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 16:14:27 -96.843762 1.117349 BFGS: 1 16:14:28 -96.977115 1.018328 BFGS: 2 16:14:28 -97.347804 0.847815 BFGS: 3 16:14:28 -97.683476 0.835590 BFGS: 4 16:14:28 -98.019000 0.911351 BFGS: 5 16:14:28 -98.370318 1.001181 BFGS: 6 16:14:28 -98.733333 1.031278 BFGS: 7 16:14:28 -99.075910 0.923491 BFGS: 8 16:14:28 -99.347198 0.608880 BFGS: 9 16:14:28 -99.485183 0.482902 BFGS: 10 16:14:28 -99.516339 0.411805 BFGS: 11 16:14:28 -99.577046 0.119363 BFGS: 12 16:14:28 -99.583453 0.032318 BFGS: 13 16:14:28 -99.583803 0.028188 BFGS: 14 16:14:28 -99.584139 0.024874 BFGS: 15 16:14:28 -99.584349 0.024825 BFGS: 16 16:14:28 -99.584508 0.023087 BFGS: 17 16:14:29 -99.584712 0.023211 BFGS: 18 16:14:29 -99.585096 0.031309 BFGS: 19 16:14:29 -99.585638 0.035454 BFGS: 20 16:14:29 -99.586063 0.026856 BFGS: 21 16:14:29 -99.586207 0.033208 BFGS: 22 16:14:29 -99.586243 0.035311 BFGS: 23 16:14:29 -99.586275 0.036156 BFGS: 24 16:14:29 -99.586366 0.036887 BFGS: 25 16:14:29 -99.586572 0.036052 BFGS: 26 16:14:29 -99.587018 0.033759 BFGS: 27 16:14:29 -99.587689 0.039912 BFGS: 28 16:14:29 -99.588255 0.031109 BFGS: 29 16:14:29 -99.588506 0.026489 BFGS: 30 16:14:29 -99.588563 0.022972 BFGS: 31 16:14:29 -99.588595 0.021310 BFGS: 32 16:14:29 -99.588708 0.016836 BFGS: 33 16:14:29 -99.588917 0.015630 BFGS: 34 16:14:29 -99.589280 0.019731 BFGS: 35 16:14:30 -99.589609 0.014962 BFGS: 36 16:14:30 -99.589744 0.005396 BFGS: 37 16:14:31 -99.589763 0.000702 BFGS: 38 16:14:31 -99.589763 0.000048 BFGS: 39 16:14:31 -99.589763 0.000007 BFGS: 40 16:14:31 -99.589763 0.000001 BFGS: 41 16:14:31 -99.589763 0.000000 BFGS: 42 16:14:31 -99.589763 0.000000 Minimization converged after 42 steps. Maximum force component: 7.510834870341115e-09 eV/Angstrom Maximum stress component: 1.9524747802965882e-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 = [[0. 0. 0.21329307] [0.66666667 0.33333333 0.54662641] [0.33333333 0.66666667 0.87995974] [1. 1. 0.78670693] [0.66666667 0.33333333 0.12004026] [0.33333333 0.66666667 0.45337359] [0.73508377 0.76824056 0.27054566] [0.23175944 0.96684322 0.27054566] [0.03315678 0.26491623 0.27054566] [0.40175044 0.10157389 0.60387899] [0.89842611 0.30017655 0.60387899] [0.69982345 0.59824956 0.60387899] [0.06841711 0.43490722 0.93721233] [0.56509278 0.63350989 0.93721233] [0.36649011 0.93158289 0.93721233] [0.26491623 0.23175944 0.72945434] [0.76824056 0.03315678 0.72945434] [0.96684322 0.73508377 0.72945434] [0.93158289 0.56509278 0.06278767] [0.43490722 0.36649011 0.06278767] [0.63350989 0.06841711 0.06278767] [0.59824956 0.89842611 0.39612101] [0.10157389 0.69982345 0.39612101] [0.30017655 0.40175044 0.39612101]] cellpar = Cell([[9.485640555302199, -1.4726787517518866e-13, -3.21711824525683e-17], [-4.742820277650973, 8.214805692059706, -9.687997971685853e-17], [-1.9343045168408553e-17, 4.658619614223581e-15, 5.54328873142813]]) forces = [[ 1.90738934e-26 -4.59379654e-24 -5.46615580e-09] [ 1.90738934e-26 -4.59379654e-24 -5.46615580e-09] [ 1.90738934e-26 -4.59379654e-24 -5.46615580e-09] [-1.90742052e-26 4.59379708e-24 5.46615580e-09] [-1.90745170e-26 4.59379690e-24 5.46615580e-09] [-1.90744910e-26 4.59379686e-24 5.46615580e-09] [-7.51083487e-09 -4.62900431e-10 8.45398355e-10] [ 4.15630097e-09 -6.27312359e-09 8.45398355e-10] [ 3.35453390e-09 6.73602402e-09 8.45398355e-10] [-7.51083487e-09 -4.62900431e-10 8.45398355e-10] [ 4.15630097e-09 -6.27312359e-09 8.45398355e-10] [ 3.35453390e-09 6.73602402e-09 8.45398355e-10] [-7.51083487e-09 -4.62900431e-10 8.45398355e-10] [ 4.15630097e-09 -6.27312359e-09 8.45398355e-10] [ 3.35453390e-09 6.73602402e-09 8.45398355e-10] [ 7.51083487e-09 4.62900431e-10 -8.45398355e-10] [-4.15630097e-09 6.27312359e-09 -8.45398355e-10] [-3.35453390e-09 -6.73602402e-09 -8.45398355e-10] [ 7.51083487e-09 4.62900431e-10 -8.45398355e-10] [-4.15630097e-09 6.27312359e-09 -8.45398355e-10] [-3.35453390e-09 -6.73602402e-09 -8.45398355e-10] [ 7.51083487e-09 4.62900431e-10 -8.45398355e-10] [-4.15630097e-09 6.27312359e-09 -8.45398355e-10] [-3.35453390e-09 -6.73602402e-09 -8.45398355e-10]] stress = [8.48807334e-11 8.48807334e-11 1.95247478e-10 2.20283996e-26 3.23701150e-26 3.03712413e-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