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: SW_BalamaneHauchShi_2017Brittle_Si__MO_381114941873_003 ==== 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 09:44:12 -2.348755 26.607849 BFGS: 1 09:44:12 -5.939816 25.699003 BFGS: 2 09:44:12 -9.700444 24.819760 BFGS: 3 09:44:12 -13.544982 23.955184 BFGS: 4 09:44:12 -17.341844 23.085796 BFGS: 5 09:44:12 -20.939428 22.189174 BFGS: 6 09:44:12 -24.225590 21.249578 BFGS: 7 09:44:12 -27.163140 20.266015 BFGS: 8 09:44:12 -29.772664 19.249662 BFGS: 9 09:44:12 -32.097640 18.215985 BFGS: 10 09:44:12 -34.182226 17.179275 BFGS: 11 09:44:12 -36.063372 16.150854 BFGS: 12 09:44:12 -37.769950 15.139139 BFGS: 13 09:44:12 -39.324135 14.150210 BFGS: 14 09:44:12 -40.743084 13.188398 BFGS: 15 09:44:12 -42.040354 12.256755 BFGS: 16 09:44:12 -43.226936 11.357405 BFGS: 17 09:44:12 -44.311978 10.491785 BFGS: 18 09:44:12 -45.303283 9.660820 BFGS: 19 09:44:12 -46.207641 8.865039 BFGS: 20 09:44:12 -47.031061 8.104662 BFGS: 21 09:44:12 -47.778932 7.379659 BFGS: 22 09:44:12 -48.456139 6.689792 BFGS: 23 09:44:12 -49.067147 6.034653 BFGS: 24 09:44:13 -49.616064 5.413681 BFGS: 25 09:44:13 -50.106691 4.826187 BFGS: 26 09:44:13 -50.542561 4.271360 BFGS: 27 09:44:13 -50.926965 3.764515 BFGS: 28 09:44:13 -51.262984 3.293402 BFGS: 29 09:44:13 -51.553499 2.844029 BFGS: 30 09:44:13 -51.801212 2.415764 BFGS: 31 09:44:13 -52.008656 2.007942 BFGS: 32 09:44:13 -52.178209 1.619876 BFGS: 33 09:44:13 -52.312100 1.250880 BFGS: 34 09:44:13 -52.412431 0.900302 BFGS: 35 09:44:13 -52.481205 0.567621 BFGS: 36 09:44:13 -52.520397 0.275542 BFGS: 37 09:44:13 -52.532234 0.181615 BFGS: 38 09:44:13 -52.532762 0.179855 BFGS: 39 09:44:13 -52.535827 0.147262 BFGS: 40 09:44:13 -52.538850 0.106070 BFGS: 41 09:44:13 -52.541642 0.072805 BFGS: 42 09:44:13 -52.542656 0.055554 BFGS: 43 09:44:13 -52.543006 0.040506 BFGS: 44 09:44:13 -52.543196 0.038704 BFGS: 45 09:44:13 -52.543309 0.025838 BFGS: 46 09:44:13 -52.543344 0.015520 BFGS: 47 09:44:13 -52.543360 0.020177 BFGS: 48 09:44:13 -52.543386 0.024471 BFGS: 49 09:44:13 -52.543439 0.027982 BFGS: 50 09:44:13 -52.543527 0.026234 BFGS: 51 09:44:13 -52.543610 0.015653 BFGS: 52 09:44:13 -52.543645 0.004193 BFGS: 53 09:44:13 -52.543649 0.000623 BFGS: 54 09:44:13 -52.543650 0.000068 BFGS: 55 09:44:13 -52.543650 0.000028 BFGS: 56 09:44:13 -52.543650 0.000011 BFGS: 57 09:44:13 -52.543650 0.000001 BFGS: 58 09:44:13 -52.543650 0.000000 BFGS: 59 09:44:13 -52.543650 0.000000 Minimization converged after 59 steps. Maximum force component: 2.7211286010922495e-09 eV/Angstrom Maximum stress component: 1.1593084944608682e-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 = [[9.03955299e-36 2.97198474e-01 1.94167361e-32] [2.13058351e-37 7.02801526e-01 5.82502083e-32] [7.83898724e-36 7.97198474e-01 5.00000000e-01] [0.00000000e+00 2.02801526e-01 5.00000000e-01] [5.00000000e-01 2.97198474e-01 5.00000000e-01] [5.00000000e-01 7.02801526e-01 5.00000000e-01] [5.00000000e-01 7.97198474e-01 0.00000000e+00] [5.00000000e-01 2.02801526e-01 0.00000000e+00] [2.08920624e-01 1.00000000e+00 1.35193330e-37] [7.91079376e-01 1.00000000e+00 0.00000000e+00] [2.08920624e-01 5.00000000e-01 5.00000000e-01] [7.91079376e-01 5.00000000e-01 5.00000000e-01] [7.08920624e-01 1.00000000e+00 5.00000000e-01] [2.91079376e-01 1.00000000e+00 5.00000000e-01] [7.08920624e-01 5.00000000e-01 0.00000000e+00] [2.91079376e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[5.869007896261276, 8.57091020052183e-54, 7.266139064334847e-37], [1.5856166435773926e-52, 10.380910455672627, -8.419419367316188e-16], [-1.753896705940813e-36, -4.3628018030218503e-16, 5.078485518588078]]) forces = [[ 1.80852769e-32 -8.95649600e-10 7.26415050e-26] [ 3.39098942e-33 8.95649600e-10 -7.26415207e-26] [-1.36804639e-62 -8.95649600e-10 7.26414991e-26] [ 1.36804713e-62 8.95649600e-10 -7.26415207e-26] [ 1.80852769e-32 -8.95649600e-10 7.26415050e-26] [ 1.36804659e-62 8.95649600e-10 -7.26415050e-26] [ 9.04263844e-33 -8.95649600e-10 7.26415050e-26] [ 1.36804659e-62 8.95649600e-10 -7.26415050e-26] [-2.72112860e-09 -1.34439210e-48 1.56492917e-32] [ 2.72112860e-09 1.30458143e-48 -1.51858786e-32] [-2.72112860e-09 -1.34439210e-48 1.56492917e-32] [ 2.72112860e-09 6.72196051e-49 -7.82464587e-33] [-2.72112860e-09 -1.34439210e-48 1.56492917e-32] [ 2.72112860e-09 -3.74866993e-33 -1.56492917e-32] [-2.72112860e-09 -1.34439210e-48 1.56492917e-32] [ 2.72112860e-09 3.97384861e-63 3.36889968e-46]] stress = [ 9.42434719e-11 1.15930849e-10 -6.98203456e-11 -2.37483682e-25 3.23081119e-36 -4.64267368e-53] energy per atom = -3.2839781061318383 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0