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 16:17:45 -69.520291 0.9409 BFGS: 1 16:17:45 -69.577157 0.4537 BFGS: 2 16:17:45 -69.604677 0.2955 BFGS: 3 16:17:45 -69.613202 0.2700 BFGS: 4 16:17:45 -69.626379 0.2248 BFGS: 5 16:17:45 -69.630592 0.2079 BFGS: 6 16:17:45 -69.636106 0.1778 BFGS: 7 16:17:45 -69.641486 0.1842 BFGS: 8 16:17:45 -69.645976 0.1308 BFGS: 9 16:17:45 -69.647941 0.0641 BFGS: 10 16:17:45 -69.648759 0.0576 BFGS: 11 16:17:45 -69.649303 0.0406 BFGS: 12 16:17:45 -69.649685 0.0324 BFGS: 13 16:17:45 -69.649835 0.0287 BFGS: 14 16:17:45 -69.649897 0.0307 BFGS: 15 16:17:45 -69.649968 0.0309 BFGS: 16 16:17:45 -69.650085 0.0278 BFGS: 17 16:17:45 -69.650239 0.0242 BFGS: 18 16:17:45 -69.650387 0.0249 BFGS: 19 16:17:45 -69.650482 0.0175 BFGS: 20 16:17:45 -69.650531 0.0103 BFGS: 21 16:17:45 -69.650554 0.0063 BFGS: 22 16:17:45 -69.650562 0.0038 BFGS: 23 16:17:45 -69.650564 0.0036 BFGS: 24 16:17:45 -69.650565 0.0035 BFGS: 25 16:17:45 -69.650567 0.0033 BFGS: 26 16:17:45 -69.650569 0.0032 BFGS: 27 16:17:45 -69.650572 0.0037 BFGS: 28 16:17:45 -69.650575 0.0033 BFGS: 29 16:17:45 -69.650577 0.0018 BFGS: 30 16:17:45 -69.650577 0.0005 BFGS: 31 16:17:45 -69.650577 0.0001 BFGS: 32 16:17:45 -69.650577 0.0001 BFGS: 33 16:17:45 -69.650577 0.0001 BFGS: 34 16:17:45 -69.650577 0.0001 BFGS: 35 16:17:45 -69.650577 0.0001 BFGS: 36 16:17:45 -69.650577 0.0001 BFGS: 37 16:17:45 -69.650577 0.0001 BFGS: 38 16:17:45 -69.650577 0.0000 BFGS: 39 16:17:45 -69.650577 0.0000 BFGS: 40 16:17:45 -69.650577 0.0000 BFGS: 41 16:17:45 -69.650577 0.0000 BFGS: 42 16:17:45 -69.650577 0.0000 BFGS: 43 16:17:45 -69.650577 0.0000 BFGS: 44 16:17:45 -69.650577 0.0000 BFGS: 45 16:17:45 -69.650577 0.0000 Minimization converged after 45 steps. Maximum force component: 4.687749612097836e-09 eV/Angstrom Maximum stress component: 6.385874544160545e-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 1.98920369e-34 8.74537184e-01] [5.59051193e-02 1.24325231e-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 0.00000000e+00 6.54068599e-01] [5.58356370e-01 9.94601844e-35 3.45931401e-01] [9.41643630e-01 5.00000000e-01 6.54068599e-01] [5.83563697e-02 5.00000000e-01 3.45931401e-01] [7.85876297e-01 1.92704107e-34 5.83134850e-02] [2.14123703e-01 9.94601844e-35 9.41686515e-01] [2.85876297e-01 5.00000000e-01 5.83134850e-02] [7.14123703e-01 5.00000000e-01 9.41686515e-01] [2.74420694e-01 4.97300922e-35 5.80762455e-01] [7.25579306e-01 2.98380553e-34 4.19237545e-01] [7.74420694e-01 5.00000000e-01 5.80762455e-01] [2.25579306e-01 5.00000000e-01 4.19237545e-01]] cellpar = Cell([[14.05588445449611, -1.0297232685083391e-18, -0.012832854029328652], [-2.882241263466842e-19, 3.8727656819535143, 1.5155028553212266e-18], [0.7607166398745041, 2.415003999079615e-18, 6.3561771526002895]]) forces = [[ 4.68774961e-09 9.67694721e-28 3.36904789e-09] [-4.68774961e-09 -9.67694721e-28 -3.36904789e-09] [ 4.68774961e-09 9.67694721e-28 3.36904789e-09] [-4.68774961e-09 -9.67694721e-28 -3.36904789e-09] [ 6.37279804e-11 -9.93218761e-28 -2.54346729e-09] [-6.37279804e-11 9.93218761e-28 2.54346729e-09] [ 6.37279804e-11 -9.93218761e-28 -2.54346729e-09] [-6.37279804e-11 9.93218761e-28 2.54346729e-09] [-1.07497408e-09 5.49178008e-28 1.21132614e-09] [ 1.07497408e-09 -5.49178008e-28 -1.21132614e-09] [-1.07497408e-09 5.49178008e-28 1.21132614e-09] [ 1.07497408e-09 -5.49178008e-28 -1.21132614e-09] [-5.22921809e-10 5.53876137e-28 1.32696410e-09] [ 5.22921809e-10 -5.53876137e-28 -1.32696410e-09] [-5.22921809e-10 5.53876137e-28 1.32696410e-09] [ 5.22921809e-10 -5.53876137e-28 -1.32696410e-09]] stress = [-4.59019315e-11 -4.30285595e-11 6.38587454e-11 -2.32368737e-26 4.98201118e-11 -1.81345607e-26] energy per atom = -4.35316108438537 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0