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_BalamaneHauchShi_2017Brittle_Si__MO_381114941873_003 ==== 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 -69.520291 0.940879 BFGS: 1 15:25:27 -69.577157 0.453742 BFGS: 2 15:25:27 -69.604677 0.295518 BFGS: 3 15:25:27 -69.613202 0.270045 BFGS: 4 15:25:27 -69.626379 0.224768 BFGS: 5 15:25:27 -69.630592 0.207914 BFGS: 6 15:25:27 -69.636106 0.177810 BFGS: 7 15:25:27 -69.641486 0.184181 BFGS: 8 15:25:27 -69.645976 0.130802 BFGS: 9 15:25:27 -69.647941 0.064108 BFGS: 10 15:25:27 -69.648759 0.057577 BFGS: 11 15:25:27 -69.649303 0.040647 BFGS: 12 15:25:27 -69.649685 0.032437 BFGS: 13 15:25:27 -69.649835 0.028688 BFGS: 14 15:25:27 -69.649897 0.030690 BFGS: 15 15:25:27 -69.649968 0.030911 BFGS: 16 15:25:27 -69.650085 0.027769 BFGS: 17 15:25:27 -69.650239 0.024198 BFGS: 18 15:25:27 -69.650387 0.024914 BFGS: 19 15:25:27 -69.650482 0.017456 BFGS: 20 15:25:27 -69.650531 0.010338 BFGS: 21 15:25:27 -69.650554 0.006302 BFGS: 22 15:25:27 -69.650562 0.003753 BFGS: 23 15:25:27 -69.650564 0.003634 BFGS: 24 15:25:27 -69.650565 0.003549 BFGS: 25 15:25:27 -69.650567 0.003307 BFGS: 26 15:25:27 -69.650569 0.003168 BFGS: 27 15:25:27 -69.650572 0.003680 BFGS: 28 15:25:27 -69.650575 0.003253 BFGS: 29 15:25:27 -69.650577 0.001822 BFGS: 30 15:25:27 -69.650577 0.000487 BFGS: 31 15:25:27 -69.650577 0.000097 BFGS: 32 15:25:27 -69.650577 0.000096 BFGS: 33 15:25:27 -69.650577 0.000094 BFGS: 34 15:25:27 -69.650577 0.000088 BFGS: 35 15:25:27 -69.650577 0.000075 BFGS: 36 15:25:27 -69.650577 0.000088 BFGS: 37 15:25:27 -69.650577 0.000079 BFGS: 38 15:25:27 -69.650577 0.000036 BFGS: 39 15:25:27 -69.650577 0.000007 BFGS: 40 15:25:27 -69.650577 0.000001 BFGS: 41 15:25:27 -69.650577 0.000000 BFGS: 42 15:25:27 -69.650577 0.000000 BFGS: 43 15:25:27 -69.650577 0.000000 BFGS: 44 15:25:27 -69.650577 0.000000 BFGS: 45 15:25:27 -69.650577 0.000000 Minimization converged after 45 steps. Maximum force component: 4.68778411921722e-09 eV/Angstrom Maximum stress component: 6.385874544160551e-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 3.97840738e-34 8.74537184e-01] [5.59051193e-02 6.21626153e-35 1.25462816e-01] [4.44094881e-01 5.00000000e-01 8.74537184e-01] [5.55905119e-01 5.00000000e-01 1.25462816e-01] [4.41643630e-01 1.98920369e-34 6.54068599e-01] [5.58356370e-01 1.98920369e-34 3.45931401e-01] [9.41643630e-01 5.00000000e-01 6.54068599e-01] [5.83563697e-02 5.00000000e-01 3.45931401e-01] [7.85876297e-01 1.30541492e-34 5.83134850e-02] [2.14123703e-01 3.97840738e-34 9.41686515e-01] [2.85876297e-01 5.00000000e-01 5.83134850e-02] [7.14123703e-01 5.00000000e-01 9.41686515e-01] [2.74420694e-01 4.47570830e-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([[14.055884454496114, -8.567817863541939e-19, -0.012832854029332505], [-2.3943535863601813e-19, 3.8727656819535143, 1.749802954097782e-18], [0.7607166398745063, 2.811094891985735e-18, 6.356177152600289]]) forces = [[ 4.68778412e-09 1.23058933e-27 3.36904161e-09] [-4.68778412e-09 -1.23058933e-27 -3.36904161e-09] [ 4.68778412e-09 1.23058933e-27 3.36904161e-09] [-4.68778412e-09 -1.23058933e-27 -3.36904161e-09] [ 6.37513298e-11 -1.14718074e-27 -2.54349404e-09] [-6.37513298e-11 1.14718074e-27 2.54349404e-09] [ 6.37513298e-11 -1.14718074e-27 -2.54349404e-09] [-6.37513298e-11 1.14718074e-27 2.54349404e-09] [-1.07501817e-09 6.09592980e-28 1.21133778e-09] [ 1.07501817e-09 -6.09592980e-28 -1.21133778e-09] [-1.07501817e-09 6.09592980e-28 1.21133778e-09] [ 1.07501817e-09 -6.09592980e-28 -1.21133778e-09] [-5.22922442e-10 6.28141219e-28 1.32696390e-09] [ 5.22922442e-10 -6.28141219e-28 -1.32696390e-09] [-5.22922442e-10 6.28141219e-28 1.32696390e-09] [ 5.22922442e-10 -6.28141219e-28 -1.32696390e-09]] stress = [-4.59019109e-11 -4.30283673e-11 6.38587454e-11 3.11269549e-30 4.98203325e-11 -2.60145795e-30] energy per atom = -4.353161084385368 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0