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_CuiGaoCui_2012_LiSi__SM_562938628131_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 16:38:53 -209.755445 0.322029 BFGS: 1 16:38:53 -209.773223 0.324486 BFGS: 2 16:38:53 -209.809485 0.327540 BFGS: 3 16:38:53 -209.818376 0.323381 BFGS: 4 16:38:53 -209.856215 0.294889 BFGS: 5 16:38:54 -209.881410 0.261546 BFGS: 6 16:38:54 -209.904869 0.225053 BFGS: 7 16:38:54 -209.930175 0.235247 BFGS: 8 16:38:54 -209.956867 0.231639 BFGS: 9 16:38:54 -209.983091 0.205735 BFGS: 10 16:38:54 -210.006126 0.158072 BFGS: 11 16:38:55 -210.022356 0.086165 BFGS: 12 16:38:55 -210.026762 0.015984 BFGS: 13 16:38:55 -210.026948 0.006606 BFGS: 14 16:38:55 -210.027006 0.000382 BFGS: 15 16:38:55 -210.027006 0.000154 BFGS: 16 16:38:55 -210.027006 0.000034 BFGS: 17 16:38:55 -210.027006 0.000004 BFGS: 18 16:38:55 -210.027006 0.000000 BFGS: 19 16:38:55 -210.027006 0.000000 BFGS: 20 16:38:56 -210.027006 0.000000 Minimization converged after 20 steps. Maximum force component: 2.2097412323346045e-09 eV/Angstrom Maximum stress component: 2.7985412725163745e-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 1.90210173e-35 5.00000000e-01] [7.50000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 2.50000000e-01 0.00000000e+00] [5.00000000e-01 7.50000000e-01 3.80420345e-35] [6.30065235e-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] [0.00000000e+00 3.09359581e-01 1.16293648e-01] [2.76432177e-37 6.90640419e-01 1.16293648e-01] [0.00000000e+00 3.09359581e-01 8.83706352e-01] [0.00000000e+00 6.90640419e-01 8.83706352e-01] [1.16293648e-01 3.80420345e-35 3.09359581e-01] [1.16293648e-01 0.00000000e+00 6.90640419e-01] [8.83706352e-01 9.51050863e-36 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 4.75525431e-36] [3.09359581e-01 8.83706352e-01 0.00000000e+00] [6.90640419e-01 8.83706352e-01 0.00000000e+00] [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, -3.6539781303192555e-32, 1.0585078179325257e-31], [1.1545099884241929e-31, 10.125273106364492, 2.4470791983902467e-18], [7.276355371976226e-33, 2.447079198390335e-18, 10.125273106364492]]) forces = [[ 8.32024178e-32 5.02709664e-51 2.08006044e-32] [ 9.88028711e-32 -8.32024178e-32 9.45777484e-32] [-4.16012089e-32 1.24803627e-31 3.01625799e-50] [-1.24803627e-31 -4.16012089e-32 -8.32024178e-32] [-4.16012089e-32 2.51354832e-50 1.04003022e-31] [-8.32024178e-32 8.32024178e-32 -4.16012089e-32] [ 9.83111460e-10 9.83111460e-10 9.83111460e-10] [-9.83111460e-10 -9.83111460e-10 9.83111460e-10] [-9.83111460e-10 9.83111460e-10 -9.83111460e-10] [ 9.83111460e-10 -9.83111460e-10 -9.83111460e-10] [ 9.83111460e-10 9.83111460e-10 -9.83111460e-10] [-9.83111460e-10 -9.83111460e-10 -9.83111460e-10] [ 9.83111460e-10 -9.83111460e-10 9.83111460e-10] [-9.83111460e-10 9.83111460e-10 9.83111460e-10] [-9.83111460e-10 -9.83111460e-10 -9.83111460e-10] [ 9.83111460e-10 9.83111460e-10 -9.83111460e-10] [ 9.83111460e-10 -9.83111460e-10 9.83111460e-10] [-9.83111460e-10 9.83111460e-10 9.83111460e-10] [-9.83111460e-10 -9.83111460e-10 9.83111460e-10] [ 9.83111460e-10 9.83111460e-10 9.83111460e-10] [-9.83111460e-10 9.83111460e-10 -9.83111460e-10] [ 9.83111460e-10 -9.83111460e-10 -9.83111460e-10] [-8.61643086e-43 -2.14837761e-10 2.20974123e-09] [-1.66404836e-31 2.14837761e-10 2.20974123e-09] [-3.32809671e-31 -2.14837761e-10 -2.20974123e-09] [ 1.66404836e-31 2.14837761e-10 -2.20974123e-09] [ 2.20974123e-09 -5.20884626e-29 -2.14837761e-10] [ 2.20974123e-09 5.19220578e-29 2.14837761e-10] [-2.20974123e-09 -5.20884626e-29 -2.14837761e-10] [-2.20974123e-09 5.20884626e-29 2.14837761e-10] [-2.14837761e-10 2.20974123e-09 5.34050958e-28] [ 2.14837761e-10 2.20974123e-09 5.34050958e-28] [-2.14837761e-10 -2.20974123e-09 -5.34217363e-28] [ 2.14837761e-10 -2.20974123e-09 -5.33884553e-28] [-2.14837761e-10 -5.33967756e-28 -2.20974123e-09] [ 2.14837761e-10 -5.34050958e-28 -2.20974123e-09] [-2.14837761e-10 5.33884553e-28 2.20974123e-09] [ 2.14837761e-10 5.34134161e-28 2.20974123e-09] [ 1.66404836e-31 2.20974123e-09 2.14837761e-10] [-2.49607253e-31 2.20974123e-09 -2.14837761e-10] [ 8.32024178e-32 -2.20974123e-09 2.14837761e-10] [-2.53504341e-41 -2.20974123e-09 -2.14837761e-10] [ 2.20974123e-09 -2.14837761e-10 -5.24212723e-29] [ 2.20974123e-09 2.14837761e-10 5.20468614e-29] [-2.20974123e-09 -2.14837761e-10 -5.18388553e-29] [-2.20974123e-09 2.14837761e-10 5.19636590e-29]] stress = [-2.79854127e-11 -2.79854127e-11 -2.79854127e-11 1.30377708e-28 -4.80913489e-34 4.46146528e-51] energy per atom = -4.565804481618701 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0