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_LeeHwang_2012GGA_Si__MO_040570764911_001 ==== 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 16:01:01 -21.213470 10.180393 BFGS: 1 16:01:02 -22.551876 9.755009 BFGS: 2 16:01:02 -23.882221 9.332220 BFGS: 3 16:01:02 -25.194046 8.909390 BFGS: 4 16:01:02 -26.473515 8.484002 BFGS: 5 16:01:02 -27.704241 8.053753 BFGS: 6 16:01:02 -28.869174 7.616836 BFGS: 7 16:01:02 -29.953162 7.172331 BFGS: 8 16:01:02 -30.945326 6.720570 BFGS: 9 16:01:02 -31.840353 6.263261 BFGS: 10 16:01:02 -32.638390 5.803290 BFGS: 11 16:01:02 -33.343874 5.344281 BFGS: 12 16:01:02 -33.963939 4.890079 BFGS: 13 16:01:02 -34.506925 4.444317 BFGS: 14 16:01:02 -34.981281 4.010132 BFGS: 15 16:01:02 -35.394883 3.590052 BFGS: 16 16:01:02 -35.754716 3.185982 BFGS: 17 16:01:02 -36.066783 2.799277 BFGS: 18 16:01:02 -36.336157 2.430823 BFGS: 19 16:01:02 -36.567093 2.095175 BFGS: 20 16:01:02 -36.763170 1.791636 BFGS: 21 16:01:02 -36.927416 1.501888 BFGS: 22 16:01:02 -37.062429 1.225621 BFGS: 23 16:01:02 -37.170466 0.962511 BFGS: 24 16:01:02 -37.253417 0.712626 BFGS: 25 16:01:02 -37.312766 0.477766 BFGS: 26 16:01:02 -37.350851 0.257854 BFGS: 27 16:01:02 -37.370147 0.305539 BFGS: 28 16:01:02 -37.375085 0.304224 BFGS: 29 16:01:02 -37.379850 0.275348 BFGS: 30 16:01:02 -37.384438 0.217446 BFGS: 31 16:01:02 -37.386893 0.170196 BFGS: 32 16:01:02 -37.388766 0.135534 BFGS: 33 16:01:02 -37.391596 0.100055 BFGS: 34 16:01:02 -37.395877 0.122289 BFGS: 35 16:01:02 -37.399809 0.096994 BFGS: 36 16:01:02 -37.401632 0.035891 BFGS: 37 16:01:02 -37.401831 0.008819 BFGS: 38 16:01:02 -37.401835 0.006996 BFGS: 39 16:01:02 -37.401837 0.007392 BFGS: 40 16:01:02 -37.401845 0.008086 BFGS: 41 16:01:02 -37.401860 0.008261 BFGS: 42 16:01:02 -37.401886 0.007790 BFGS: 43 16:01:02 -37.401911 0.005774 BFGS: 44 16:01:02 -37.401923 0.003293 BFGS: 45 16:01:02 -37.401926 0.001511 BFGS: 46 16:01:02 -37.401926 0.000582 BFGS: 47 16:01:02 -37.401927 0.000155 BFGS: 48 16:01:02 -37.401927 0.000034 BFGS: 49 16:01:02 -37.401927 0.000005 BFGS: 50 16:01:02 -37.401927 0.000000 BFGS: 51 16:01:02 -37.401927 0.000000 BFGS: 52 16:01:02 -37.401927 0.000000 Minimization converged after 52 steps. Maximum force component: 6.90758359799676e-10 eV/Angstrom Maximum stress component: 3.875348987062688e-11 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 = [[0.00000000e+00 2.96984349e-01 0.00000000e+00] [0.00000000e+00 7.03015651e-01 1.97695610e-32] [0.00000000e+00 7.96984349e-01 5.00000000e-01] [0.00000000e+00 2.03015651e-01 5.00000000e-01] [5.00000000e-01 2.96984349e-01 5.00000000e-01] [5.00000000e-01 7.03015651e-01 5.00000000e-01] [5.00000000e-01 7.96984349e-01 5.93086830e-32] [5.00000000e-01 2.03015651e-01 1.48271708e-32] [2.10552790e-01 1.00000000e+00 5.99990782e-37] [7.89447210e-01 1.00000000e+00 0.00000000e+00] [2.10552790e-01 5.00000000e-01 5.00000000e-01] [7.89447210e-01 5.00000000e-01 5.00000000e-01] [7.10552790e-01 1.00000000e+00 5.00000000e-01] [2.89447210e-01 1.00000000e+00 5.00000000e-01] [7.10552790e-01 5.00000000e-01 1.48271708e-32] [2.89447210e-01 5.00000000e-01 1.48271708e-32]] cellpar = Cell([[5.822273677315677, -3.8428034464298927e-54, -6.100902037073412e-39], [-4.995632382692216e-53, 10.080665176346026, 3.963705958133262e-16], [-4.6178671084637165e-37, 2.1024304310500818e-16, 4.987850419112572]]) forces = [[-1.38281775e-63 2.79038202e-10 1.09717500e-26] [ 1.38281775e-63 -2.79038202e-10 -1.09717500e-26] [-1.38281775e-63 2.79038202e-10 1.09717500e-26] [ 1.38281775e-63 -2.79038202e-10 -1.09717500e-26] [-1.38281775e-63 2.79038202e-10 1.09717500e-26] [ 1.38281775e-63 -2.79038202e-10 -1.09717500e-26] [-1.38281775e-63 2.79038202e-10 1.09717500e-26] [ 1.38281775e-63 -2.79038202e-10 -1.09717500e-26] [ 6.90758360e-10 -4.55912716e-64 -7.23815011e-49] [-6.90758360e-10 4.55912716e-64 7.23815011e-49] [ 6.90758360e-10 -3.88293098e-33 3.84250019e-33] [-6.90758360e-10 -1.61965349e-49 -3.84250019e-33] [ 6.90758360e-10 -4.55912716e-64 -7.23815011e-49] [-6.90758360e-10 4.55912716e-64 7.23815011e-49] [ 6.90758360e-10 -4.55912716e-64 -7.23815011e-49] [-6.90758360e-10 4.55912716e-64 7.23815011e-49]] stress = [ 2.05235252e-11 1.45903483e-11 3.87534899e-11 1.20739274e-26 -2.12219080e-34 -1.21485175e-50] energy per atom = -2.33762040835174 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0