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 14:21:42 -209.755445 0.3220 BFGS: 1 14:21:42 -209.773223 0.3245 BFGS: 2 14:21:42 -209.809485 0.3275 BFGS: 3 14:21:43 -209.818376 0.3234 BFGS: 4 14:21:43 -209.856215 0.2949 BFGS: 5 14:21:43 -209.881410 0.2615 BFGS: 6 14:21:43 -209.904869 0.2251 BFGS: 7 14:21:43 -209.930175 0.2352 BFGS: 8 14:21:43 -209.956867 0.2316 BFGS: 9 14:21:43 -209.983091 0.2057 BFGS: 10 14:21:43 -210.006126 0.1581 BFGS: 11 14:21:43 -210.022356 0.0862 BFGS: 12 14:21:43 -210.026762 0.0160 BFGS: 13 14:21:43 -210.026948 0.0066 BFGS: 14 14:21:43 -210.027006 0.0004 BFGS: 15 14:21:43 -210.027006 0.0002 BFGS: 16 14:21:43 -210.027006 0.0000 BFGS: 17 14:21:43 -210.027006 0.0000 BFGS: 18 14:21:43 -210.027006 0.0000 BFGS: 19 14:21:43 -210.027006 0.0000 BFGS: 20 14:21:43 -210.027006 0.0000 Minimization converged after 20 steps. Maximum force component: 2.209732302231131e-09 eV/Angstrom Maximum stress component: 2.7985527971767022e-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 1.52168138e-34 5.00000000e-01] [5.00000000e-01 2.50000000e-01 1.14126104e-34] [5.00000000e-01 7.50000000e-01 3.04336276e-34] [2.92318519e-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] [0.00000000e+00 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 0.00000000e+00 3.09359581e-01] [1.16293648e-01 0.00000000e+00 6.90640419e-01] [8.83706352e-01 3.80420345e-35 3.09359581e-01] [8.83706352e-01 0.00000000e+00 6.90640419e-01] [3.09359581e-01 1.16293648e-01 7.60840690e-35] [6.90640419e-01 1.16293648e-01 7.60840690e-35] [3.09359581e-01 8.83706352e-01 2.28252207e-34] [6.90640419e-01 8.83706352e-01 5.32588483e-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, -2.3030315408267987e-33, 2.9155858662379415e-32], [4.7117161646899855e-32, 10.125273106364492, 7.264921250498095e-18], [-3.3137418025350974e-32, 7.264921250498104e-18, 10.125273106364492]]) forces = [[-8.54368577e-32 -4.16012089e-32 4.16012089e-32] [ 8.32024178e-32 -2.98490227e-50 -4.16012089e-32] [ 6.24018133e-32 8.32024178e-32 -4.16012089e-32] [-2.08006044e-32 5.72016622e-32 4.10424062e-50] [-4.16012089e-32 4.16012089e-32 1.50804382e-31] [-1.93587952e-64 -4.16012089e-32 -2.98490227e-50] [ 9.83117599e-10 9.83117599e-10 9.83117599e-10] [-9.83117599e-10 -9.83117599e-10 9.83117599e-10] [-9.83117599e-10 9.83117599e-10 -9.83117599e-10] [ 9.83117599e-10 -9.83117599e-10 -9.83117599e-10] [ 9.83117599e-10 9.83117599e-10 -9.83117599e-10] [-9.83117599e-10 -9.83117599e-10 -9.83117599e-10] [ 9.83117599e-10 -9.83117599e-10 9.83117599e-10] [-9.83117599e-10 9.83117599e-10 9.83117599e-10] [-9.83117599e-10 -9.83117599e-10 -9.83117599e-10] [ 9.83117599e-10 9.83117599e-10 -9.83117599e-10] [ 9.83117599e-10 -9.83117599e-10 9.83117599e-10] [-9.83117599e-10 9.83117599e-10 9.83117599e-10] [-9.83117599e-10 -9.83117599e-10 9.83117599e-10] [ 9.83117599e-10 9.83117599e-10 9.83117599e-10] [-9.83117599e-10 9.83117599e-10 -9.83117599e-10] [ 9.83117599e-10 -9.83117599e-10 -9.83117599e-10] [ 1.66404836e-31 -2.14830253e-10 2.20973230e-09] [ 1.66404836e-31 2.14830253e-10 2.20973230e-09] [-3.32809671e-31 -2.14830253e-10 -2.20973230e-09] [-3.32809671e-31 2.14830253e-10 -2.20973230e-09] [ 2.20973230e-09 -1.53975104e-28 -2.14830253e-10] [ 2.20973230e-09 1.54640723e-28 2.14830253e-10] [-2.20973230e-09 -1.54307913e-28 -2.14830253e-10] [-2.20973230e-09 1.53975104e-28 2.14830253e-10] [-2.14830253e-10 2.20973230e-09 1.58549118e-27] [ 2.14830253e-10 2.20973230e-09 1.58582399e-27] [-2.14830253e-10 -2.20973230e-09 -1.58582399e-27] [ 2.14830253e-10 -2.20973230e-09 -1.58582399e-27] [-2.14830253e-10 -1.58532477e-27 -2.20973230e-09] [ 2.14830253e-10 -1.58557438e-27 -2.20973230e-09] [-2.14830253e-10 1.58557438e-27 2.20973230e-09] [ 2.14830253e-10 1.58549118e-27 2.20973230e-09] [ 2.49607253e-31 2.20973230e-09 2.14830253e-10] [-1.66404836e-31 2.20973230e-09 -2.14830253e-10] [-1.66404836e-31 -2.20973230e-09 2.14830253e-10] [ 2.49607253e-31 -2.20973230e-09 -2.14830253e-10] [ 2.20973230e-09 -2.14830253e-10 -1.54224711e-28] [ 2.20973230e-09 2.14830253e-10 1.53975104e-28] [-2.20973230e-09 -2.14830253e-10 -1.53808699e-28] [-2.20973230e-09 2.14830253e-10 1.54058306e-28]] stress = [-2.79855280e-11 -2.79855280e-11 -2.79855280e-11 6.15150537e-28 8.51617637e-35 -1.09511181e-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