e-01] [1.83308775e-01 1.83308775e-01 1.83308775e-01] [8.16691225e-01 1.83308775e-01 8.16691225e-01] [1.83308775e-01 8.16691225e-01 8.16691225e-01] [1.17931751e-39 3.09359581e-01 1.16293648e-01] [0.00000000e+00 6.90640419e-01 1.16293648e-01] [1.19597646e-36 3.09359581e-01 8.83706352e-01] [9.28601708e-38 6.90640419e-01 8.83706352e-01] [1.16293648e-01 0.00000000e+00 3.09359581e-01] [1.16293648e-01 0.00000000e+00 6.90640419e-01] [8.83706352e-01 0.00000000e+00 3.09359581e-01] [8.83706352e-01 0.00000000e+00 6.90640419e-01] [3.09359581e-01 1.16293648e-01 0.00000000e+00] [6.90640419e-01 1.16293648e-01 0.00000000e+00] [3.09359581e-01 8.83706352e-01 2.66294242e-34] [6.90640419e-01 8.83706352e-01 1.90210173e-34] [8.09359581e-01 5.00000000e-01 3.83706352e-01] [1.90640419e-01 5.00000000e-01 3.83706352e-01] [8.09359581e-01 5.00000000e-01 6.16293648e-01] [1.90640419e-01 5.00000000e-01 6.16293648e-01] [5.00000000e-01 6.16293648e-01 1.90640419e-01] [5.00000000e-01 6.16293648e-01 8.09359581e-01] [5.00000000e-01 3.83706352e-01 1.90640419e-01] [5.00000000e-01 3.83706352e-01 8.09359581e-01] [6.16293648e-01 8.09359581e-01 5.00000000e-01] [6.16293648e-01 1.90640419e-01 5.00000000e-01] [3.83706352e-01 8.09359581e-01 5.00000000e-01] [3.83706352e-01 1.90640419e-01 5.00000000e-01]] cellpar = Cell([[10.125273106364492, 2.365395201437524e-32, -2.522684552860159e-32], [4.3904214642340843e-32, 10.125273106364492, -3.712817836795644e-18], [2.482396301098338e-32, -3.712817836795715e-18, 10.125273106364492]]) forces = [[ 5.09964946e-64 -7.62733552e-50 2.08006044e-31] [-8.32024178e-32 6.10186842e-50 -1.66404836e-31] [ 1.66404836e-31 3.88743292e-64 -4.14593171e-64] [-2.08006044e-31 -1.52546710e-50 4.16012089e-32] [ 4.16012089e-32 2.91208462e-31 -1.06782697e-49] [-3.60774151e-64 -8.32024178e-32 3.05093421e-50] [ 9.83106268e-10 9.83106268e-10 9.83106268e-10] [-9.83106268e-10 -9.83106268e-10 9.83106268e-10] [-9.83106268e-10 9.83106268e-10 -9.83106268e-10] [ 9.83106268e-10 -9.83106268e-10 -9.83106268e-10] [ 9.83106268e-10 9.83106268e-10 -9.83106268e-10] [-9.83106268e-10 -9.83106268e-10 -9.83106268e-10] [ 9.83106268e-10 -9.83106268e-10 9.83106268e-10] [-9.83106268e-10 9.83106268e-10 9.83106268e-10] [-9.83106268e-10 -9.83106268e-10 -9.83106268e-10] [ 9.83106268e-10 9.83106268e-10 -9.83106268e-10] [ 9.83106268e-10 -9.83106268e-10 9.83106268e-10] [-9.83106268e-10 9.83106268e-10 9.83106268e-10] [-9.83106268e-10 -9.83106268e-10 9.83106268e-10] [ 9.83106268e-10 9.83106268e-10 9.83106268e-10] [-9.83106268e-10 9.83106268e-10 -9.83106268e-10] [ 9.83106268e-10 -9.83106268e-10 -9.83106268e-10] [ 4.16012089e-32 -2.14836673e-10 2.20975709e-09] [-4.16012089e-32 2.14836673e-10 2.20975709e-09] [-4.16012089e-32 -2.14836673e-10 -2.20975709e-09] [-4.48607087e-42 2.14836673e-10 -2.20975709e-09] [ 2.20975709e-09 7.88196671e-29 -2.14836673e-10] [ 2.20975709e-09 -7.88196671e-29 2.14836673e-10] [-2.20975709e-09 7.87364647e-29 -2.14836673e-10] [-2.20975709e-09 -7.87364647e-29 2.14836673e-10] [-2.14836673e-10 2.20975709e-09 -8.10291776e-28] [ 2.14836673e-10 2.20975709e-09 -8.10374978e-28] [-2.14836673e-10 -2.20975709e-09 8.10208573e-28] [ 2.14836673e-10 -2.20975709e-09 8.10291776e-28] [-2.14836673e-10 8.10208573e-28 -2.20975709e-09] [ 2.14836673e-10 8.10291776e-28 -2.20975709e-09] [-2.14836673e-10 -8.10250175e-28 2.20975709e-09] [ 2.14836673e-10 -8.10166972e-28 2.20975709e-09] [ 1.24803627e-31 2.20975709e-09 2.14836673e-10] [-1.14403324e-31 2.20975709e-09 -2.14836673e-10] [ 4.16012089e-32 -2.20975709e-09 2.14836673e-10] [-8.32024178e-32 -2.20975709e-09 -2.14836673e-10] [ 2.20975709e-09 -2.14836673e-10 7.86532623e-29] [ 2.20975709e-09 2.14836673e-10 -7.86532623e-29] [-2.20975709e-09 -2.14836673e-10 7.86948635e-29] [-2.20975709e-09 2.14836673e-10 -7.87780659e-29]] stress = [-2.79855210e-11 -2.79855210e-11 -2.79855210e-11 5.02141161e-29 -1.60304496e-34 5.50473887e-53] energy per atom = -4.5658044816187076 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0