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: Sim_LAMMPS_ADP_StarikovLopanitsynaSmirnova_2018_SiAu__SM_985135773293_000 ==== 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 15:25:08 -71.202157 0.578547 BFGS: 1 15:25:08 -71.242778 0.573487 BFGS: 2 15:25:08 -71.407166 0.548970 BFGS: 3 15:25:08 -71.469952 0.513997 BFGS: 4 15:25:08 -71.483110 0.488261 BFGS: 5 15:25:08 -71.507078 0.424615 BFGS: 6 15:25:08 -71.530973 0.349396 BFGS: 7 15:25:08 -71.552358 0.269861 BFGS: 8 15:25:08 -71.567393 0.204194 BFGS: 9 15:25:08 -71.576874 0.187213 BFGS: 10 15:25:08 -71.584936 0.204337 BFGS: 11 15:25:08 -71.588983 0.208911 BFGS: 12 15:25:08 -71.592648 0.210886 BFGS: 13 15:25:08 -71.597665 0.213843 BFGS: 14 15:25:08 -71.605904 0.218410 BFGS: 15 15:25:08 -71.614504 0.249902 BFGS: 16 15:25:08 -71.623861 0.272136 BFGS: 17 15:25:08 -71.633703 0.279044 BFGS: 18 15:25:08 -71.643661 0.271255 BFGS: 19 15:25:08 -71.653334 0.248442 BFGS: 20 15:25:08 -71.662336 0.211935 BFGS: 21 15:25:08 -71.669978 0.164454 BFGS: 22 15:25:08 -71.676114 0.115771 BFGS: 23 15:25:08 -71.678943 0.089015 BFGS: 24 15:25:08 -71.681393 0.069170 BFGS: 25 15:25:08 -71.683063 0.068286 BFGS: 26 15:25:08 -71.683925 0.047226 BFGS: 27 15:25:08 -71.684361 0.029277 BFGS: 28 15:25:08 -71.684493 0.016237 BFGS: 29 15:25:08 -71.684551 0.017041 BFGS: 30 15:25:08 -71.684610 0.017018 BFGS: 31 15:25:08 -71.684688 0.013359 BFGS: 32 15:25:08 -71.684760 0.010524 BFGS: 33 15:25:08 -71.684806 0.010387 BFGS: 34 15:25:09 -71.684829 0.008223 BFGS: 35 15:25:09 -71.684841 0.006702 BFGS: 36 15:25:09 -71.684847 0.005781 BFGS: 37 15:25:09 -71.684851 0.005200 BFGS: 38 15:25:09 -71.684854 0.005238 BFGS: 39 15:25:09 -71.684862 0.005184 BFGS: 40 15:25:09 -71.684876 0.004961 BFGS: 41 15:25:09 -71.684899 0.005861 BFGS: 42 15:25:09 -71.684919 0.004457 BFGS: 43 15:25:09 -71.684927 0.002856 BFGS: 44 15:25:09 -71.684929 0.001374 BFGS: 45 15:25:09 -71.684930 0.000925 BFGS: 46 15:25:09 -71.684930 0.000823 BFGS: 47 15:25:09 -71.684930 0.000897 BFGS: 48 15:25:09 -71.684930 0.000946 BFGS: 49 15:25:09 -71.684930 0.000972 BFGS: 50 15:25:09 -71.684930 0.000933 BFGS: 51 15:25:09 -71.684931 0.000933 BFGS: 52 15:25:09 -71.684931 0.000710 BFGS: 53 15:25:09 -71.684931 0.000254 BFGS: 54 15:25:09 -71.684931 0.000042 BFGS: 55 15:25:09 -71.684931 0.000012 BFGS: 56 15:25:09 -71.684931 0.000007 BFGS: 57 15:25:09 -71.684931 0.000003 BFGS: 58 15:25:09 -71.684931 0.000001 BFGS: 59 15:25:09 -71.684931 0.000000 BFGS: 60 15:25:09 -71.684931 0.000000 BFGS: 61 15:25:09 -71.684931 0.000000 Minimization converged after 61 steps. Maximum force component: 4.512870014894965e-09 eV/Angstrom Maximum stress component: 1.4196533853720194e-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 = [[9.53031758e-01 8.05864284e-34 8.58833988e-01] [4.69682418e-02 2.51832589e-34 1.41166012e-01] [4.53031758e-01 5.00000000e-01 8.58833988e-01] [5.46968242e-01 5.00000000e-01 1.41166012e-01] [4.46189561e-01 1.61172857e-33 6.52059615e-01] [5.53810439e-01 6.04398213e-34 3.47940385e-01] [9.46189561e-01 5.00000000e-01 6.52059615e-01] [5.38104392e-02 5.00000000e-01 3.47940385e-01] [7.92129762e-01 0.00000000e+00 6.01018792e-02] [2.07870238e-01 1.20879643e-33 9.39898121e-01] [2.92129762e-01 5.00000000e-01 6.01018792e-02] [7.07870238e-01 5.00000000e-01 9.39898121e-01] [2.72234386e-01 0.00000000e+00 5.85905102e-01] [7.27765614e-01 8.05864284e-34 4.14094898e-01] [7.72234386e-01 5.00000000e-01 5.85905102e-01] [2.27765614e-01 5.00000000e-01 4.14094898e-01]] cellpar = Cell([[13.112579420176885, 3.864334183183184e-19, -0.06723916516186954], [5.3153853052443405e-20, 3.823829858691512, 5.621413771867403e-18], [0.6834811032735443, 9.271974294581978e-18, 6.447403407012589]]) forces = [[ 1.39239263e-09 6.52358871e-27 4.51287001e-09] [-1.39239263e-09 -6.52358871e-27 -4.51287001e-09] [ 1.39239263e-09 6.52358871e-27 4.51287001e-09] [-1.39239263e-09 -6.52358871e-27 -4.51287001e-09] [-2.01560229e-09 2.50932325e-27 1.80139744e-09] [ 2.01560229e-09 -2.50932325e-27 -1.80139744e-09] [-2.01560229e-09 2.50932325e-27 1.80139744e-09] [ 2.01560229e-09 -2.50932325e-27 -1.80139744e-09] [-2.20930538e-10 -3.97039563e-27 -2.76271505e-09] [ 2.20930538e-10 3.97039544e-27 2.76271505e-09] [-2.20930538e-10 -3.97039501e-27 -2.76271505e-09] [ 2.20930538e-10 3.97039563e-27 2.76271505e-09] [ 4.83115056e-10 2.23148112e-28 1.43187058e-10] [-4.83115056e-10 -2.23148112e-28 -1.43187058e-10] [ 4.83115056e-10 2.23148112e-28 1.43187058e-10] [-4.83115056e-10 -2.23148480e-28 -1.43187058e-10]] stress = [-9.86307265e-11 1.36837986e-10 -1.10413229e-10 -4.13061941e-26 1.41965339e-10 5.31089953e-26] energy per atom = -4.480308217833352 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0