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: Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 ==== 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 16:52:28 -64.898191 3.9579 BFGS: 1 16:52:28 -65.453791 3.4982 BFGS: 2 16:52:28 -66.004581 3.5474 BFGS: 3 16:52:28 -66.456950 3.4664 BFGS: 4 16:52:28 -66.809869 3.2602 BFGS: 5 16:52:28 -67.080511 2.9819 BFGS: 6 16:52:28 -67.294781 2.6818 BFGS: 7 16:52:28 -67.472049 2.3847 BFGS: 8 16:52:28 -67.623467 2.0989 BFGS: 9 16:52:28 -67.755346 1.8263 BFGS: 10 16:52:29 -67.871381 1.5668 BFGS: 11 16:52:29 -67.973714 1.3200 BFGS: 12 16:52:29 -68.063512 1.0850 BFGS: 13 16:52:29 -68.141360 0.8609 BFGS: 14 16:52:29 -68.207516 0.6465 BFGS: 15 16:52:29 -68.262077 0.4409 BFGS: 16 16:52:29 -68.305081 0.3174 BFGS: 17 16:52:29 -68.336253 0.2532 BFGS: 18 16:52:29 -68.353063 0.1946 BFGS: 19 16:52:29 -68.356330 0.2457 BFGS: 20 16:52:29 -68.360109 0.2587 BFGS: 21 16:52:29 -68.364422 0.2092 BFGS: 22 16:52:29 -68.368146 0.1757 BFGS: 23 16:52:29 -68.372276 0.1589 BFGS: 24 16:52:29 -68.375114 0.1199 BFGS: 25 16:52:29 -68.377096 0.0629 BFGS: 26 16:52:29 -68.378241 0.0495 BFGS: 27 16:52:29 -68.378626 0.0502 BFGS: 28 16:52:29 -68.378722 0.0499 BFGS: 29 16:52:29 -68.378802 0.0471 BFGS: 30 16:52:29 -68.378952 0.0373 BFGS: 31 16:52:29 -68.379131 0.0287 BFGS: 32 16:52:29 -68.379242 0.0162 BFGS: 33 16:52:30 -68.379267 0.0040 BFGS: 34 16:52:30 -68.379269 0.0004 BFGS: 35 16:52:30 -68.379269 0.0000 BFGS: 36 16:52:30 -68.379269 0.0000 BFGS: 37 16:52:30 -68.379269 0.0000 BFGS: 38 16:52:30 -68.379269 0.0000 BFGS: 39 16:52:30 -68.379269 0.0000 Minimization converged after 39 steps. Maximum force component: 5.892903242633863e-09 eV/Angstrom Maximum stress component: 3.497691027358695e-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 = [[4.49935655e-36 2.82203360e-01 0.00000000e+00] [4.59177481e-41 7.17796640e-01 0.00000000e+00] [4.04540672e-36 7.82203360e-01 5.00000000e-01] [0.00000000e+00 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 0.00000000e+00] [5.00000000e-01 2.17796640e-01 0.00000000e+00] [2.28226928e-01 1.00000000e+00 3.52671264e-37] [7.71773072e-01 1.00000000e+00 0.00000000e+00] [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([[5.443489045792918, -2.6967670543338484e-54, 2.4792409858063934e-37], [-1.277986623134202e-53, 9.767471100893037, 7.439542563334574e-17], [4.453718797304484e-37, 3.8851257050986684e-17, 5.150403182837184]]) forces = [[-7.24196974e-63 5.53493509e-09 4.21576730e-26] [ 7.24196974e-63 -5.53493509e-09 -4.21576730e-26] [-7.24196974e-63 5.53493509e-09 4.21576730e-26] [ 8.38702284e-33 -5.53493509e-09 -4.21576730e-26] [-7.24196974e-63 5.53493509e-09 4.21576730e-26] [ 7.24196974e-63 -5.53493509e-09 -4.21576730e-26] [-7.24196974e-63 5.53493509e-09 4.21576730e-26] [ 7.24196974e-63 -5.53493509e-09 -4.21576730e-26] [ 5.89290324e-09 -2.39439358e-49 -3.17418103e-32] [-5.89290324e-09 2.91941201e-63 -2.68392700e-46] [ 5.89290324e-09 -2.39439358e-49 -3.17418103e-32] [-5.89290324e-09 2.39439358e-49 3.17418103e-32] [ 5.89290324e-09 -1.50491721e-32 -3.17418103e-32] [-5.89290324e-09 2.91941201e-63 -2.68392700e-46] [ 5.89290324e-09 -2.39439358e-49 -3.17418103e-32] [-5.89290324e-09 1.19719679e-49 1.58709051e-32]] stress = [-3.49769103e-10 8.09321868e-11 -1.22249658e-10 7.19044990e-89 5.49555921e-35 -7.98579415e-64] energy per atom = -4.273704326325934 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0