element(s): ['Si'] AFLOW prototype label: A_hP68_194_ef2h2kl Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'x4', 'x5', 'z5', 'x6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.4152', '1.6357247', '0.31830311', '0.81966704', '0.46519346', '0.20236843', '0.54218647', '0.36473096', '0.87644393', '0.86132444', '0.33059886', '0.28059813', '0.064561489'] model name: ThreeBodyBondOrder_KDS_KhorDasSarma_1988_Si__MO_722489435928_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.31830311] [0.33333333 0.66666667 0.31966704] [0.53480654 0.06961308 0.25 ] [0.79763157 0.59526314 0.25 ] [0.54218647 0.08437294 0.63526904] [0.87644393 0.75288786 0.13867556] [0.28059813 0.94999927 0.06456149]] spacegroup = 194 cell = [[10.4152, 0, 0], [-5.2076, 9.0198277854957, 0], [0, 0, 17.0364]] ========================================= Step Time Energy fmax BFGS: 0 15:39:25 -318.067334 0.3049 BFGS: 1 15:39:25 -318.095696 0.2998 BFGS: 2 15:39:25 -318.184311 0.2619 BFGS: 3 15:39:25 -318.190263 0.2581 BFGS: 4 15:39:26 -318.216776 0.2355 BFGS: 5 15:39:26 -318.227232 0.2265 BFGS: 6 15:39:26 -318.251689 0.2051 BFGS: 7 15:39:27 -318.273513 0.1832 BFGS: 8 15:39:27 -318.293448 0.1605 BFGS: 9 15:39:27 -318.311991 0.1616 BFGS: 10 15:39:27 -318.329654 0.1744 BFGS: 11 15:39:28 -318.346771 0.1703 BFGS: 12 15:39:28 -318.363293 0.1491 BFGS: 13 15:39:28 -318.378654 0.1096 BFGS: 14 15:39:28 -318.391279 0.0876 BFGS: 15 15:39:29 -318.396039 0.0738 BFGS: 16 15:39:29 -318.397992 0.0426 BFGS: 17 15:39:29 -318.398471 0.0174 BFGS: 18 15:39:29 -318.398560 0.0108 BFGS: 19 15:39:29 -318.398606 0.0054 BFGS: 20 15:39:30 -318.398631 0.0058 BFGS: 21 15:39:30 -318.398644 0.0031 BFGS: 22 15:39:31 -318.398648 0.0010 BFGS: 23 15:39:31 -318.398649 0.0007 BFGS: 24 15:39:31 -318.398649 0.0006 BFGS: 25 15:39:32 -318.398649 0.0006 BFGS: 26 15:39:32 -318.398649 0.0006 BFGS: 27 15:39:32 -318.398649 0.0006 BFGS: 28 15:39:33 -318.398649 0.0006 BFGS: 29 15:39:33 -318.398649 0.0005 BFGS: 30 15:39:33 -318.398649 0.0005 BFGS: 31 15:39:33 -318.398650 0.0005 BFGS: 32 15:39:33 -318.398650 0.0005 BFGS: 33 15:39:33 -318.398650 0.0007 BFGS: 34 15:39:33 -318.398650 0.0006 BFGS: 35 15:39:34 -318.398650 0.0002 BFGS: 36 15:39:34 -318.398650 0.0001 BFGS: 37 15:39:34 -318.398650 0.0000 BFGS: 38 15:39:34 -318.398650 0.0000 BFGS: 39 15:39:34 -318.398650 0.0000 BFGS: 40 15:39:34 -318.398650 0.0000 BFGS: 41 15:39:35 -318.398650 0.0000 BFGS: 42 15:39:35 -318.398650 0.0000 BFGS: 43 15:39:35 -318.398650 0.0000 BFGS: 44 15:39:35 -318.398650 0.0000 BFGS: 45 15:39:35 -318.398650 0.0000 BFGS: 46 15:39:35 -318.398650 0.0000 BFGS: 47 15:39:35 -318.398650 0.0000 BFGS: 48 15:39:36 -318.398650 0.0000 Minimization converged after 48 steps. Maximum force component: 6.718545199346783e-09 eV/Angstrom Maximum stress component: 6.303346948626175e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 3.17733913e-01] [0.00000000e+00 0.00000000e+00 8.17733913e-01] [5.15115487e-35 0.00000000e+00 6.82266087e-01] [0.00000000e+00 3.06346474e-35 1.82266087e-01] [3.33333333e-01 6.66666667e-01 3.19577604e-01] [6.66666667e-01 3.33333333e-01 8.19577604e-01] [6.66666667e-01 3.33333333e-01 6.80422396e-01] [3.33333333e-01 6.66666667e-01 1.80422396e-01] [5.34178169e-01 6.83563385e-02 2.50000000e-01] [9.31643662e-01 4.65821831e-01 2.50000000e-01] [5.34178169e-01 4.65821831e-01 2.50000000e-01] [4.65821831e-01 9.31643662e-01 7.50000000e-01] [6.83563385e-02 5.34178169e-01 7.50000000e-01] [4.65821831e-01 5.34178169e-01 7.50000000e-01] [7.97958046e-01 5.95916093e-01 2.50000000e-01] [4.04083907e-01 2.02041954e-01 2.50000000e-01] [7.97958046e-01 2.02041954e-01 2.50000000e-01] [2.02041954e-01 4.04083907e-01 7.50000000e-01] [5.95916093e-01 7.97958046e-01 7.50000000e-01] [2.02041954e-01 7.97958046e-01 7.50000000e-01] [5.42467119e-01 8.49342380e-02 6.34991734e-01] [9.15065762e-01 4.57532881e-01 6.34991734e-01] [5.42467119e-01 4.57532881e-01 6.34991734e-01] [4.57532881e-01 9.15065762e-01 1.34991734e-01] [8.49342380e-02 5.42467119e-01 1.34991734e-01] [4.57532881e-01 5.42467119e-01 1.34991734e-01] [8.49342380e-02 5.42467119e-01 3.65008266e-01] [4.57532881e-01 9.15065762e-01 3.65008266e-01] [4.57532881e-01 5.42467119e-01 3.65008266e-01] [9.15065762e-01 4.57532881e-01 8.65008266e-01] [5.42467119e-01 8.49342380e-02 8.65008266e-01] [5.42467119e-01 4.57532881e-01 8.65008266e-01] [8.77110197e-01 7.54220395e-01 1.39442420e-01] [2.45779605e-01 1.22889803e-01 1.39442420e-01] [8.77110197e-01 1.22889803e-01 1.39442420e-01] [1.22889803e-01 2.45779605e-01 6.39442420e-01] [7.54220395e-01 8.77110197e-01 6.39442420e-01] [1.22889803e-01 8.77110197e-01 6.39442420e-01] [7.54220395e-01 8.77110197e-01 8.60557580e-01] [1.22889803e-01 2.45779605e-01 8.60557580e-01] [1.22889803e-01 8.77110197e-01 8.60557580e-01] [2.45779605e-01 1.22889803e-01 3.60557580e-01] [8.77110197e-01 7.54220395e-01 3.60557580e-01] [8.77110197e-01 1.22889803e-01 3.60557580e-01] [2.79553525e-01 9.50793269e-01 6.49848554e-02] [4.92067314e-02 3.28760257e-01 6.49848554e-02] [6.71239743e-01 7.20446475e-01 6.49848554e-02] [7.20446475e-01 4.92067314e-02 5.64984855e-01] [9.50793269e-01 6.71239743e-01 5.64984855e-01] [3.28760257e-01 2.79553525e-01 5.64984855e-01] [9.50793269e-01 2.79553525e-01 9.35015145e-01] [3.28760257e-01 4.92067314e-02 9.35015145e-01] [7.20446475e-01 6.71239743e-01 9.35015145e-01] [4.92067314e-02 7.20446475e-01 4.35015145e-01] [6.71239743e-01 9.50793269e-01 4.35015145e-01] [2.79553525e-01 3.28760257e-01 4.35015145e-01] [7.20446475e-01 4.92067314e-02 9.35015145e-01] [9.50793269e-01 6.71239743e-01 9.35015145e-01] [3.28760257e-01 2.79553525e-01 9.35015145e-01] [2.79553525e-01 9.50793269e-01 4.35015145e-01] [4.92067314e-02 3.28760257e-01 4.35015145e-01] [6.71239743e-01 7.20446475e-01 4.35015145e-01] [4.92067314e-02 7.20446475e-01 6.49848554e-02] [6.71239743e-01 9.50793269e-01 6.49848554e-02] [2.79553525e-01 3.28760257e-01 6.49848554e-02] [9.50793269e-01 2.79553525e-01 5.64984855e-01] [3.28760257e-01 4.92067314e-02 5.64984855e-01] [7.20446475e-01 6.71239743e-01 5.64984855e-01]] cellpar = Cell([[10.329956202305013, 7.067376531177641e-18, 1.973578216803721e-37], [-5.164978101152506, 8.946004491176769, 4.228299481071791e-37], [-1.4352699101421843e-36, -1.5823772818959367e-36, 16.89882956466655]]) forces = [[-2.20699337e-30 1.47024025e-30 6.71854520e-09] [ 1.95234029e-30 -1.02916818e-30 6.71854520e-09] [ 1.61280285e-30 -1.61726428e-30 -6.71854520e-09] [-1.52791849e-30 1.47024025e-30 -6.71854520e-09] [ 5.94190523e-31 1.47024025e-31 1.24795536e-09] [ 4.24421802e-32 2.20536038e-31 1.24795536e-09] [ 1.06105451e-31 -1.83780031e-31 -1.24795536e-09] [ 2.12210901e-32 -1.83780031e-31 -1.24795536e-09] [-2.38472597e-26 2.50225500e-09 1.45869382e-46] [-2.16701639e-09 -1.25112750e-09 -1.14336380e-46] [ 2.16701639e-09 -1.25112750e-09 -3.15330020e-47] [ 2.30642413e-25 -2.50225500e-09 -5.55451083e-31] [ 2.16701639e-09 1.25112750e-09 5.55451083e-31] [-2.16701639e-09 1.25112750e-09 3.15330020e-47] [ 9.78972418e-26 3.62255424e-10 -2.77725541e-31] [-3.13722400e-10 -1.81127712e-10 2.77725541e-31] [ 3.13722400e-10 -1.81127712e-10 -4.56508270e-48] [-6.45193531e-26 -3.62255424e-10 4.16588312e-31] [ 3.13722400e-10 1.81127712e-10 -2.77725541e-31] [-3.13722400e-10 1.81127712e-10 6.94313854e-31] [ 1.62830468e-25 1.21418837e-09 -2.19682579e-09] [-1.05151797e-09 -6.07094183e-10 -2.19682579e-09] [ 1.05151797e-09 -6.07094183e-10 -2.19682579e-09] [-1.62830468e-25 -1.21418837e-09 -2.19682579e-09] [ 1.05151797e-09 6.07094183e-10 -2.19682579e-09] [-1.05151797e-09 6.07094183e-10 -2.19682579e-09] [ 1.05151797e-09 6.07094183e-10 2.19682579e-09] [-2.66228045e-25 -1.21418837e-09 2.19682579e-09] [-1.05151797e-09 6.07094183e-10 2.19682579e-09] [-1.05151797e-09 -6.07094183e-10 2.19682579e-09] [ 1.62830468e-25 1.21418837e-09 2.19682579e-09] [ 1.05151797e-09 -6.07094183e-10 2.19682579e-09] [-2.32767676e-25 8.91766443e-10 3.75694836e-10] [-7.72292394e-10 -4.45883221e-10 3.75694836e-10] [ 7.72292394e-10 -4.45883221e-10 3.75694836e-10] [ 1.66011899e-25 -8.91766443e-10 3.75694836e-10] [ 7.72292394e-10 4.45883221e-10 3.75694836e-10] [-7.72292394e-10 4.45883221e-10 3.75694836e-10] [ 7.72292394e-10 4.45883221e-10 -3.75694836e-10] [ 9.27283007e-26 -8.91766443e-10 -3.75694836e-10] [-7.72292394e-10 4.45883221e-10 -3.75694836e-10] [-7.72292394e-10 -4.45883221e-10 -3.75694836e-10] [-1.66011899e-25 8.91766443e-10 -3.75694836e-10] [ 7.72292394e-10 -4.45883221e-10 -3.75694836e-10] [-4.53445384e-10 -2.10046304e-09 1.92220341e-09] [ 2.04577705e-09 6.57536300e-10 1.92220341e-09] [-1.59233166e-09 1.44292674e-09 1.92220341e-09] [ 4.53445384e-10 2.10046304e-09 1.92220341e-09] [-2.04577705e-09 -6.57536300e-10 1.92220341e-09] [ 1.59233166e-09 -1.44292674e-09 1.92220341e-09] [-1.59233166e-09 -1.44292674e-09 -1.92220341e-09] [-4.53445384e-10 2.10046304e-09 -1.92220341e-09] [ 2.04577705e-09 -6.57536300e-10 -1.92220341e-09] [ 1.59233166e-09 1.44292674e-09 -1.92220341e-09] [ 4.53445384e-10 -2.10046304e-09 -1.92220341e-09] [-2.04577705e-09 6.57536300e-10 -1.92220341e-09] [ 4.53445384e-10 2.10046304e-09 -1.92220341e-09] [-2.04577705e-09 -6.57536300e-10 -1.92220341e-09] [ 1.59233166e-09 -1.44292674e-09 -1.92220341e-09] [-4.53445384e-10 -2.10046304e-09 -1.92220341e-09] [ 2.04577705e-09 6.57536300e-10 -1.92220341e-09] [-1.59233166e-09 1.44292674e-09 -1.92220341e-09] [ 1.59233166e-09 1.44292674e-09 1.92220341e-09] [ 4.53445384e-10 -2.10046304e-09 1.92220341e-09] [-2.04577705e-09 6.57536300e-10 1.92220341e-09] [-1.59233166e-09 -1.44292674e-09 1.92220341e-09] [-4.53445384e-10 2.10046304e-09 1.92220341e-09] [ 2.04577705e-09 -6.57536300e-10 1.92220341e-09]] stress = [ 3.40311524e-12 3.40311524e-12 -6.30334695e-11 -8.02616102e-47 -2.76934094e-47 -3.01900938e-29] energy per atom = -4.682333092932784 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0