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 16:20:22 -359.843389 0.836065 BFGS: 1 16:20:22 -360.229098 0.368467 BFGS: 2 16:20:23 -360.392560 0.333806 BFGS: 3 16:20:23 -360.597022 0.486196 BFGS: 4 16:20:23 -361.065867 0.725995 BFGS: 5 16:20:24 -361.715196 1.296720 BFGS: 6 16:20:24 -362.228926 1.863533 BFGS: 7 16:20:25 -362.482451 2.123222 BFGS: 8 16:20:25 -363.054818 1.988466 BFGS: 9 16:20:26 -364.407416 1.453605 BFGS: 10 16:20:27 -364.971133 1.097471 BFGS: 11 16:20:27 -365.776900 0.628365 BFGS: 12 16:20:28 -366.178485 0.511461 BFGS: 13 16:20:29 -366.387795 0.451562 BFGS: 14 16:20:29 -366.579521 0.244683 BFGS: 15 16:20:29 -366.632983 0.233909 BFGS: 16 16:20:30 -366.641764 0.230227 BFGS: 17 16:20:30 -366.647161 0.224848 BFGS: 18 16:20:30 -366.654561 0.216095 BFGS: 19 16:20:31 -366.671382 0.194645 BFGS: 20 16:20:31 -366.690572 0.171800 BFGS: 21 16:20:32 -366.711063 0.216118 BFGS: 22 16:20:32 -366.732316 0.241849 BFGS: 23 16:20:32 -366.753421 0.250793 BFGS: 24 16:20:33 -366.773467 0.244502 BFGS: 25 16:20:33 -366.791578 0.224147 BFGS: 26 16:20:33 -366.806905 0.190292 BFGS: 27 16:20:34 -366.818582 0.142352 BFGS: 28 16:20:34 -366.825593 0.076561 BFGS: 29 16:20:34 -366.827026 0.027353 BFGS: 30 16:20:35 -366.827259 0.011823 BFGS: 31 16:20:35 -366.827377 0.000959 BFGS: 32 16:20:35 -366.827380 0.000290 BFGS: 33 16:20:35 -366.827380 0.000056 BFGS: 34 16:20:35 -366.827380 0.000022 BFGS: 35 16:20:35 -366.827380 0.000004 BFGS: 36 16:20:36 -366.827380 0.000000 BFGS: 37 16:20:36 -366.827380 0.000000 Minimization converged after 37 steps. Maximum force component: 3.937216482022857e-09 eV/Angstrom Maximum stress component: 3.550942215512525e-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 = [[2.54193831e-34 2.56790659e-34 2.56790659e-34] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.09310139e-01 1.09310139e-01 1.09310139e-01] [8.90689861e-01 8.90689861e-01 1.09310139e-01] [8.90689861e-01 1.09310139e-01 8.90689861e-01] [1.09310139e-01 8.90689861e-01 8.90689861e-01] [6.09310139e-01 6.09310139e-01 6.09310139e-01] [3.90689861e-01 3.90689861e-01 6.09310139e-01] [3.90689861e-01 6.09310139e-01 3.90689861e-01] [6.09310139e-01 3.90689861e-01 3.90689861e-01] [6.76056285e-02 6.76056285e-02 2.93019483e-01] [9.32394371e-01 9.32394371e-01 2.93019483e-01] [9.32394371e-01 6.76056285e-02 7.06980517e-01] [6.76056285e-02 9.32394371e-01 7.06980517e-01] [2.93019483e-01 6.76056285e-02 6.76056285e-02] [2.93019483e-01 9.32394371e-01 9.32394371e-01] [7.06980517e-01 9.32394371e-01 6.76056285e-02] [7.06980517e-01 6.76056285e-02 9.32394371e-01] [6.76056285e-02 2.93019483e-01 6.76056285e-02] [9.32394371e-01 2.93019483e-01 9.32394371e-01] [6.76056285e-02 7.06980517e-01 9.32394371e-01] [9.32394371e-01 7.06980517e-01 6.76056285e-02] [5.67605629e-01 5.67605629e-01 7.93019483e-01] [4.32394371e-01 4.32394371e-01 7.93019483e-01] [4.32394371e-01 5.67605629e-01 2.06980517e-01] [5.67605629e-01 4.32394371e-01 2.06980517e-01] [7.93019483e-01 5.67605629e-01 5.67605629e-01] [7.93019483e-01 4.32394371e-01 4.32394371e-01] [2.06980517e-01 4.32394371e-01 5.67605629e-01] [2.06980517e-01 5.67605629e-01 4.32394371e-01] [5.67605629e-01 7.93019483e-01 5.67605629e-01] [4.32394371e-01 7.93019483e-01 4.32394371e-01] [5.67605629e-01 2.06980517e-01 4.32394371e-01] [4.32394371e-01 2.06980517e-01 5.67605629e-01] [5.05199048e-01 8.65505763e-01 7.32729911e-01] [4.94800952e-01 1.34494237e-01 7.32729911e-01] [4.94800952e-01 8.65505763e-01 2.67270089e-01] [5.05199048e-01 1.34494237e-01 2.67270089e-01] [7.32729911e-01 5.05199048e-01 8.65505763e-01] [7.32729911e-01 4.94800952e-01 1.34494237e-01] [2.67270089e-01 4.94800952e-01 8.65505763e-01] [2.67270089e-01 5.05199048e-01 1.34494237e-01] [8.65505763e-01 7.32729911e-01 5.05199048e-01] [1.34494237e-01 7.32729911e-01 4.94800952e-01] [8.65505763e-01 2.67270089e-01 4.94800952e-01] [1.34494237e-01 2.67270089e-01 5.05199048e-01] [8.65505763e-01 5.05199048e-01 7.32729911e-01] [1.34494237e-01 4.94800952e-01 7.32729911e-01] [8.65505763e-01 4.94800952e-01 2.67270089e-01] [1.34494237e-01 5.05199048e-01 2.67270089e-01] [5.05199048e-01 7.32729911e-01 8.65505763e-01] [4.94800952e-01 7.32729911e-01 1.34494237e-01] [4.94800952e-01 2.67270089e-01 8.65505763e-01] [5.05199048e-01 2.67270089e-01 1.34494237e-01] [7.32729911e-01 8.65505763e-01 5.05199048e-01] [7.32729911e-01 1.34494237e-01 4.94800952e-01] [2.67270089e-01 8.65505763e-01 4.94800952e-01] [2.67270089e-01 1.34494237e-01 5.05199048e-01] [5.19904797e-03 3.65505763e-01 2.32729911e-01] [9.94800952e-01 6.34494237e-01 2.32729911e-01] [9.94800952e-01 3.65505763e-01 7.67270089e-01] [5.19904797e-03 6.34494237e-01 7.67270089e-01] [2.32729911e-01 5.19904797e-03 3.65505763e-01] [2.32729911e-01 9.94800952e-01 6.34494237e-01] [7.67270089e-01 9.94800952e-01 3.65505763e-01] [7.67270089e-01 5.19904797e-03 6.34494237e-01] [3.65505763e-01 2.32729911e-01 5.19904797e-03] [6.34494237e-01 2.32729911e-01 9.94800952e-01] [3.65505763e-01 7.67270089e-01 9.94800952e-01] [6.34494237e-01 7.67270089e-01 5.19904797e-03] [3.65505763e-01 5.19904797e-03 2.32729911e-01] [6.34494237e-01 9.94800952e-01 2.32729911e-01] [3.65505763e-01 9.94800952e-01 7.67270089e-01] [6.34494237e-01 5.19904797e-03 7.67270089e-01] [5.19904797e-03 2.32729911e-01 3.65505763e-01] [9.94800952e-01 2.32729911e-01 6.34494237e-01] [9.94800952e-01 7.67270089e-01 3.65505763e-01] [5.19904797e-03 7.67270089e-01 6.34494237e-01] [2.32729911e-01 3.65505763e-01 5.19904797e-03] [2.32729911e-01 6.34494237e-01 9.94800952e-01] [7.67270089e-01 3.65505763e-01 9.94800952e-01] [7.67270089e-01 6.34494237e-01 5.19904797e-03]] cellpar = Cell([[12.343660947011706, 3.7085712834343154e-32, 6.79773822921947e-34], [7.229024559684307e-32, 12.343660947011706, -4.815886238078018e-18], [3.30368359146947e-34, -4.815886238077818e-18, 12.343660947011706]]) forces = [[ 1.01431579e-31 1.01431579e-31 1.01431579e-31] [ 1.01431579e-31 1.01431579e-31 1.01431579e-31] [ 1.78355485e-09 1.78355485e-09 1.78355485e-09] [-1.78355485e-09 -1.78355485e-09 1.78355485e-09] [-1.78355485e-09 1.78355485e-09 -1.78355485e-09] [ 1.78355485e-09 -1.78355485e-09 -1.78355485e-09] [ 1.78355485e-09 1.78355485e-09 1.78355485e-09] [-1.78355485e-09 -1.78355485e-09 1.78355485e-09] [-1.78355485e-09 1.78355485e-09 -1.78355485e-09] [ 1.78355485e-09 -1.78355485e-09 -1.78355485e-09] [ 1.69771922e-09 1.69771922e-09 -4.05555941e-10] [-1.69771922e-09 -1.69771922e-09 -4.05555941e-10] [-1.69771922e-09 1.69771922e-09 4.05555941e-10] [ 1.69771922e-09 -1.69771922e-09 4.05555941e-10] [-4.05555941e-10 1.69771922e-09 1.69771922e-09] [-4.05555941e-10 -1.69771922e-09 -1.69771922e-09] [ 4.05555941e-10 -1.69771922e-09 1.69771922e-09] [ 4.05555941e-10 1.69771922e-09 -1.69771922e-09] [ 1.69771922e-09 -4.05555941e-10 1.69771922e-09] [-1.69771922e-09 -4.05555941e-10 -1.69771922e-09] [ 1.69771922e-09 4.05555941e-10 -1.69771922e-09] [-1.69771922e-09 4.05555941e-10 1.69771922e-09] [ 1.69771922e-09 1.69771922e-09 -4.05555941e-10] [-1.69771922e-09 -1.69771922e-09 -4.05555941e-10] [-1.69771922e-09 1.69771922e-09 4.05555941e-10] [ 1.69771922e-09 -1.69771922e-09 4.05555941e-10] [-4.05555941e-10 1.69771922e-09 1.69771922e-09] [-4.05555941e-10 -1.69771922e-09 -1.69771922e-09] [ 4.05555941e-10 -1.69771922e-09 1.69771922e-09] [ 4.05555941e-10 1.69771922e-09 -1.69771922e-09] [ 1.69771922e-09 -4.05555941e-10 1.69771922e-09] [-1.69771922e-09 -4.05555941e-10 -1.69771922e-09] [ 1.69771922e-09 4.05555941e-10 -1.69771922e-09] [-1.69771922e-09 4.05555941e-10 1.69771922e-09] [ 6.70975568e-10 3.93721648e-09 -3.31918807e-09] [-6.70975568e-10 -3.93721648e-09 -3.31918807e-09] [-6.70975568e-10 3.93721648e-09 3.31918807e-09] [ 6.70975568e-10 -3.93721648e-09 3.31918807e-09] [-3.31918807e-09 6.70975568e-10 3.93721648e-09] [-3.31918807e-09 -6.70975568e-10 -3.93721648e-09] [ 3.31918807e-09 -6.70975568e-10 3.93721648e-09] [ 3.31918807e-09 6.70975568e-10 -3.93721648e-09] [ 3.93721648e-09 -3.31918807e-09 6.70975568e-10] [-3.93721648e-09 -3.31918807e-09 -6.70975568e-10] [ 3.93721648e-09 3.31918807e-09 -6.70975568e-10] [-3.93721648e-09 3.31918807e-09 6.70975568e-10] [ 3.93721648e-09 6.70975568e-10 -3.31918807e-09] [-3.93721648e-09 -6.70975568e-10 -3.31918807e-09] [ 3.93721648e-09 -6.70975568e-10 3.31918807e-09] [-3.93721648e-09 6.70975568e-10 3.31918807e-09] [ 6.70975568e-10 -3.31918807e-09 3.93721648e-09] [-6.70975568e-10 -3.31918807e-09 -3.93721648e-09] [-6.70975568e-10 3.31918807e-09 3.93721648e-09] [ 6.70975568e-10 3.31918807e-09 -3.93721648e-09] [-3.31918807e-09 3.93721648e-09 6.70975568e-10] [-3.31918807e-09 -3.93721648e-09 -6.70975568e-10] [ 3.31918807e-09 3.93721648e-09 -6.70975568e-10] [ 3.31918807e-09 -3.93721648e-09 6.70975568e-10] [ 6.70975568e-10 3.93721648e-09 -3.31918807e-09] [-6.70975568e-10 -3.93721648e-09 -3.31918807e-09] [-6.70975568e-10 3.93721648e-09 3.31918807e-09] [ 6.70975568e-10 -3.93721648e-09 3.31918807e-09] [-3.31918807e-09 6.70975568e-10 3.93721648e-09] [-3.31918807e-09 -6.70975568e-10 -3.93721648e-09] [ 3.31918807e-09 -6.70975568e-10 3.93721648e-09] [ 3.31918807e-09 6.70975568e-10 -3.93721648e-09] [ 3.93721648e-09 -3.31918807e-09 6.70975568e-10] [-3.93721648e-09 -3.31918807e-09 -6.70975568e-10] [ 3.93721648e-09 3.31918807e-09 -6.70975568e-10] [-3.93721648e-09 3.31918807e-09 6.70975568e-10] [ 3.93721648e-09 6.70975568e-10 -3.31918807e-09] [-3.93721648e-09 -6.70975568e-10 -3.31918807e-09] [ 3.93721648e-09 -6.70975568e-10 3.31918807e-09] [-3.93721648e-09 6.70975568e-10 3.31918807e-09] [ 6.70975568e-10 -3.31918807e-09 3.93721648e-09] [-6.70975568e-10 -3.31918807e-09 -3.93721648e-09] [-6.70975568e-10 3.31918807e-09 3.93721648e-09] [ 6.70975568e-10 3.31918807e-09 -3.93721648e-09] [-3.31918807e-09 3.93721648e-09 6.70975568e-10] [-3.31918807e-09 -3.93721648e-09 -6.70975568e-10] [ 3.31918807e-09 3.93721648e-09 -6.70975568e-10] [ 3.31918807e-09 -3.93721648e-09 6.70975568e-10]] stress = [-3.55094222e-11 -3.55094222e-11 -3.55094222e-11 -5.93933137e-29 1.07862685e-34 -1.32659123e-52] energy per atom = -4.4735046297261505 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0