element(s): ['Si'] AFLOW prototype label: A_cI82_217_acgh Parameter names: ['a', 'x2', 'x3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.484', '0.60872638', '0.067937819', '0.29127613', '0.022996208', '0.36892608', '0.23626523'] model name: Sim_LAMMPS_MEAM_CuiGaoCui_2012_LiSi__SM_562938628131_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.10872638 0.10872638 0.10872638] [0.06793782 0.06793782 0.29127613] [0.52299621 0.86892608 0.73626523]] spacegroup = 217 cell = [[12.484, 0, 0], [0, 12.484, 0], [0, 0, 12.484]] ========================================= Step Time Energy fmax BFGS: 0 18:17:19 -359.843389 0.8361 BFGS: 1 18:17:19 -360.229098 0.3685 BFGS: 2 18:17:20 -360.392560 0.3338 BFGS: 3 18:17:20 -360.597022 0.4862 BFGS: 4 18:17:20 -361.065867 0.7260 BFGS: 5 18:17:20 -361.715196 1.2967 BFGS: 6 18:17:20 -362.228926 1.8635 BFGS: 7 18:17:20 -362.482451 2.1232 BFGS: 8 18:17:20 -363.054818 1.9885 BFGS: 9 18:17:20 -364.407416 1.4536 BFGS: 10 18:17:21 -364.971133 1.0975 BFGS: 11 18:17:21 -365.776900 0.6284 BFGS: 12 18:17:21 -366.178485 0.5115 BFGS: 13 18:17:21 -366.387795 0.4516 BFGS: 14 18:17:21 -366.579521 0.2447 BFGS: 15 18:17:21 -366.632983 0.2339 BFGS: 16 18:17:21 -366.641764 0.2302 BFGS: 17 18:17:21 -366.647161 0.2248 BFGS: 18 18:17:22 -366.654561 0.2161 BFGS: 19 18:17:22 -366.671382 0.1946 BFGS: 20 18:17:22 -366.690572 0.1718 BFGS: 21 18:17:22 -366.711063 0.2161 BFGS: 22 18:17:23 -366.732316 0.2418 BFGS: 23 18:17:23 -366.753421 0.2508 BFGS: 24 18:17:24 -366.773467 0.2445 BFGS: 25 18:17:24 -366.791578 0.2241 BFGS: 26 18:17:25 -366.806905 0.1903 BFGS: 27 18:17:25 -366.818582 0.1424 BFGS: 28 18:17:25 -366.825593 0.0766 BFGS: 29 18:17:25 -366.827026 0.0274 BFGS: 30 18:17:26 -366.827259 0.0118 BFGS: 31 18:17:26 -366.827377 0.0010 BFGS: 32 18:17:26 -366.827380 0.0003 BFGS: 33 18:17:27 -366.827380 0.0001 BFGS: 34 18:17:27 -366.827380 0.0000 BFGS: 35 18:17:27 -366.827380 0.0000 BFGS: 36 18:17:28 -366.827380 0.0000 BFGS: 37 18:17:28 -366.827380 0.0000 Minimization converged after 37 steps. Maximum force component: 3.937271667913435e-09 eV/Angstrom Maximum stress component: 3.550926360162583e-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', '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 = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0.10931014 0.10931014 0.10931014] [0.89068986 0.89068986 0.10931014] [0.89068986 0.10931014 0.89068986] [0.10931014 0.89068986 0.89068986] [0.60931014 0.60931014 0.60931014] [0.39068986 0.39068986 0.60931014] [0.39068986 0.60931014 0.39068986] [0.60931014 0.39068986 0.39068986] [0.06760563 0.06760563 0.29301948] [0.93239437 0.93239437 0.29301948] [0.93239437 0.06760563 0.70698052] [0.06760563 0.93239437 0.70698052] [0.29301948 0.06760563 0.06760563] [0.29301948 0.93239437 0.93239437] [0.70698052 0.93239437 0.06760563] [0.70698052 0.06760563 0.93239437] [0.06760563 0.29301948 0.06760563] [0.93239437 0.29301948 0.93239437] [0.06760563 0.70698052 0.93239437] [0.93239437 0.70698052 0.06760563] [0.56760563 0.56760563 0.79301948] [0.43239437 0.43239437 0.79301948] [0.43239437 0.56760563 0.20698052] [0.56760563 0.43239437 0.20698052] [0.79301948 0.56760563 0.56760563] [0.79301948 0.43239437 0.43239437] [0.20698052 0.43239437 0.56760563] [0.20698052 0.56760563 0.43239437] [0.56760563 0.79301948 0.56760563] [0.43239437 0.79301948 0.43239437] [0.56760563 0.20698052 0.43239437] [0.43239437 0.20698052 0.56760563] [0.50519905 0.86550576 0.73272991] [0.49480095 0.13449424 0.73272991] [0.49480095 0.86550576 0.26727009] [0.50519905 0.13449424 0.26727009] [0.73272991 0.50519905 0.86550576] [0.73272991 0.49480095 0.13449424] [0.26727009 0.49480095 0.86550576] [0.26727009 0.50519905 0.13449424] [0.86550576 0.73272991 0.50519905] [0.13449424 0.73272991 0.49480095] [0.86550576 0.26727009 0.49480095] [0.13449424 0.26727009 0.50519905] [0.86550576 0.50519905 0.73272991] [0.13449424 0.49480095 0.73272991] [0.86550576 0.49480095 0.26727009] [0.13449424 0.50519905 0.26727009] [0.50519905 0.73272991 0.86550576] [0.49480095 0.73272991 0.13449424] [0.49480095 0.26727009 0.86550576] [0.50519905 0.26727009 0.13449424] [0.73272991 0.86550576 0.50519905] [0.73272991 0.13449424 0.49480095] [0.26727009 0.86550576 0.49480095] [0.26727009 0.13449424 0.50519905] [0.00519905 0.36550576 0.23272991] [0.99480095 0.63449424 0.23272991] [0.99480095 0.36550576 0.76727009] [0.00519905 0.63449424 0.76727009] [0.23272991 0.00519905 0.36550576] [0.23272991 0.99480095 0.63449424] [0.76727009 0.99480095 0.36550576] [0.76727009 0.00519905 0.63449424] [0.36550576 0.23272991 0.00519905] [0.63449424 0.23272991 0.99480095] [0.36550576 0.76727009 0.99480095] [0.63449424 0.76727009 0.00519905] [0.36550576 0.00519905 0.23272991] [0.63449424 0.99480095 0.23272991] [0.36550576 0.99480095 0.76727009] [0.63449424 0.00519905 0.76727009] [0.00519905 0.23272991 0.36550576] [0.99480095 0.23272991 0.63449424] [0.99480095 0.76727009 0.36550576] [0.00519905 0.76727009 0.63449424] [0.23272991 0.36550576 0.00519905] [0.23272991 0.63449424 0.99480095] [0.76727009 0.36550576 0.99480095] [0.76727009 0.63449424 0.00519905]] cellpar = Cell([[12.343660947011708, -3.1491333187069845e-33, -7.717387713569846e-34], [3.2859652701565025e-32, 12.343660947011708, 1.845346333918388e-18], [1.061430033129073e-33, 1.8453463339185854e-18, 12.343660947011708]]) forces = [[ 4.05726315e-31 4.05726315e-31 4.05726315e-31] [ 4.05726315e-31 4.05726315e-31 4.05726315e-31] [ 1.78354263e-09 1.78354263e-09 1.78354263e-09] [-1.78354263e-09 -1.78354263e-09 1.78354263e-09] [-1.78354263e-09 1.78354263e-09 -1.78354263e-09] [ 1.78354263e-09 -1.78354263e-09 -1.78354263e-09] [ 1.78354263e-09 1.78354263e-09 1.78354263e-09] [-1.78354263e-09 -1.78354263e-09 1.78354263e-09] [-1.78354263e-09 1.78354263e-09 -1.78354263e-09] [ 1.78354263e-09 -1.78354263e-09 -1.78354263e-09] [ 1.69771822e-09 1.69771822e-09 -4.05560153e-10] [-1.69771822e-09 -1.69771822e-09 -4.05560153e-10] [-1.69771822e-09 1.69771822e-09 4.05560153e-10] [ 1.69771822e-09 -1.69771822e-09 4.05560153e-10] [-4.05560153e-10 1.69771822e-09 1.69771822e-09] [-4.05560153e-10 -1.69771822e-09 -1.69771822e-09] [ 4.05560153e-10 -1.69771822e-09 1.69771822e-09] [ 4.05560153e-10 1.69771822e-09 -1.69771822e-09] [ 1.69771822e-09 -4.05560153e-10 1.69771822e-09] [-1.69771822e-09 -4.05560153e-10 -1.69771822e-09] [ 1.69771822e-09 4.05560153e-10 -1.69771822e-09] [-1.69771822e-09 4.05560153e-10 1.69771822e-09] [ 1.69771822e-09 1.69771822e-09 -4.05560153e-10] [-1.69771822e-09 -1.69771822e-09 -4.05560153e-10] [-1.69771822e-09 1.69771822e-09 4.05560153e-10] [ 1.69771822e-09 -1.69771822e-09 4.05560153e-10] [-4.05560153e-10 1.69771822e-09 1.69771822e-09] [-4.05560153e-10 -1.69771822e-09 -1.69771822e-09] [ 4.05560153e-10 -1.69771822e-09 1.69771822e-09] [ 4.05560153e-10 1.69771822e-09 -1.69771822e-09] [ 1.69771822e-09 -4.05560153e-10 1.69771822e-09] [-1.69771822e-09 -4.05560153e-10 -1.69771822e-09] [ 1.69771822e-09 4.05560153e-10 -1.69771822e-09] [-1.69771822e-09 4.05560153e-10 1.69771822e-09] [ 6.70962799e-10 3.93727167e-09 -3.31920120e-09] [-6.70962799e-10 -3.93727167e-09 -3.31920120e-09] [-6.70962799e-10 3.93727167e-09 3.31920120e-09] [ 6.70962799e-10 -3.93727167e-09 3.31920120e-09] [-3.31920120e-09 6.70962799e-10 3.93727167e-09] [-3.31920120e-09 -6.70962799e-10 -3.93727167e-09] [ 3.31920120e-09 -6.70962799e-10 3.93727167e-09] [ 3.31920120e-09 6.70962799e-10 -3.93727167e-09] [ 3.93727167e-09 -3.31920120e-09 6.70962799e-10] [-3.93727167e-09 -3.31920120e-09 -6.70962799e-10] [ 3.93727167e-09 3.31920120e-09 -6.70962799e-10] [-3.93727167e-09 3.31920120e-09 6.70962799e-10] [ 3.93727167e-09 6.70962799e-10 -3.31920120e-09] [-3.93727167e-09 -6.70962799e-10 -3.31920120e-09] [ 3.93727167e-09 -6.70962799e-10 3.31920120e-09] [-3.93727167e-09 6.70962799e-10 3.31920120e-09] [ 6.70962799e-10 -3.31920120e-09 3.93727167e-09] [-6.70962799e-10 -3.31920120e-09 -3.93727167e-09] [-6.70962799e-10 3.31920120e-09 3.93727167e-09] [ 6.70962799e-10 3.31920120e-09 -3.93727167e-09] [-3.31920120e-09 3.93727167e-09 6.70962799e-10] [-3.31920120e-09 -3.93727167e-09 -6.70962799e-10] [ 3.31920120e-09 3.93727167e-09 -6.70962799e-10] [ 3.31920120e-09 -3.93727167e-09 6.70962799e-10] [ 6.70962799e-10 3.93727167e-09 -3.31920120e-09] [-6.70962799e-10 -3.93727167e-09 -3.31920120e-09] [-6.70962799e-10 3.93727167e-09 3.31920120e-09] [ 6.70962799e-10 -3.93727167e-09 3.31920120e-09] [-3.31920120e-09 6.70962799e-10 3.93727167e-09] [-3.31920120e-09 -6.70962799e-10 -3.93727167e-09] [ 3.31920120e-09 -6.70962799e-10 3.93727167e-09] [ 3.31920120e-09 6.70962799e-10 -3.93727167e-09] [ 3.93727167e-09 -3.31920120e-09 6.70962799e-10] [-3.93727167e-09 -3.31920120e-09 -6.70962799e-10] [ 3.93727167e-09 3.31920120e-09 -6.70962799e-10] [-3.93727167e-09 3.31920120e-09 6.70962799e-10] [ 3.93727167e-09 6.70962799e-10 -3.31920120e-09] [-3.93727167e-09 -6.70962799e-10 -3.31920120e-09] [ 3.93727167e-09 -6.70962799e-10 3.31920120e-09] [-3.93727167e-09 6.70962799e-10 3.31920120e-09] [ 6.70962799e-10 -3.31920120e-09 3.93727167e-09] [-6.70962799e-10 -3.31920120e-09 -3.93727167e-09] [-6.70962799e-10 3.31920120e-09 3.93727167e-09] [ 6.70962799e-10 3.31920120e-09 -3.93727167e-09] [-3.31920120e-09 3.93727167e-09 6.70962799e-10] [-3.31920120e-09 -3.93727167e-09 -6.70962799e-10] [ 3.31920120e-09 3.93727167e-09 -6.70962799e-10] [ 3.31920120e-09 -3.93727167e-09 6.70962799e-10]] stress = [-3.55092636e-11 -3.55092636e-11 -3.55092636e-11 -1.01354207e-28 -2.15725371e-34 -3.01412728e-52] energy per atom = -4.473504629726141 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0