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_ModifiedTersoff_PurjaPunMishin_2017_Si__SM_184524061456_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 15:33:48 -63.481650 2.138799 BFGS: 1 15:33:48 -64.201799 2.654327 BFGS: 2 15:33:48 -65.470747 2.730609 BFGS: 3 15:33:48 -66.551581 1.835371 BFGS: 4 15:33:48 -67.219929 1.410840 BFGS: 5 15:33:49 -67.444059 1.568252 BFGS: 6 15:33:49 -67.513415 1.565252 BFGS: 7 15:33:49 -67.590196 1.514851 BFGS: 8 15:33:49 -67.665350 1.442431 BFGS: 9 15:33:49 -67.738409 1.357319 BFGS: 10 15:33:49 -67.808272 1.264207 BFGS: 11 15:33:49 -67.873982 1.165770 BFGS: 12 15:33:49 -67.934827 1.063565 BFGS: 13 15:33:49 -67.990304 0.958451 BFGS: 14 15:33:49 -68.040043 0.850830 BFGS: 15 15:33:50 -68.083761 0.740769 BFGS: 16 15:33:50 -68.121210 0.628058 BFGS: 17 15:33:50 -68.152150 0.512213 BFGS: 18 15:33:50 -68.176328 0.392447 BFGS: 19 15:33:50 -68.193460 0.267569 BFGS: 20 15:33:50 -68.203249 0.178973 BFGS: 21 15:33:50 -68.205862 0.193997 BFGS: 22 15:33:50 -68.206661 0.191662 BFGS: 23 15:33:51 -68.212249 0.146690 BFGS: 24 15:33:51 -68.215408 0.099816 BFGS: 25 15:33:51 -68.218586 0.104002 BFGS: 26 15:33:51 -68.220484 0.129115 BFGS: 27 15:33:51 -68.221729 0.133779 BFGS: 28 15:33:51 -68.222384 0.125051 BFGS: 29 15:33:51 -68.223052 0.109192 BFGS: 30 15:33:51 -68.224086 0.082914 BFGS: 31 15:33:51 -68.225706 0.067998 BFGS: 32 15:33:52 -68.227193 0.045746 BFGS: 33 15:33:52 -68.227751 0.014905 BFGS: 34 15:33:52 -68.227850 0.005119 BFGS: 35 15:33:52 -68.227863 0.001130 BFGS: 36 15:33:52 -68.227864 0.000367 BFGS: 37 15:33:52 -68.227864 0.000052 BFGS: 38 15:33:52 -68.227864 0.000008 BFGS: 39 15:33:52 -68.227864 0.000001 BFGS: 40 15:33:52 -68.227864 0.000000 BFGS: 41 15:33:52 -68.227864 0.000000 BFGS: 42 15:33:53 -68.227864 0.000000 Minimization converged after 42 steps. Maximum force component: 3.559960257137897e-09 eV/Angstrom Maximum stress component: 1.0191360629536531e-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 = [[3.09749654e-36 3.03049712e-01 9.97878823e-34] [3.73217663e-37 6.96950288e-01 3.32626274e-33] [3.46520318e-36 8.03049712e-01 5.00000000e-01] [9.40395481e-38 1.96950288e-01 5.00000000e-01] [5.00000000e-01 3.03049712e-01 5.00000000e-01] [5.00000000e-01 6.96950288e-01 5.00000000e-01] [5.00000000e-01 8.03049712e-01 0.00000000e+00] [5.00000000e-01 1.96950288e-01 4.98939412e-34] [2.19954145e-01 1.00000000e+00 1.23821800e-36] [7.80045855e-01 1.00000000e+00 0.00000000e+00] [2.19954145e-01 5.00000000e-01 5.00000000e-01] [7.80045855e-01 5.00000000e-01 5.00000000e-01] [7.19954145e-01 1.00000000e+00 5.00000000e-01] [2.80045855e-01 1.00000000e+00 5.00000000e-01] [7.19954145e-01 5.00000000e-01 6.65252549e-34] [2.80045855e-01 5.00000000e-01 6.65252549e-34]] cellpar = Cell([[5.540304988805113, 5.39048270103644e-54, 3.8510676145383334e-37], [-1.6191994168367967e-53, 9.434049805654755, 2.4748592568282958e-17], [6.554744921155113e-37, 1.2786379238342805e-17, 4.6320572777355125]]) forces = [[-6.11009081e-63 3.55996026e-09 9.33890407e-27] [ 6.11008197e-63 -3.55996026e-09 -9.33896652e-27] [-6.11009005e-63 3.55996026e-09 9.33890943e-27] [ 6.11008071e-63 -3.55996026e-09 -9.33897544e-27] [-6.11009586e-63 3.55996026e-09 9.33886839e-27] [ 6.11008197e-63 -3.55996026e-09 -9.33896652e-27] [-6.11009409e-63 3.55996026e-09 9.33888088e-27] [ 6.11008096e-63 -3.55996026e-09 -9.33897366e-27] [ 2.10490207e-09 2.04798079e-63 1.46311804e-46] [-2.10490207e-09 -2.04798079e-63 -1.46311804e-46] [ 2.10490207e-09 2.04798079e-63 1.46311804e-46] [-2.10490207e-09 -2.04798079e-63 -1.46311804e-46] [ 2.10490207e-09 2.04798079e-63 1.46311804e-46] [-2.10490207e-09 -2.04798079e-63 -1.46311804e-46] [ 2.10490207e-09 2.04798079e-63 1.46311804e-46] [-2.10490207e-09 -2.04798079e-63 -1.46311804e-46]] stress = [ 7.38971561e-11 3.27395792e-11 1.01913606e-10 -8.24356449e-88 -4.80300309e-34 -3.60988888e-65] energy per atom = -4.264241476145975 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0