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 15:26:56 -72.099465 0.542782 BFGS: 1 15:26:56 -72.143736 0.348847 BFGS: 2 15:26:56 -72.172636 0.336699 BFGS: 3 15:26:56 -72.178554 0.344119 BFGS: 4 15:26:56 -72.202044 0.346137 BFGS: 5 15:26:56 -72.214522 0.318248 BFGS: 6 15:26:56 -72.227136 0.260928 BFGS: 7 15:26:56 -72.235785 0.212840 BFGS: 8 15:26:56 -72.246841 0.196599 BFGS: 9 15:26:56 -72.255668 0.177672 BFGS: 10 15:26:56 -72.262885 0.175538 BFGS: 11 15:26:56 -72.267502 0.104550 BFGS: 12 15:26:56 -72.270114 0.094510 BFGS: 13 15:26:56 -72.272265 0.108954 BFGS: 14 15:26:56 -72.274737 0.123060 BFGS: 15 15:26:56 -72.276997 0.125320 BFGS: 16 15:26:56 -72.278480 0.115133 BFGS: 17 15:26:56 -72.279240 0.102051 BFGS: 18 15:26:56 -72.279801 0.090199 BFGS: 19 15:26:56 -72.280608 0.074337 BFGS: 20 15:26:56 -72.281754 0.082134 BFGS: 21 15:26:56 -72.283189 0.082701 BFGS: 22 15:26:56 -72.284630 0.059880 BFGS: 23 15:26:56 -72.285699 0.071736 BFGS: 24 15:26:56 -72.286240 0.070404 BFGS: 25 15:26:56 -72.286519 0.063828 BFGS: 26 15:26:56 -72.286789 0.055380 BFGS: 27 15:26:56 -72.287222 0.047809 BFGS: 28 15:26:56 -72.287961 0.068832 BFGS: 29 15:26:56 -72.288967 0.067045 BFGS: 30 15:26:56 -72.289843 0.053720 BFGS: 31 15:26:56 -72.290288 0.032417 BFGS: 32 15:26:56 -72.290478 0.029716 BFGS: 33 15:26:56 -72.290624 0.028790 BFGS: 34 15:26:56 -72.290769 0.029141 BFGS: 35 15:26:56 -72.290912 0.032027 BFGS: 36 15:26:56 -72.291099 0.035080 BFGS: 37 15:26:56 -72.291431 0.053552 BFGS: 38 15:26:56 -72.292050 0.077947 BFGS: 39 15:26:56 -72.292939 0.083377 BFGS: 40 15:26:56 -72.293682 0.053731 BFGS: 41 15:26:56 -72.293983 0.014513 BFGS: 42 15:26:56 -72.294026 0.005381 BFGS: 43 15:26:56 -72.294029 0.001909 BFGS: 44 15:26:56 -72.294029 0.000462 BFGS: 45 15:26:56 -72.294029 0.000111 BFGS: 46 15:26:56 -72.294029 0.000021 BFGS: 47 15:26:56 -72.294029 0.000007 BFGS: 48 15:26:56 -72.294029 0.000002 BFGS: 49 15:26:56 -72.294029 0.000000 BFGS: 50 15:26:56 -72.294029 0.000000 BFGS: 51 15:26:56 -72.294029 0.000000 BFGS: 52 15:26:56 -72.294029 0.000000 Minimization converged after 52 steps. Maximum force component: 4.746417613110675e-09 eV/Angstrom Maximum stress component: 6.871270220369507e-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 9.84990953e-34 8.69253977e-01] [5.65749372e-02 0.00000000e+00 1.30746023e-01] [4.43425063e-01 5.00000000e-01 8.69253977e-01] [5.56574937e-01 5.00000000e-01 1.30746023e-01] [4.42579828e-01 1.28048824e-33 6.54674039e-01] [5.57420172e-01 9.84990953e-34 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 1.96998191e-33 9.52142810e-01] [2.89485803e-01 5.00000000e-01 4.78571903e-02] [7.10514197e-01 5.00000000e-01 9.52142810e-01] [2.74234777e-01 7.87992762e-34 5.87042194e-01] [7.25765223e-01 1.87148281e-33 4.12957806e-01] [7.74234777e-01 5.00000000e-01 5.87042194e-01] [2.25765223e-01 5.00000000e-01 4.12957806e-01]] cellpar = Cell([[13.904024384862375, -1.0418641618980223e-17, -0.2843911493682112], [-3.119995222465584e-18, 3.910553571551433, -2.358530086224587e-18], [0.6266305642834261, -4.132304950511315e-18, 6.150082515561703]]) forces = [[-3.84569668e-10 2.24954601e-27 -3.29232135e-09] [ 3.84569668e-10 -2.24954601e-27 3.29232135e-09] [-3.84569668e-10 2.24954601e-27 -3.29232135e-09] [ 3.84569668e-10 -2.24954601e-27 3.29232135e-09] [-4.74641761e-09 3.77760751e-27 -2.74760827e-10] [ 4.74641761e-09 -3.77760751e-27 2.74760827e-10] [-4.74641761e-09 3.77760751e-27 -2.74760827e-10] [ 4.74641761e-09 -3.77760751e-27 2.74760827e-10] [-2.65923202e-09 2.75417592e-27 -1.22697377e-09] [ 2.65923202e-09 -2.75417592e-27 1.22697377e-09] [-2.65923202e-09 2.75417592e-27 -1.22697377e-09] [ 2.65923202e-09 -2.75417592e-27 1.22697377e-09] [-8.15997620e-10 7.20563380e-28 -1.66905833e-10] [ 8.15997620e-10 -7.20563380e-28 1.66905833e-10] [-8.15997620e-10 7.20563380e-28 -1.66905833e-10] [ 8.15997620e-10 -7.20563380e-28 1.66905833e-10]] stress = [ 5.97548183e-12 -1.47836889e-11 2.10498708e-12 1.05608876e-26 6.87127022e-11 -1.33019739e-26] energy per atom = -4.518376827722325 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0