element(s): ['Si'] AFLOW prototype label: A_hR8_148_cf Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.4412577', '0.59921929', '0.28578699', '0.47802387', '0.97998916', '0.28193827'] model name: SW_StillingerWeber_1985_Si__MO_405512056662_006 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si'] representative atom coordinates = [[0. 0. 0.28578699] [0.73333873 0.76862656 0.24665043]] spacegroup = 148 cell = [[9.4413, 0, 0], [-4.72065, 8.17640564475, 0], [0, 0, 5.6574]] ========================================= Step Time Energy fmax BFGS: 0 15:21:14 -96.843762 1.1173 BFGS: 1 15:21:14 -96.977115 1.0183 BFGS: 2 15:21:15 -97.347804 0.8478 BFGS: 3 15:21:15 -97.683476 0.8356 BFGS: 4 15:21:15 -98.019000 0.9114 BFGS: 5 15:21:15 -98.370318 1.0012 BFGS: 6 15:21:15 -98.733333 1.0313 BFGS: 7 15:21:15 -99.075910 0.9235 BFGS: 8 15:21:15 -99.347198 0.6089 BFGS: 9 15:21:15 -99.485183 0.4829 BFGS: 10 15:21:15 -99.516339 0.4118 BFGS: 11 15:21:15 -99.577046 0.1194 BFGS: 12 15:21:16 -99.583453 0.0323 BFGS: 13 15:21:16 -99.583803 0.0282 BFGS: 14 15:21:16 -99.584139 0.0249 BFGS: 15 15:21:16 -99.584349 0.0248 BFGS: 16 15:21:16 -99.584508 0.0231 BFGS: 17 15:21:16 -99.584712 0.0232 BFGS: 18 15:21:16 -99.585096 0.0313 BFGS: 19 15:21:16 -99.585638 0.0355 BFGS: 20 15:21:16 -99.586063 0.0269 BFGS: 21 15:21:16 -99.586207 0.0332 BFGS: 22 15:21:17 -99.586243 0.0353 BFGS: 23 15:21:17 -99.586275 0.0362 BFGS: 24 15:21:17 -99.586366 0.0369 BFGS: 25 15:21:17 -99.586572 0.0361 BFGS: 26 15:21:17 -99.587018 0.0338 BFGS: 27 15:21:17 -99.587689 0.0399 BFGS: 28 15:21:17 -99.588255 0.0311 BFGS: 29 15:21:17 -99.588506 0.0265 BFGS: 30 15:21:17 -99.588563 0.0230 BFGS: 31 15:21:18 -99.588595 0.0213 BFGS: 32 15:21:18 -99.588708 0.0168 BFGS: 33 15:21:18 -99.588917 0.0156 BFGS: 34 15:21:18 -99.589280 0.0197 BFGS: 35 15:21:18 -99.589609 0.0150 BFGS: 36 15:21:18 -99.589744 0.0054 BFGS: 37 15:21:18 -99.589763 0.0007 BFGS: 38 15:21:18 -99.589763 0.0000 BFGS: 39 15:21:18 -99.589763 0.0000 BFGS: 40 15:21:18 -99.589763 0.0000 BFGS: 41 15:21:19 -99.589763 0.0000 BFGS: 42 15:21:19 -99.589763 0.0000 Minimization converged after 42 steps. Maximum force component: 7.51083004764123e-09 eV/Angstrom Maximum stress component: 1.952473819015559e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.48900394e-32 4.80145809e-32 2.13293072e-01] [6.66666667e-01 3.33333333e-01 5.46626405e-01] [3.33333333e-01 6.66666667e-01 8.79959739e-01] [1.00000000e+00 1.00000000e+00 7.86706928e-01] [6.66666667e-01 3.33333333e-01 1.20040261e-01] [3.33333333e-01 6.66666667e-01 4.53373595e-01] [7.35083775e-01 7.68240556e-01 2.70545661e-01] [2.31759444e-01 9.66843219e-01 2.70545661e-01] [3.31567812e-02 2.64916225e-01 2.70545661e-01] [4.01750442e-01 1.01573889e-01 6.03878995e-01] [8.98426111e-01 3.00176552e-01 6.03878995e-01] [6.99823448e-01 5.98249558e-01 6.03878995e-01] [6.84171083e-02 4.34907223e-01 9.37212328e-01] [5.65092777e-01 6.33509885e-01 9.37212328e-01] [3.66490115e-01 9.31582892e-01 9.37212328e-01] [2.64916225e-01 2.31759444e-01 7.29454339e-01] [7.68240556e-01 3.31567812e-02 7.29454339e-01] [9.66843219e-01 7.35083775e-01 7.29454339e-01] [9.31582892e-01 5.65092777e-01 6.27876720e-02] [4.34907223e-01 3.66490115e-01 6.27876720e-02] [6.33509885e-01 6.84171083e-02 6.27876720e-02] [5.98249558e-01 8.98426111e-01 3.96121005e-01] [1.01573889e-01 6.99823448e-01 3.96121005e-01] [3.00176552e-01 4.01750442e-01 3.96121005e-01]] cellpar = Cell([[9.485640555302194, 3.745793696222812e-13, -3.217118245300639e-17], [-4.742820277651422, 8.214805692059445, -9.687997971663965e-17], [-1.9343045168408822e-17, 4.658619614223579e-15, 5.543288731428129]]) forces = [[ 1.90739317e-26 -4.59380612e-24 -5.46616677e-09] [ 1.90737238e-26 -4.59380612e-24 -5.46616677e-09] [ 1.90749710e-26 -4.59380612e-24 -5.46616677e-09] [-1.90742727e-26 4.59380599e-24 5.46616677e-09] [-1.90741396e-26 4.59380612e-24 5.46616677e-09] [-1.90741396e-26 4.59380612e-24 5.46616677e-09] [-7.51083005e-09 -4.62903850e-10 8.45397223e-10] [ 4.15630152e-09 -6.27311770e-09 8.45397223e-10] [ 3.35452853e-09 6.73602155e-09 8.45397223e-10] [-7.51083005e-09 -4.62903850e-10 8.45397223e-10] [ 4.15630152e-09 -6.27311770e-09 8.45397223e-10] [ 3.35452853e-09 6.73602155e-09 8.45397223e-10] [-7.51083005e-09 -4.62903850e-10 8.45397223e-10] [ 4.15630152e-09 -6.27311770e-09 8.45397223e-10] [ 3.35452853e-09 6.73602155e-09 8.45397223e-10] [ 7.51083005e-09 4.62903850e-10 -8.45397223e-10] [-4.15630152e-09 6.27311770e-09 -8.45397223e-10] [-3.35452853e-09 -6.73602155e-09 -8.45397223e-10] [ 7.51083005e-09 4.62903850e-10 -8.45397223e-10] [-4.15630152e-09 6.27311770e-09 -8.45397223e-10] [-3.35452853e-09 -6.73602155e-09 -8.45397223e-10] [ 7.51083005e-09 4.62903850e-10 -8.45397223e-10] [-4.15630152e-09 6.27311770e-09 -8.45397223e-10] [-3.35452853e-09 -6.73602155e-09 -8.45397223e-10]] stress = [ 8.48802371e-11 8.48802371e-11 1.95247382e-10 2.20287669e-26 3.23700875e-26 -3.33259421e-26] energy per atom = -4.149573477048221 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0