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 14:47:06 -318.067334 0.304934 BFGS: 1 14:47:06 -318.095696 0.299798 BFGS: 2 14:47:06 -318.184311 0.261919 BFGS: 3 14:47:06 -318.190263 0.258056 BFGS: 4 14:47:06 -318.216776 0.235457 BFGS: 5 14:47:06 -318.227232 0.226538 BFGS: 6 14:47:06 -318.251689 0.205139 BFGS: 7 14:47:06 -318.273513 0.183196 BFGS: 8 14:47:06 -318.293448 0.160535 BFGS: 9 14:47:06 -318.311991 0.161568 BFGS: 10 14:47:06 -318.329654 0.174369 BFGS: 11 14:47:07 -318.346771 0.170296 BFGS: 12 14:47:07 -318.363293 0.149149 BFGS: 13 14:47:07 -318.378654 0.109598 BFGS: 14 14:47:07 -318.391279 0.087605 BFGS: 15 14:47:07 -318.396039 0.073780 BFGS: 16 14:47:07 -318.397992 0.042592 BFGS: 17 14:47:07 -318.398471 0.017426 BFGS: 18 14:47:07 -318.398560 0.010844 BFGS: 19 14:47:07 -318.398606 0.005446 BFGS: 20 14:47:07 -318.398631 0.005814 BFGS: 21 14:47:07 -318.398644 0.003117 BFGS: 22 14:47:07 -318.398648 0.001034 BFGS: 23 14:47:07 -318.398649 0.000684 BFGS: 24 14:47:07 -318.398649 0.000590 BFGS: 25 14:47:07 -318.398649 0.000568 BFGS: 26 14:47:07 -318.398649 0.000556 BFGS: 27 14:47:07 -318.398649 0.000552 BFGS: 28 14:47:07 -318.398649 0.000552 BFGS: 29 14:47:07 -318.398649 0.000544 BFGS: 30 14:47:07 -318.398649 0.000518 BFGS: 31 14:47:07 -318.398650 0.000465 BFGS: 32 14:47:07 -318.398650 0.000530 BFGS: 33 14:47:07 -318.398650 0.000698 BFGS: 34 14:47:07 -318.398650 0.000557 BFGS: 35 14:47:07 -318.398650 0.000199 BFGS: 36 14:47:07 -318.398650 0.000066 BFGS: 37 14:47:08 -318.398650 0.000047 BFGS: 38 14:47:08 -318.398650 0.000023 BFGS: 39 14:47:08 -318.398650 0.000004 BFGS: 40 14:47:08 -318.398650 0.000002 BFGS: 41 14:47:08 -318.398650 0.000001 BFGS: 42 14:47:08 -318.398650 0.000001 BFGS: 43 14:47:08 -318.398650 0.000000 BFGS: 44 14:47:08 -318.398650 0.000000 BFGS: 45 14:47:08 -318.398650 0.000000 BFGS: 46 14:47:08 -318.398650 0.000000 BFGS: 47 14:47:08 -318.398650 0.000000 BFGS: 48 14:47:08 -318.398650 0.000000 Minimization converged after 48 steps. Maximum force component: 6.718576583963911e-09 eV/Angstrom Maximum stress component: 6.303336711253716e-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 1.89603266e-35 3.17733913e-01] [0.00000000e+00 3.09021901e-37 8.17733913e-01] [2.31249064e-35 2.15577045e-35 6.82266087e-01] [4.88410192e-35 2.72725879e-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([[10.32995620230502, 6.787204899214905e-18, -1.0646904114899844e-37], [-5.16497810115251, 8.946004491176767, 1.9620909214128824e-37], [4.5426816738287225e-37, 3.561421405083893e-36, 16.89882956466655]]) forces = [[-1.27326541e-31 5.14584088e-31 6.71857658e-09] [ 6.79074883e-31 1.41638344e-45 6.71857658e-09] [ 6.79074883e-31 -1.17619220e-30 -6.71857658e-09] [-5.94190523e-31 1.47024025e-31 -6.71857658e-09] [ 3.60758532e-31 -2.57292044e-31 1.24796179e-09] [ 5.09306163e-31 -5.88096100e-31 1.24796179e-09] [ 5.51748343e-31 1.47024025e-31 -1.24796179e-09] [-2.12210901e-31 7.35120125e-32 -1.24796179e-09] [ 1.15659008e-26 2.50225071e-09 -5.55451083e-31] [-2.16701268e-09 -1.25112535e-09 5.55451083e-31] [ 2.16701268e-09 -1.25112535e-09 -4.23304378e-47] [-1.15659008e-26 -2.50225071e-09 -3.99908388e-47] [ 2.16701268e-09 1.25112535e-09 -2.33959907e-48] [-2.16701268e-09 1.25112535e-09 4.23304378e-47] [ 5.79709746e-26 3.62263640e-10 -6.94313854e-32] [-3.13729515e-10 -1.81131820e-10 6.94313854e-32] [ 3.13729515e-10 -1.81131820e-10 -6.12839411e-48] [ 8.78480274e-27 -3.62263640e-10 -5.78967838e-48] [ 3.13729515e-10 1.81131820e-10 3.47156927e-32] [-3.13729515e-10 1.81131820e-10 6.94313854e-32] [ 1.25286811e-25 1.21418785e-09 -2.19682317e-09] [-1.05151752e-09 -6.07093924e-10 -2.19682317e-09] [ 1.05151752e-09 -6.07093924e-10 -2.19682317e-09] [-1.25286811e-25 -1.21418785e-09 -2.19682317e-09] [ 1.05151752e-09 6.07093924e-10 -2.19682317e-09] [-1.05151752e-09 6.07093924e-10 -2.19682317e-09] [ 1.05151752e-09 6.07093924e-10 2.19682317e-09] [-1.25286811e-25 -1.21418785e-09 2.19682317e-09] [-1.05151752e-09 6.07093924e-10 2.19682317e-09] [-1.05151752e-09 -6.07093924e-10 2.19682317e-09] [ 1.25286811e-25 1.21418785e-09 2.19682317e-09] [ 1.05151752e-09 -6.07093924e-10 2.19682317e-09] [ 4.24204358e-26 8.91775520e-10 3.75708505e-10] [-7.72300255e-10 -4.45887760e-10 3.75708505e-10] [ 7.72300255e-10 -4.45887760e-10 3.75708505e-10] [ 2.43353415e-26 -8.91775520e-10 3.75708505e-10] [ 7.72300255e-10 4.45887760e-10 3.75708505e-10] [-7.72300255e-10 4.45887760e-10 3.75708505e-10] [ 7.72300255e-10 4.45887760e-10 -3.75708505e-10] [ 2.43353415e-26 -8.91775520e-10 -3.75708505e-10] [-7.72300255e-10 4.45887760e-10 -3.75708505e-10] [-7.72300255e-10 -4.45887760e-10 -3.75708505e-10] [-2.43353415e-26 8.91775520e-10 -3.75708505e-10] [ 7.72300255e-10 -4.45887760e-10 -3.75708505e-10] [-4.53446864e-10 -2.10046136e-09 1.92220407e-09] [ 2.04577633e-09 6.57534178e-10 1.92220407e-09] [-1.59232947e-09 1.44292719e-09 1.92220407e-09] [ 4.53446864e-10 2.10046136e-09 1.92220407e-09] [-2.04577633e-09 -6.57534178e-10 1.92220407e-09] [ 1.59232947e-09 -1.44292719e-09 1.92220407e-09] [-1.59232947e-09 -1.44292719e-09 -1.92220407e-09] [-4.53446864e-10 2.10046136e-09 -1.92220407e-09] [ 2.04577633e-09 -6.57534178e-10 -1.92220407e-09] [ 1.59232947e-09 1.44292719e-09 -1.92220407e-09] [ 4.53446864e-10 -2.10046136e-09 -1.92220407e-09] [-2.04577633e-09 6.57534178e-10 -1.92220407e-09] [ 4.53446864e-10 2.10046136e-09 -1.92220407e-09] [-2.04577633e-09 -6.57534178e-10 -1.92220407e-09] [ 1.59232947e-09 -1.44292719e-09 -1.92220407e-09] [-4.53446864e-10 -2.10046136e-09 -1.92220407e-09] [ 2.04577633e-09 6.57534178e-10 -1.92220407e-09] [-1.59232947e-09 1.44292719e-09 -1.92220407e-09] [ 1.59232947e-09 1.44292719e-09 1.92220407e-09] [ 4.53446864e-10 -2.10046136e-09 1.92220407e-09] [-2.04577633e-09 6.57534178e-10 1.92220407e-09] [-1.59232947e-09 -1.44292719e-09 1.92220407e-09] [-4.53446864e-10 2.10046136e-09 1.92220407e-09] [ 2.04577633e-09 -6.57534178e-10 1.92220407e-09]] stress = [ 3.40350640e-12 3.40350640e-12 -6.30333671e-11 -2.06550885e-33 -1.88292961e-34 -6.29692029e-28] energy per atom = -4.682333092932782 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0