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 18:18:14 -367.687822 0.4627 BFGS: 1 18:18:14 -367.804450 0.2594 BFGS: 2 18:18:15 -367.866505 0.1531 BFGS: 3 18:18:15 -367.872633 0.1532 BFGS: 4 18:18:15 -367.888575 0.1512 BFGS: 5 18:18:16 -367.891374 0.1491 BFGS: 6 18:18:16 -367.895852 0.1433 BFGS: 7 18:18:16 -367.900401 0.1356 BFGS: 8 18:18:16 -367.906897 0.1227 BFGS: 9 18:18:16 -367.913922 0.1082 BFGS: 10 18:18:16 -367.923770 0.1040 BFGS: 11 18:18:16 -367.935391 0.1012 BFGS: 12 18:18:17 -367.947286 0.0920 BFGS: 13 18:18:17 -367.958322 0.0759 BFGS: 14 18:18:17 -367.966447 0.0551 BFGS: 15 18:18:17 -367.968677 0.0338 BFGS: 16 18:18:17 -367.969229 0.0186 BFGS: 17 18:18:18 -367.969495 0.0098 BFGS: 18 18:18:18 -367.969618 0.0081 BFGS: 19 18:18:18 -367.969775 0.0121 BFGS: 20 18:18:18 -367.969930 0.0176 BFGS: 21 18:18:19 -367.970095 0.0180 BFGS: 22 18:18:19 -367.970209 0.0122 BFGS: 23 18:18:19 -367.970259 0.0048 BFGS: 24 18:18:19 -367.970273 0.0017 BFGS: 25 18:18:19 -367.970276 0.0007 BFGS: 26 18:18:19 -367.970276 0.0002 BFGS: 27 18:18:20 -367.970276 0.0000 BFGS: 28 18:18:20 -367.970276 0.0000 BFGS: 29 18:18:20 -367.970276 0.0000 BFGS: 30 18:18:20 -367.970276 0.0000 BFGS: 31 18:18:20 -367.970276 0.0000 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