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 09:37:13 -71.202157 0.578547 BFGS: 1 09:37:13 -71.242778 0.573487 BFGS: 2 09:37:13 -71.407166 0.548970 BFGS: 3 09:37:13 -71.469952 0.513997 BFGS: 4 09:37:13 -71.483110 0.488261 BFGS: 5 09:37:13 -71.507078 0.424615 BFGS: 6 09:37:13 -71.530973 0.349396 BFGS: 7 09:37:13 -71.552358 0.269861 BFGS: 8 09:37:13 -71.567393 0.204194 BFGS: 9 09:37:13 -71.576874 0.187213 BFGS: 10 09:37:13 -71.584936 0.204337 BFGS: 11 09:37:13 -71.588983 0.208911 BFGS: 12 09:37:13 -71.592648 0.210886 BFGS: 13 09:37:13 -71.597665 0.213843 BFGS: 14 09:37:13 -71.605904 0.218410 BFGS: 15 09:37:13 -71.614504 0.249902 BFGS: 16 09:37:13 -71.623861 0.272136 BFGS: 17 09:37:13 -71.633703 0.279044 BFGS: 18 09:37:13 -71.643661 0.271255 BFGS: 19 09:37:13 -71.653334 0.248442 BFGS: 20 09:37:13 -71.662336 0.211935 BFGS: 21 09:37:13 -71.669978 0.164454 BFGS: 22 09:37:13 -71.676114 0.115771 BFGS: 23 09:37:14 -71.678943 0.089015 BFGS: 24 09:37:14 -71.681393 0.069170 BFGS: 25 09:37:14 -71.683063 0.068286 BFGS: 26 09:37:14 -71.683925 0.047226 BFGS: 27 09:37:14 -71.684361 0.029277 BFGS: 28 09:37:14 -71.684493 0.016237 BFGS: 29 09:37:14 -71.684551 0.017041 BFGS: 30 09:37:14 -71.684610 0.017018 BFGS: 31 09:37:14 -71.684688 0.013359 BFGS: 32 09:37:14 -71.684760 0.010524 BFGS: 33 09:37:14 -71.684806 0.010387 BFGS: 34 09:37:14 -71.684829 0.008223 BFGS: 35 09:37:14 -71.684841 0.006702 BFGS: 36 09:37:14 -71.684847 0.005781 BFGS: 37 09:37:14 -71.684851 0.005200 BFGS: 38 09:37:14 -71.684854 0.005238 BFGS: 39 09:37:14 -71.684862 0.005184 BFGS: 40 09:37:14 -71.684876 0.004961 BFGS: 41 09:37:14 -71.684899 0.005861 BFGS: 42 09:37:14 -71.684919 0.004457 BFGS: 43 09:37:14 -71.684927 0.002856 BFGS: 44 09:37:14 -71.684929 0.001374 BFGS: 45 09:37:14 -71.684930 0.000925 BFGS: 46 09:37:14 -71.684930 0.000823 BFGS: 47 09:37:15 -71.684930 0.000897 BFGS: 48 09:37:15 -71.684930 0.000946 BFGS: 49 09:37:15 -71.684930 0.000972 BFGS: 50 09:37:15 -71.684930 0.000933 BFGS: 51 09:37:15 -71.684931 0.000933 BFGS: 52 09:37:15 -71.684931 0.000710 BFGS: 53 09:37:15 -71.684931 0.000254 BFGS: 54 09:37:15 -71.684931 0.000042 BFGS: 55 09:37:15 -71.684931 0.000012 BFGS: 56 09:37:15 -71.684931 0.000007 BFGS: 57 09:37:15 -71.684931 0.000003 BFGS: 58 09:37:15 -71.684931 0.000001 BFGS: 59 09:37:15 -71.684931 0.000000 BFGS: 60 09:37:15 -71.684931 0.000000 BFGS: 61 09:37:15 -71.684931 0.000000 Minimization converged after 61 steps. Maximum force component: 4.512882143121924e-09 eV/Angstrom Maximum stress component: 1.4196545192468995e-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 0.00000000e+00 8.58833988e-01] [4.69682418e-02 0.00000000e+00 1.41166012e-01] [4.53031758e-01 5.00000000e-01 8.58833988e-01] [5.46968242e-01 5.00000000e-01 1.41166012e-01] [4.46189561e-01 0.00000000e+00 6.52059615e-01] [5.53810439e-01 0.00000000e+00 3.47940385e-01] [9.46189561e-01 5.00000000e-01 6.52059615e-01] [5.38104392e-02 5.00000000e-01 3.47940385e-01] [7.92129762e-01 1.51099553e-34 6.01018792e-02] [2.07870238e-01 0.00000000e+00 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 0.00000000e+00 4.14094898e-01] [7.72234386e-01 5.00000000e-01 5.85905102e-01] [2.27765614e-01 5.00000000e-01 4.14094898e-01]] cellpar = Cell([[13.112579420176889, -2.2991507471424583e-18, -0.06723916516181316], [-6.661423064644158e-19, 3.8238298586915125, 8.893565683166796e-18], [0.6834811032735175, 1.4334837122986442e-17, 6.447403407012597]]) forces = [[ 1.39241518e-09 9.88395853e-27 4.51288214e-09] [-1.39241518e-09 -9.88395853e-27 -4.51288214e-09] [ 1.39241518e-09 9.88395853e-27 4.51288214e-09] [-1.39241518e-09 -9.88395853e-27 -4.51288214e-09] [-2.01558172e-09 4.36665004e-27 1.80138467e-09] [ 2.01558172e-09 -4.36665004e-27 -1.80138467e-09] [-2.01558172e-09 4.36665004e-27 1.80138467e-09] [ 2.01558172e-09 -4.36665004e-27 -1.80138467e-09] [-2.20963729e-10 -6.15427040e-27 -2.76271711e-09] [ 2.20963729e-10 6.15427040e-27 2.76271711e-09] [-2.20963729e-10 -6.15427040e-27 -2.76271711e-09] [ 2.20963729e-10 6.15427040e-27 2.76271711e-09] [ 4.83098069e-10 2.41708388e-28 1.43196683e-10] [-4.83098069e-10 -2.41708388e-28 -1.43196683e-10] [ 4.83098069e-10 2.41708388e-28 1.43196683e-10] [-4.83098069e-10 -2.41708388e-28 -1.43196683e-10]] stress = [-9.86305841e-11 1.36838651e-10 -1.10412041e-10 2.46913726e-29 1.41965452e-10 -1.90165264e-29] energy per atom = -4.480308217833355 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0