element(s): ['Si'] AFLOW prototype label: A_mC16_12_4i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.9056', '0.27794558', '1.0489443', '154.3362', '0.18156111', '0.12588526', '0.90562063', '0.34640648', '0.15579867', '0.9429254', '0.14139464', '0.41433526'] model name: SW_HauchHollandMarder_1999Brittle_Si__MO_119167353542_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.94432415 0. 0.87411474] [0.44078585 0. 0.65359352] [0.78712673 0. 0.0570746 ] [0.27294062 0. 0.58566474]] spacegroup = 12 cell = [[13.9056, 0, 0], [0, 3.865, 0], [0.75831798477852, 0, 6.3171480973586]] ========================================= Step Time Energy fmax BFGS: 0 15:25:27 -65.111836 0.881215 BFGS: 1 15:25:27 -65.162801 0.451566 BFGS: 2 15:25:27 -65.190355 0.277486 BFGS: 3 15:25:27 -65.197827 0.255666 BFGS: 4 15:25:27 -65.210935 0.211668 BFGS: 5 15:25:27 -65.214686 0.197384 BFGS: 6 15:25:27 -65.219636 0.171745 BFGS: 7 15:25:27 -65.224615 0.177262 BFGS: 8 15:25:27 -65.229087 0.132968 BFGS: 9 15:25:27 -65.231139 0.065749 BFGS: 10 15:25:27 -65.231981 0.057899 BFGS: 11 15:25:27 -65.232528 0.044671 BFGS: 12 15:25:27 -65.232953 0.034287 BFGS: 13 15:25:27 -65.233135 0.026415 BFGS: 14 15:25:27 -65.233201 0.028888 BFGS: 15 15:25:27 -65.233257 0.029502 BFGS: 16 15:25:27 -65.233350 0.027578 BFGS: 17 15:25:27 -65.233478 0.023626 BFGS: 18 15:25:27 -65.233619 0.026942 BFGS: 19 15:25:27 -65.233728 0.020950 BFGS: 20 15:25:27 -65.233795 0.012432 BFGS: 21 15:25:27 -65.233829 0.008943 BFGS: 22 15:25:27 -65.233844 0.004622 BFGS: 23 15:25:27 -65.233848 0.003437 BFGS: 24 15:25:27 -65.233849 0.003441 BFGS: 25 15:25:27 -65.233850 0.003332 BFGS: 26 15:25:27 -65.233851 0.003028 BFGS: 27 15:25:27 -65.233854 0.003365 BFGS: 28 15:25:27 -65.233857 0.004609 BFGS: 29 15:25:27 -65.233860 0.003696 BFGS: 30 15:25:27 -65.233861 0.001430 BFGS: 31 15:25:27 -65.233861 0.000222 BFGS: 32 15:25:27 -65.233861 0.000094 BFGS: 33 15:25:27 -65.233861 0.000091 BFGS: 34 15:25:27 -65.233861 0.000088 BFGS: 35 15:25:27 -65.233861 0.000082 BFGS: 36 15:25:27 -65.233861 0.000076 BFGS: 37 15:25:27 -65.233861 0.000102 BFGS: 38 15:25:27 -65.233861 0.000089 BFGS: 39 15:25:27 -65.233861 0.000040 BFGS: 40 15:25:27 -65.233861 0.000007 BFGS: 41 15:25:27 -65.233861 0.000002 BFGS: 42 15:25:27 -65.233861 0.000001 BFGS: 43 15:25:27 -65.233861 0.000000 BFGS: 44 15:25:27 -65.233861 0.000000 BFGS: 45 15:25:27 -65.233861 0.000000 BFGS: 46 15:25:27 -65.233861 0.000000 Minimization converged after 46 steps. Maximum force component: 4.408737073330339e-09 eV/Angstrom Maximum stress component: 7.035937825164718e-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 = [[9.44094881e-01 9.94601844e-35 8.74537184e-01] [5.59051193e-02 0.00000000e+00 1.25462816e-01] [4.44094881e-01 5.00000000e-01 8.74537184e-01] [5.55905119e-01 5.00000000e-01 1.25462816e-01] [4.41643630e-01 0.00000000e+00 6.54068599e-01] [5.58356370e-01 0.00000000e+00 3.45931401e-01] [9.41643630e-01 5.00000000e-01 6.54068599e-01] [5.83563697e-02 5.00000000e-01 3.45931401e-01] [7.85876297e-01 0.00000000e+00 5.83134850e-02] [2.14123703e-01 0.00000000e+00 9.41686515e-01] [2.85876297e-01 5.00000000e-01 5.83134850e-02] [7.14123703e-01 5.00000000e-01 9.41686515e-01] [2.74420694e-01 1.49190277e-34 5.80762455e-01] [7.25579306e-01 0.00000000e+00 4.19237545e-01] [7.74420694e-01 5.00000000e-01 5.80762455e-01] [2.25579306e-01 5.00000000e-01 4.19237545e-01]] cellpar = Cell([[14.055884454777281, 4.515899871967405e-19, -0.01283288771859826], [1.2590766990026817e-19, 3.872765681905345, -8.459413704149182e-19], [0.7607166552218603, -1.3619585535148647e-18, 6.356177150908499]]) forces = [[ 4.40873707e-09 -7.55365168e-28 4.10891540e-09] [-4.40873707e-09 7.55365168e-28 -4.10891540e-09] [ 4.40873707e-09 -7.55365168e-28 4.10891540e-09] [-4.40873707e-09 7.55365168e-28 -4.10891540e-09] [ 6.10849995e-10 8.27188868e-28 -3.70337105e-09] [-6.10849995e-10 -8.27188868e-28 3.70337105e-09] [ 6.10849995e-10 8.27188868e-28 -3.70337105e-09] [-6.10849995e-10 -8.27188868e-28 3.70337105e-09] [-2.60752105e-09 5.12284395e-28 -2.73065112e-09] [ 2.60752105e-09 -5.12284395e-28 2.73065112e-09] [-2.60752105e-09 5.12284395e-28 -2.73065112e-09] [ 2.60752105e-09 -5.12284395e-28 2.73065112e-09] [-2.43153322e-09 6.18909810e-28 -3.19378188e-09] [ 2.43153322e-09 -6.18909810e-28 3.19378188e-09] [-2.43153322e-09 6.18909810e-28 -3.19378188e-09] [ 2.43153322e-09 -6.18909810e-28 3.19378188e-09]] stress = [-1.47397314e-11 -1.85394026e-11 6.29262071e-11 2.28989267e-26 7.03593783e-11 2.56068553e-26] energy per atom = -4.0771163157131705 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0