element(s): ['Si'] AFLOW prototype label: A_oF16_69_gh Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2787', '0.57961783', '0.52892108', '0.27623302', '0.77184474'] model name: MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si'] representative atom coordinates = [[0. 0.27623302 0. ] [0.22815526 0. 0. ]] spacegroup = 69 cell = [[5.3781, 0, 0], [0, 9.2787, 0], [0, 0, 4.9077]] ========================================= Step Time Energy fmax BFGS: 0 15:59:58 -64.898191 3.957935 BFGS: 1 15:59:58 -65.453791 3.498158 BFGS: 2 15:59:58 -66.004581 3.547403 BFGS: 3 15:59:58 -66.456950 3.466386 BFGS: 4 15:59:58 -66.809869 3.260224 BFGS: 5 15:59:58 -67.080511 2.981946 BFGS: 6 15:59:58 -67.294781 2.681805 BFGS: 7 15:59:58 -67.472049 2.384684 BFGS: 8 15:59:58 -67.623467 2.098862 BFGS: 9 15:59:58 -67.755346 1.826251 BFGS: 10 15:59:58 -67.871381 1.566838 BFGS: 11 15:59:58 -67.973714 1.320037 BFGS: 12 15:59:58 -68.063512 1.085030 BFGS: 13 15:59:58 -68.141360 0.860870 BFGS: 14 15:59:58 -68.207516 0.646523 BFGS: 15 15:59:59 -68.262077 0.440892 BFGS: 16 15:59:59 -68.305081 0.317350 BFGS: 17 15:59:59 -68.336253 0.253237 BFGS: 18 15:59:59 -68.353063 0.194593 BFGS: 19 15:59:59 -68.356330 0.245691 BFGS: 20 15:59:59 -68.360109 0.258734 BFGS: 21 15:59:59 -68.364422 0.209248 BFGS: 22 15:59:59 -68.368146 0.175695 BFGS: 23 15:59:59 -68.372276 0.158872 BFGS: 24 15:59:59 -68.375114 0.119900 BFGS: 25 15:59:59 -68.377096 0.062949 BFGS: 26 15:59:59 -68.378241 0.049544 BFGS: 27 16:00:00 -68.378626 0.050182 BFGS: 28 16:00:00 -68.378722 0.049945 BFGS: 29 16:00:00 -68.378802 0.047092 BFGS: 30 16:00:00 -68.378952 0.037280 BFGS: 31 16:00:00 -68.379131 0.028750 BFGS: 32 16:00:00 -68.379242 0.016191 BFGS: 33 16:00:00 -68.379267 0.003971 BFGS: 34 16:00:00 -68.379269 0.000421 BFGS: 35 16:00:00 -68.379269 0.000044 BFGS: 36 16:00:01 -68.379269 0.000008 BFGS: 37 16:00:01 -68.379269 0.000001 BFGS: 38 16:00:01 -68.379269 0.000000 BFGS: 39 16:00:01 -68.379269 0.000000 Minimization converged after 39 steps. Maximum force component: 5.8929008946856384e-09 eV/Angstrom Maximum stress component: 3.497695852096255e-10 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'] basis = [[0.00000000e+00 2.82203360e-01 0.00000000e+00] [1.58680437e-37 7.17796640e-01 2.99150164e-34] [0.00000000e+00 7.82203360e-01 5.00000000e-01] [9.40395481e-38 2.17796640e-01 5.00000000e-01] [5.00000000e-01 2.82203360e-01 5.00000000e-01] [5.00000000e-01 7.17796640e-01 5.00000000e-01] [5.00000000e-01 7.82203360e-01 5.98300327e-34] [5.00000000e-01 2.17796640e-01 0.00000000e+00] [2.28226928e-01 1.00000000e+00 0.00000000e+00] [7.71773072e-01 1.00000000e+00 8.15499206e-37] [2.28226928e-01 5.00000000e-01 5.00000000e-01] [7.71773072e-01 5.00000000e-01 5.00000000e-01] [7.28226928e-01 1.00000000e+00 5.00000000e-01] [2.71773072e-01 1.00000000e+00 5.00000000e-01] [7.28226928e-01 5.00000000e-01 0.00000000e+00] [2.71773072e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[5.443489045792911, 2.7819808904137053e-55, -2.3276361447446093e-37], [1.7068576490307487e-54, 9.76747110089304, -1.0800931208697737e-17], [4.921231704963784e-37, -5.597343772394458e-18, 5.150403182837189]]) forces = [[ 9.67226143e-64 5.53493925e-09 -6.12057077e-27] [-9.67226143e-64 -5.53493925e-09 6.12057077e-27] [ 9.67226143e-64 5.53493925e-09 -6.12057077e-27] [-9.67226143e-64 -5.53493925e-09 6.12057077e-27] [ 9.67226143e-64 5.53493925e-09 -6.12057077e-27] [-9.67226143e-64 -5.53493925e-09 6.12057077e-27] [-7.33864499e-33 5.53493925e-09 -6.12057077e-27] [-9.67226143e-64 -5.53493925e-09 6.12057077e-27] [ 5.89290089e-09 3.01165990e-64 -2.51980467e-46] [-5.89290089e-09 -3.01165990e-64 2.51980467e-46] [ 5.89290089e-09 3.01165990e-64 -2.51980467e-46] [-5.89290089e-09 -3.01165990e-64 2.51980467e-46] [ 5.89290089e-09 3.01165990e-64 -2.51980467e-46] [-5.89290089e-09 -3.01165990e-64 2.51980467e-46] [ 5.89290089e-09 3.01165990e-64 -2.51980467e-46] [-5.89290089e-09 -3.01165990e-64 2.51980467e-46]] stress = [-3.49769585e-10 8.09327560e-11 -1.22249877e-10 2.40086128e-90 -1.37388980e-35 1.06657341e-64] energy per atom = -4.273704326325935 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0