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_MEAM_Wagner_2007_SiC__SM_264944083668_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 16:18:28 -71.137291 1.3036 BFGS: 1 16:18:28 -71.246230 0.4869 BFGS: 2 16:18:28 -71.272675 0.3068 BFGS: 3 16:18:28 -71.296048 0.2352 BFGS: 4 16:18:28 -71.304660 0.2108 BFGS: 5 16:18:28 -71.310626 0.2019 BFGS: 6 16:18:28 -71.316121 0.1852 BFGS: 7 16:18:28 -71.322997 0.2017 BFGS: 8 16:18:28 -71.328630 0.1528 BFGS: 9 16:18:28 -71.331827 0.0973 BFGS: 10 16:18:28 -71.333133 0.0741 BFGS: 11 16:18:28 -71.333979 0.0509 BFGS: 12 16:18:28 -71.334757 0.0525 BFGS: 13 16:18:28 -71.335255 0.0341 BFGS: 14 16:18:28 -71.335467 0.0203 BFGS: 15 16:18:28 -71.335566 0.0177 BFGS: 16 16:18:28 -71.335651 0.0176 BFGS: 17 16:18:28 -71.335723 0.0179 BFGS: 18 16:18:28 -71.335767 0.0175 BFGS: 19 16:18:28 -71.335797 0.0162 BFGS: 20 16:18:28 -71.335839 0.0140 BFGS: 21 16:18:28 -71.335919 0.0213 BFGS: 22 16:18:28 -71.336041 0.0281 BFGS: 23 16:18:28 -71.336150 0.0214 BFGS: 24 16:18:28 -71.336191 0.0076 BFGS: 25 16:18:28 -71.336196 0.0011 BFGS: 26 16:18:28 -71.336196 0.0011 BFGS: 27 16:18:28 -71.336196 0.0010 BFGS: 28 16:18:28 -71.336196 0.0009 BFGS: 29 16:18:28 -71.336197 0.0008 BFGS: 30 16:18:28 -71.336197 0.0009 BFGS: 31 16:18:28 -71.336197 0.0007 BFGS: 32 16:18:28 -71.336197 0.0003 BFGS: 33 16:18:28 -71.336197 0.0000 BFGS: 34 16:18:28 -71.336197 0.0000 BFGS: 35 16:18:28 -71.336197 0.0000 BFGS: 36 16:18:28 -71.336197 0.0000 BFGS: 37 16:18:28 -71.336197 0.0000 BFGS: 38 16:18:28 -71.336197 0.0000 BFGS: 39 16:18:28 -71.336197 0.0000 BFGS: 40 16:18:28 -71.336197 0.0000 BFGS: 41 16:18:28 -71.336197 0.0000 BFGS: 42 16:18:28 -71.336197 0.0000 BFGS: 43 16:18:28 -71.336197 0.0000 Minimization converged after 43 steps. Maximum force component: 3.955864704626873e-09 eV/Angstrom Maximum stress component: 2.707506175943926e-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 = [[9.44940678e-01 5.94666103e-34 8.71680394e-01] [5.50593217e-02 0.00000000e+00 1.28319606e-01] [4.44940678e-01 5.00000000e-01 8.71680394e-01] [5.55059322e-01 5.00000000e-01 1.28319606e-01] [4.41242849e-01 0.00000000e+00 6.53655062e-01] [5.58757151e-01 2.47777543e-34 3.46344938e-01] [9.41242849e-01 5.00000000e-01 6.53655062e-01] [5.87571513e-02 5.00000000e-01 3.46344938e-01] [7.86197056e-01 6.56610489e-34 5.77266708e-02] [2.13802944e-01 1.98222034e-34 9.42273329e-01] [2.86197056e-01 5.00000000e-01 5.77266708e-02] [7.13802944e-01 5.00000000e-01 9.42273329e-01] [2.75844886e-01 0.00000000e+00 5.80775690e-01] [7.24155114e-01 0.00000000e+00 4.19224310e-01] [7.75844886e-01 5.00000000e-01 5.80775690e-01] [2.24155114e-01 5.00000000e-01 4.19224310e-01]] cellpar = Cell([[13.987973425642082, -2.240759027893722e-18, 0.03374199137412121], [-6.253560286386152e-19, 3.886409400644057, -2.7807216007184294e-18], [0.7781075106554767, -4.66418591644163e-18, 6.385955484468622]]) forces = [[-9.08928882e-10 7.53239232e-28 -8.56728017e-10] [ 9.08928882e-10 -7.53239232e-28 8.56728017e-10] [-9.08928882e-10 7.53239232e-28 -8.56728017e-10] [ 9.08928882e-10 -7.53239232e-28 8.56728017e-10] [-3.95586470e-09 -4.54252961e-28 1.52047168e-09] [ 3.95586470e-09 4.54252961e-28 -1.52047168e-09] [-3.95586470e-09 -4.54252961e-28 1.52047168e-09] [ 3.95586470e-09 4.54252961e-28 -1.52047168e-09] [-2.27578956e-09 2.70078140e-27 -3.29097770e-09] [ 2.27578956e-09 -2.70078140e-27 3.29097770e-09] [-2.27578956e-09 2.70078140e-27 -3.29097770e-09] [ 2.27578956e-09 -2.70078140e-27 3.29097770e-09] [ 3.07301031e-09 3.73770874e-28 -1.21052581e-09] [-3.07301031e-09 -3.73770874e-28 1.21052581e-09] [ 3.07301031e-09 3.73770874e-28 -1.21052581e-09] [-3.07301031e-09 -3.73770874e-28 1.21052581e-09]] stress = [-1.08814380e-10 -1.01438141e-10 2.70750618e-10 -2.25517612e-26 -1.77425899e-10 -1.66813524e-29] energy per atom = -4.4585123351090274 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0