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: ThreeBodyBondOrder_PPM_PurjaPunMishin_2017_Si__MO_566683736730_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 09:38:28 -72.099465 0.542782 BFGS: 1 09:38:28 -72.143736 0.348847 BFGS: 2 09:38:28 -72.172636 0.336699 BFGS: 3 09:38:28 -72.178554 0.344119 BFGS: 4 09:38:28 -72.202044 0.346137 BFGS: 5 09:38:28 -72.214522 0.318248 BFGS: 6 09:38:28 -72.227136 0.260928 BFGS: 7 09:38:28 -72.235785 0.212840 BFGS: 8 09:38:28 -72.246841 0.196599 BFGS: 9 09:38:28 -72.255668 0.177672 BFGS: 10 09:38:28 -72.262885 0.175538 BFGS: 11 09:38:28 -72.267502 0.104550 BFGS: 12 09:38:28 -72.270114 0.094510 BFGS: 13 09:38:28 -72.272265 0.108954 BFGS: 14 09:38:28 -72.274737 0.123060 BFGS: 15 09:38:28 -72.276997 0.125320 BFGS: 16 09:38:28 -72.278480 0.115133 BFGS: 17 09:38:28 -72.279240 0.102051 BFGS: 18 09:38:28 -72.279801 0.090199 BFGS: 19 09:38:28 -72.280608 0.074337 BFGS: 20 09:38:28 -72.281754 0.082134 BFGS: 21 09:38:28 -72.283189 0.082701 BFGS: 22 09:38:28 -72.284630 0.059880 BFGS: 23 09:38:28 -72.285699 0.071736 BFGS: 24 09:38:28 -72.286240 0.070404 BFGS: 25 09:38:28 -72.286519 0.063828 BFGS: 26 09:38:28 -72.286789 0.055380 BFGS: 27 09:38:28 -72.287222 0.047809 BFGS: 28 09:38:28 -72.287961 0.068832 BFGS: 29 09:38:28 -72.288967 0.067045 BFGS: 30 09:38:28 -72.289843 0.053720 BFGS: 31 09:38:28 -72.290288 0.032417 BFGS: 32 09:38:28 -72.290478 0.029716 BFGS: 33 09:38:28 -72.290624 0.028790 BFGS: 34 09:38:28 -72.290769 0.029141 BFGS: 35 09:38:28 -72.290912 0.032027 BFGS: 36 09:38:28 -72.291099 0.035080 BFGS: 37 09:38:28 -72.291431 0.053552 BFGS: 38 09:38:28 -72.292050 0.077947 BFGS: 39 09:38:28 -72.292939 0.083377 BFGS: 40 09:38:28 -72.293682 0.053731 BFGS: 41 09:38:28 -72.293983 0.014513 BFGS: 42 09:38:28 -72.294026 0.005381 BFGS: 43 09:38:28 -72.294029 0.001909 BFGS: 44 09:38:28 -72.294029 0.000462 BFGS: 45 09:38:28 -72.294029 0.000111 BFGS: 46 09:38:28 -72.294029 0.000021 BFGS: 47 09:38:28 -72.294029 0.000007 BFGS: 48 09:38:28 -72.294029 0.000002 BFGS: 49 09:38:28 -72.294029 0.000000 BFGS: 50 09:38:28 -72.294029 0.000000 BFGS: 51 09:38:28 -72.294029 0.000000 BFGS: 52 09:38:28 -72.294029 0.000000 Minimization converged after 52 steps. Maximum force component: 4.746416926160178e-09 eV/Angstrom Maximum stress component: 6.871265581903097e-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 = [[9.43425063e-01 0.00000000e+00 8.69253977e-01] [5.65749372e-02 6.15619346e-36 1.30746023e-01] [4.43425063e-01 5.00000000e-01 8.69253977e-01] [5.56574937e-01 5.00000000e-01 1.30746023e-01] [4.42579828e-01 1.96998191e-34 6.54674039e-01] [5.57420172e-01 0.00000000e+00 3.45325961e-01] [9.42579828e-01 5.00000000e-01 6.54674039e-01] [5.74201717e-02 5.00000000e-01 3.45325961e-01] [7.89485803e-01 0.00000000e+00 4.78571903e-02] [2.10514197e-01 0.00000000e+00 9.52142810e-01] [2.89485803e-01 5.00000000e-01 4.78571903e-02] [7.10514197e-01 5.00000000e-01 9.52142810e-01] [2.74234777e-01 0.00000000e+00 5.87042194e-01] [7.25765223e-01 0.00000000e+00 4.12957806e-01] [7.74234777e-01 5.00000000e-01 5.87042194e-01] [2.25765223e-01 5.00000000e-01 4.12957806e-01]] cellpar = Cell([[13.904024384862373, -1.0245273598707646e-17, -0.2843911493682343], [-3.097358919545223e-18, 3.910553571551433, -3.475080888987932e-19], [0.6266305642834363, -1.099955602497081e-18, 6.150082515561701]]) forces = [[-3.84572908e-10 6.25135344e-28 -3.29230992e-09] [ 3.84572908e-10 -6.25135344e-28 3.29230992e-09] [-3.84572908e-10 6.25135344e-28 -3.29230992e-09] [ 3.84572908e-10 -6.25135344e-28 3.29230992e-09] [-4.74641693e-09 3.53593696e-27 -2.74764586e-10] [ 4.74641693e-09 -3.53593696e-27 2.74764586e-10] [-4.74641693e-09 3.53593696e-27 -2.74764586e-10] [ 4.74641693e-09 -3.53593696e-27 2.74764586e-10] [-2.65922843e-09 2.09223914e-27 -1.22698031e-09] [ 2.65922843e-09 -2.09216683e-27 1.22698031e-09] [-2.65922843e-09 2.09216683e-27 -1.22698031e-09] [ 2.65922843e-09 -2.09207043e-27 1.22698031e-09] [-8.15994713e-10 6.20284291e-28 -1.66908133e-10] [ 8.15994713e-10 -6.20284291e-28 1.66908133e-10] [-8.15994713e-10 6.20284291e-28 -1.66908133e-10] [ 8.15994713e-10 -6.20284291e-28 1.66908133e-10]] stress = [ 5.97543942e-12 -1.47837871e-11 2.10475914e-12 1.25698278e-26 6.87126558e-11 -1.29172020e-27] energy per atom = -4.518376827722326 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0