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 16:52:27 -63.481650 2.1388 BFGS: 1 16:52:27 -64.201799 2.6543 BFGS: 2 16:52:27 -65.470747 2.7306 BFGS: 3 16:52:27 -66.551581 1.8354 BFGS: 4 16:52:27 -67.219929 1.4108 BFGS: 5 16:52:27 -67.444059 1.5683 BFGS: 6 16:52:27 -67.513415 1.5653 BFGS: 7 16:52:27 -67.590196 1.5149 BFGS: 8 16:52:27 -67.665350 1.4424 BFGS: 9 16:52:27 -67.738409 1.3573 BFGS: 10 16:52:27 -67.808272 1.2642 BFGS: 11 16:52:27 -67.873982 1.1658 BFGS: 12 16:52:27 -67.934827 1.0636 BFGS: 13 16:52:27 -67.990304 0.9585 BFGS: 14 16:52:27 -68.040043 0.8508 BFGS: 15 16:52:27 -68.083761 0.7408 BFGS: 16 16:52:27 -68.121210 0.6281 BFGS: 17 16:52:27 -68.152150 0.5122 BFGS: 18 16:52:27 -68.176328 0.3924 BFGS: 19 16:52:27 -68.193460 0.2676 BFGS: 20 16:52:27 -68.203249 0.1790 BFGS: 21 16:52:27 -68.205862 0.1940 BFGS: 22 16:52:27 -68.206661 0.1917 BFGS: 23 16:52:27 -68.212249 0.1467 BFGS: 24 16:52:27 -68.215408 0.0998 BFGS: 25 16:52:27 -68.218586 0.1040 BFGS: 26 16:52:27 -68.220484 0.1291 BFGS: 27 16:52:27 -68.221729 0.1338 BFGS: 28 16:52:27 -68.222384 0.1251 BFGS: 29 16:52:27 -68.223052 0.1092 BFGS: 30 16:52:27 -68.224086 0.0829 BFGS: 31 16:52:27 -68.225706 0.0680 BFGS: 32 16:52:27 -68.227193 0.0457 BFGS: 33 16:52:27 -68.227751 0.0149 BFGS: 34 16:52:27 -68.227850 0.0051 BFGS: 35 16:52:27 -68.227863 0.0011 BFGS: 36 16:52:27 -68.227864 0.0004 BFGS: 37 16:52:27 -68.227864 0.0001 BFGS: 38 16:52:27 -68.227864 0.0000 BFGS: 39 16:52:27 -68.227864 0.0000 BFGS: 40 16:52:27 -68.227864 0.0000 BFGS: 41 16:52:27 -68.227864 0.0000 BFGS: 42 16:52:27 -68.227864 0.0000 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