element(s): ['Si'] AFLOW prototype label: A_cI82_217_acgh Parameter names: ['a', 'x2', 'x3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.484', '0.60872638', '0.067937819', '0.29127613', '0.022996208', '0.36892608', '0.23626523'] model name: Tersoff_LAMMPS_Tersoff_1989_SiGe__MO_350526375143_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.10872638 0.10872638 0.10872638] [0.06793782 0.06793782 0.29127613] [0.52299621 0.86892608 0.73626523]] spacegroup = 217 cell = [[12.484, 0, 0], [0, 12.484, 0], [0, 0, 12.484]] ========================================= Step Time Energy fmax BFGS: 0 16:31:17 -367.687822 0.462740 BFGS: 1 16:31:17 -367.804450 0.259416 BFGS: 2 16:31:18 -367.866505 0.153126 BFGS: 3 16:31:18 -367.872633 0.153200 BFGS: 4 16:31:18 -367.888575 0.151204 BFGS: 5 16:31:18 -367.891374 0.149056 BFGS: 6 16:31:18 -367.895852 0.143288 BFGS: 7 16:31:18 -367.900401 0.135562 BFGS: 8 16:31:19 -367.906897 0.122686 BFGS: 9 16:31:19 -367.913922 0.108232 BFGS: 10 16:31:19 -367.923770 0.103965 BFGS: 11 16:31:19 -367.935391 0.101207 BFGS: 12 16:31:19 -367.947286 0.092001 BFGS: 13 16:31:19 -367.958322 0.075878 BFGS: 14 16:31:20 -367.966447 0.055067 BFGS: 15 16:31:20 -367.968677 0.033824 BFGS: 16 16:31:20 -367.969229 0.018631 BFGS: 17 16:31:20 -367.969495 0.009799 BFGS: 18 16:31:20 -367.969618 0.008096 BFGS: 19 16:31:21 -367.969775 0.012121 BFGS: 20 16:31:21 -367.969930 0.017587 BFGS: 21 16:31:21 -367.970095 0.018000 BFGS: 22 16:31:21 -367.970209 0.012170 BFGS: 23 16:31:22 -367.970259 0.004832 BFGS: 24 16:31:22 -367.970273 0.001674 BFGS: 25 16:31:22 -367.970276 0.000712 BFGS: 26 16:31:22 -367.970276 0.000185 BFGS: 27 16:31:23 -367.970276 0.000033 BFGS: 28 16:31:23 -367.970276 0.000006 BFGS: 29 16:31:23 -367.970276 0.000001 BFGS: 30 16:31:24 -367.970276 0.000000 BFGS: 31 16:31:24 -367.970276 0.000000 Minimization converged after 31 steps. Maximum force component: 6.849056652951461e-09 eV/Angstrom Maximum stress component: 1.2894028326203762e-10 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.01157720e-37 1.65181346e-49 1.65181346e-49] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.08248188e-01 1.08248188e-01 1.08248188e-01] [8.91751812e-01 8.91751812e-01 1.08248188e-01] [8.91751812e-01 1.08248188e-01 8.91751812e-01] [1.08248188e-01 8.91751812e-01 8.91751812e-01] [6.08248188e-01 6.08248188e-01 6.08248188e-01] [3.91751812e-01 3.91751812e-01 6.08248188e-01] [3.91751812e-01 6.08248188e-01 3.91751812e-01] [6.08248188e-01 3.91751812e-01 3.91751812e-01] [6.75155933e-02 6.75155933e-02 2.90583549e-01] [9.32484407e-01 9.32484407e-01 2.90583549e-01] [9.32484407e-01 6.75155933e-02 7.09416451e-01] [6.75155933e-02 9.32484407e-01 7.09416451e-01] [2.90583549e-01 6.75155933e-02 6.75155933e-02] [2.90583549e-01 9.32484407e-01 9.32484407e-01] [7.09416451e-01 9.32484407e-01 6.75155933e-02] [7.09416451e-01 6.75155933e-02 9.32484407e-01] [6.75155933e-02 2.90583549e-01 6.75155933e-02] [9.32484407e-01 2.90583549e-01 9.32484407e-01] [6.75155933e-02 7.09416451e-01 9.32484407e-01] [9.32484407e-01 7.09416451e-01 6.75155933e-02] [5.67515593e-01 5.67515593e-01 7.90583549e-01] [4.32484407e-01 4.32484407e-01 7.90583549e-01] [4.32484407e-01 5.67515593e-01 2.09416451e-01] [5.67515593e-01 4.32484407e-01 2.09416451e-01] [7.90583549e-01 5.67515593e-01 5.67515593e-01] [7.90583549e-01 4.32484407e-01 4.32484407e-01] [2.09416451e-01 4.32484407e-01 5.67515593e-01] [2.09416451e-01 5.67515593e-01 4.32484407e-01] [5.67515593e-01 7.90583549e-01 5.67515593e-01] [4.32484407e-01 7.90583549e-01 4.32484407e-01] [5.67515593e-01 2.09416451e-01 4.32484407e-01] [4.32484407e-01 2.09416451e-01 5.67515593e-01] [5.22952000e-01 8.67499075e-01 7.35686783e-01] [4.77048000e-01 1.32500925e-01 7.35686783e-01] [4.77048000e-01 8.67499075e-01 2.64313217e-01] [5.22952000e-01 1.32500925e-01 2.64313217e-01] [7.35686783e-01 5.22952000e-01 8.67499075e-01] [7.35686783e-01 4.77048000e-01 1.32500925e-01] [2.64313217e-01 4.77048000e-01 8.67499075e-01] [2.64313217e-01 5.22952000e-01 1.32500925e-01] [8.67499075e-01 7.35686783e-01 5.22952000e-01] [1.32500925e-01 7.35686783e-01 4.77048000e-01] [8.67499075e-01 2.64313217e-01 4.77048000e-01] [1.32500925e-01 2.64313217e-01 5.22952000e-01] [8.67499075e-01 5.22952000e-01 7.35686783e-01] [1.32500925e-01 4.77048000e-01 7.35686783e-01] [8.67499075e-01 4.77048000e-01 2.64313217e-01] [1.32500925e-01 5.22952000e-01 2.64313217e-01] [5.22952000e-01 7.35686783e-01 8.67499075e-01] [4.77048000e-01 7.35686783e-01 1.32500925e-01] [4.77048000e-01 2.64313217e-01 8.67499075e-01] [5.22952000e-01 2.64313217e-01 1.32500925e-01] [7.35686783e-01 8.67499075e-01 5.22952000e-01] [7.35686783e-01 1.32500925e-01 4.77048000e-01] [2.64313217e-01 8.67499075e-01 4.77048000e-01] [2.64313217e-01 1.32500925e-01 5.22952000e-01] [2.29520003e-02 3.67499075e-01 2.35686783e-01] [9.77048000e-01 6.32500925e-01 2.35686783e-01] [9.77048000e-01 3.67499075e-01 7.64313217e-01] [2.29520003e-02 6.32500925e-01 7.64313217e-01] [2.35686783e-01 2.29520003e-02 3.67499075e-01] [2.35686783e-01 9.77048000e-01 6.32500925e-01] [7.64313217e-01 9.77048000e-01 3.67499075e-01] [7.64313217e-01 2.29520003e-02 6.32500925e-01] [3.67499075e-01 2.35686783e-01 2.29520003e-02] [6.32500925e-01 2.35686783e-01 9.77048000e-01] [3.67499075e-01 7.64313217e-01 9.77048000e-01] [6.32500925e-01 7.64313217e-01 2.29520003e-02] [3.67499075e-01 2.29520003e-02 2.35686783e-01] [6.32500925e-01 9.77048000e-01 2.35686783e-01] [3.67499075e-01 9.77048000e-01 7.64313217e-01] [6.32500925e-01 2.29520003e-02 7.64313217e-01] [2.29520003e-02 2.35686783e-01 3.67499075e-01] [9.77048000e-01 2.35686783e-01 6.32500925e-01] [9.77048000e-01 7.64313217e-01 3.67499075e-01] [2.29520003e-02 7.64313217e-01 6.32500925e-01] [2.35686783e-01 3.67499075e-01 2.29520003e-02] [2.35686783e-01 6.32500925e-01 9.77048000e-01] [7.64313217e-01 3.67499075e-01 9.77048000e-01] [7.64313217e-01 6.32500925e-01 2.29520003e-02]] cellpar = Cell([[12.426846879729949, -3.701629991536514e-32, -3.23626417918641e-32], [2.3418877701953713e-32, 12.426846879729949, 4.9631699588609445e-18], [-3.757337263699354e-32, 4.9631699588610955e-18, 12.426846879729949]]) forces = [[ 3.06345427e-31 3.06345427e-31 1.02115142e-31] [ 2.04230285e-31 2.04230285e-31 -3.06345427e-31] [ 2.98035454e-09 2.98035454e-09 2.98035454e-09] [-2.98035454e-09 -2.98035454e-09 2.98035454e-09] [-2.98035454e-09 2.98035454e-09 -2.98035454e-09] [ 2.98035454e-09 -2.98035454e-09 -2.98035454e-09] [ 2.98035454e-09 2.98035454e-09 2.98035454e-09] [-2.98035454e-09 -2.98035454e-09 2.98035454e-09] [-2.98035454e-09 2.98035454e-09 -2.98035454e-09] [ 2.98035454e-09 -2.98035454e-09 -2.98035454e-09] [-6.84905665e-09 -6.84905665e-09 1.13849565e-09] [ 6.84905665e-09 6.84905665e-09 1.13849565e-09] [ 6.84905665e-09 -6.84905665e-09 -1.13849565e-09] [-6.84905665e-09 6.84905665e-09 -1.13849565e-09] [ 1.13849565e-09 -6.84905665e-09 -6.84905665e-09] [ 1.13849565e-09 6.84905665e-09 6.84905665e-09] [-1.13849565e-09 6.84905665e-09 -6.84905665e-09] [-1.13849565e-09 -6.84905665e-09 6.84905665e-09] [-6.84905665e-09 1.13849565e-09 -6.84905665e-09] [ 6.84905665e-09 1.13849565e-09 6.84905665e-09] [-6.84905665e-09 -1.13849565e-09 6.84905665e-09] [ 6.84905665e-09 -1.13849565e-09 -6.84905665e-09] [-6.84905665e-09 -6.84905665e-09 1.13849565e-09] [ 6.84905665e-09 6.84905665e-09 1.13849565e-09] [ 6.84905665e-09 -6.84905665e-09 -1.13849565e-09] [-6.84905665e-09 6.84905665e-09 -1.13849565e-09] [ 1.13849565e-09 -6.84905665e-09 -6.84905665e-09] [ 1.13849565e-09 6.84905665e-09 6.84905665e-09] [-1.13849565e-09 6.84905665e-09 -6.84905665e-09] [-1.13849565e-09 -6.84905665e-09 6.84905665e-09] [-6.84905665e-09 1.13849565e-09 -6.84905665e-09] [ 6.84905665e-09 1.13849565e-09 6.84905665e-09] [-6.84905665e-09 -1.13849565e-09 6.84905665e-09] [ 6.84905665e-09 -1.13849565e-09 -6.84905665e-09] [-3.00625192e-09 -5.50879019e-09 5.84004227e-09] [ 3.00625192e-09 5.50879019e-09 5.84004227e-09] [ 3.00625192e-09 -5.50879019e-09 -5.84004227e-09] [-3.00625192e-09 5.50879019e-09 -5.84004227e-09] [ 5.84004227e-09 -3.00625192e-09 -5.50879019e-09] [ 5.84004227e-09 3.00625192e-09 5.50879019e-09] [-5.84004227e-09 3.00625192e-09 -5.50879019e-09] [-5.84004227e-09 -3.00625192e-09 5.50879019e-09] [-5.50879019e-09 5.84004227e-09 -3.00625192e-09] [ 5.50879019e-09 5.84004227e-09 3.00625192e-09] [-5.50879019e-09 -5.84004227e-09 3.00625192e-09] [ 5.50879019e-09 -5.84004227e-09 -3.00625192e-09] [-5.50879019e-09 -3.00625192e-09 5.84004227e-09] [ 5.50879019e-09 3.00625192e-09 5.84004227e-09] [-5.50879019e-09 3.00625192e-09 -5.84004227e-09] [ 5.50879019e-09 -3.00625192e-09 -5.84004227e-09] [-3.00625192e-09 5.84004227e-09 -5.50879019e-09] [ 3.00625192e-09 5.84004227e-09 5.50879019e-09] [ 3.00625192e-09 -5.84004227e-09 -5.50879019e-09] [-3.00625192e-09 -5.84004227e-09 5.50879019e-09] [ 5.84004227e-09 -5.50879019e-09 -3.00625192e-09] [ 5.84004227e-09 5.50879019e-09 3.00625192e-09] [-5.84004227e-09 -5.50879019e-09 3.00625192e-09] [-5.84004227e-09 5.50879019e-09 -3.00625192e-09] [-3.00625192e-09 -5.50879019e-09 5.84004227e-09] [ 3.00625192e-09 5.50879019e-09 5.84004227e-09] [ 3.00625192e-09 -5.50879019e-09 -5.84004227e-09] [-3.00625192e-09 5.50879019e-09 -5.84004227e-09] [ 5.84004227e-09 -3.00625192e-09 -5.50879019e-09] [ 5.84004227e-09 3.00625192e-09 5.50879019e-09] [-5.84004227e-09 3.00625192e-09 -5.50879019e-09] [-5.84004227e-09 -3.00625192e-09 5.50879019e-09] [-5.50879019e-09 5.84004227e-09 -3.00625192e-09] [ 5.50879019e-09 5.84004227e-09 3.00625192e-09] [-5.50879019e-09 -5.84004227e-09 3.00625192e-09] [ 5.50879019e-09 -5.84004227e-09 -3.00625192e-09] [-5.50879019e-09 -3.00625192e-09 5.84004227e-09] [ 5.50879019e-09 3.00625192e-09 5.84004227e-09] [-5.50879019e-09 3.00625192e-09 -5.84004227e-09] [ 5.50879019e-09 -3.00625192e-09 -5.84004227e-09] [-3.00625192e-09 5.84004227e-09 -5.50879019e-09] [ 3.00625192e-09 5.84004227e-09 5.50879019e-09] [ 3.00625192e-09 -5.84004227e-09 -5.50879019e-09] [-3.00625192e-09 -5.84004227e-09 5.50879019e-09] [ 5.84004227e-09 -5.50879019e-09 -3.00625192e-09] [ 5.84004227e-09 5.50879019e-09 3.00625192e-09] [-5.84004227e-09 -5.50879019e-09 3.00625192e-09] [-5.84004227e-09 5.50879019e-09 -3.00625192e-09]] stress = [-1.28940283e-10 -1.28940283e-10 -1.28940283e-10 -7.69772690e-27 1.44735581e-58 4.26575433e-59] energy per atom = -4.487442390319861 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0