element(s): ['Si'] AFLOW prototype label: A_cF136_227_aeg Parameter names: ['a', 'x2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.7362', '0.76473335', '0.31636148', '0.12789779'] model name: Sim_LAMMPS_ModifiedTersoff_KumagaiIzumiHara_2007_Si__SM_773333226968_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.88973335 0.88973335 0.88973335] [0.44136148 0.44136148 0.25289779]] spacegroup = 227 cell = [[14.7362, 0, 0], [0, 14.7362, 0], [0, 0, 14.7362]] ========================================= Step Time Energy fmax BFGS: 0 15:21:40 -571.520234 1.933538 BFGS: 1 15:21:41 -573.504051 1.533066 BFGS: 2 15:21:43 -575.820328 1.112593 BFGS: 3 15:21:45 -577.366674 0.948411 BFGS: 4 15:21:47 -578.635246 0.767689 BFGS: 5 15:21:48 -579.685488 0.586143 BFGS: 6 15:21:50 -580.511307 0.606971 BFGS: 7 15:21:51 -581.127118 0.500766 BFGS: 8 15:21:52 -581.507225 0.313233 BFGS: 9 15:21:55 -581.796015 0.273765 BFGS: 10 15:21:58 -581.827255 0.267671 BFGS: 11 15:22:00 -581.854215 0.267078 BFGS: 12 15:22:02 -581.877902 0.272009 BFGS: 13 15:22:05 -581.889798 0.277358 BFGS: 14 15:22:09 -581.898687 0.279837 BFGS: 15 15:22:11 -581.916003 0.279190 BFGS: 16 15:22:12 -581.942476 0.273140 BFGS: 17 15:22:14 -581.970662 0.264702 BFGS: 18 15:22:16 -582.000534 0.254971 BFGS: 19 15:22:18 -582.031511 0.244411 BFGS: 20 15:22:20 -582.063031 0.233259 BFGS: 21 15:22:22 -582.094590 0.221657 BFGS: 22 15:22:24 -582.125738 0.209705 BFGS: 23 15:22:26 -582.156089 0.197471 BFGS: 24 15:22:28 -582.185317 0.185010 BFGS: 25 15:22:29 -582.213158 0.172362 BFGS: 26 15:22:30 -582.239404 0.159558 BFGS: 27 15:22:32 -582.263893 0.146622 BFGS: 28 15:22:33 -582.286501 0.133569 BFGS: 29 15:22:34 -582.307135 0.120413 BFGS: 30 15:22:36 -582.325721 0.107163 BFGS: 31 15:22:37 -582.342204 0.093825 BFGS: 32 15:22:39 -582.356541 0.080404 BFGS: 33 15:22:41 -582.368696 0.066903 BFGS: 34 15:22:43 -582.378641 0.053323 BFGS: 35 15:22:45 -582.386350 0.039665 BFGS: 36 15:22:46 -582.391801 0.025930 BFGS: 37 15:22:47 -582.394972 0.012114 BFGS: 38 15:22:49 -582.395858 0.000161 BFGS: 39 15:22:50 -582.395858 0.000134 BFGS: 40 15:22:52 -582.395858 0.000044 BFGS: 41 15:22:54 -582.395858 0.000006 BFGS: 42 15:22:56 -582.395858 0.000001 BFGS: 43 15:22:58 -582.395858 0.000000 BFGS: 44 15:23:00 -582.395858 0.000000 Minimization converged after 44 steps. Maximum force component: 8.091400859608098e-10 eV/Angstrom Maximum stress component: 1.0024824978236259e-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', '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 = [[3.85519887e-33 1.36128561e-32 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 6.12340561e-33 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [9.02900074e-01 9.02900074e-01 9.02900074e-01] [9.70999257e-02 5.97099926e-01 4.02900074e-01] [5.97099926e-01 4.02900074e-01 9.70999257e-02] [4.02900074e-01 9.70999257e-02 5.97099926e-01] [6.52900074e-01 1.52900074e-01 8.47099926e-01] [3.47099926e-01 3.47099926e-01 3.47099926e-01] [1.52900074e-01 8.47099926e-01 6.52900074e-01] [8.47099926e-01 6.52900074e-01 1.52900074e-01] [1.52900074e-01 6.52900074e-01 8.47099926e-01] [6.52900074e-01 8.47099926e-01 1.52900074e-01] [8.47099926e-01 1.52900074e-01 6.52900074e-01] [5.97099926e-01 9.70999257e-02 4.02900074e-01] [9.70999257e-02 4.02900074e-01 5.97099926e-01] [4.02900074e-01 5.97099926e-01 9.70999257e-02] [9.02900074e-01 4.02900074e-01 4.02900074e-01] [9.70999257e-02 9.70999257e-02 9.02900074e-01] [5.97099926e-01 9.02900074e-01 5.97099926e-01] [6.52900074e-01 6.52900074e-01 3.47099926e-01] [3.47099926e-01 8.47099926e-01 8.47099926e-01] [1.52900074e-01 3.47099926e-01 1.52900074e-01] [1.52900074e-01 1.52900074e-01 3.47099926e-01] [6.52900074e-01 3.47099926e-01 6.52900074e-01] [5.97099926e-01 5.97099926e-01 9.02900074e-01] [9.70999257e-02 9.02900074e-01 9.70999257e-02] [4.02900074e-01 9.02900074e-01 4.02900074e-01] [9.02900074e-01 9.70999257e-02 9.70999257e-02] [8.47099926e-01 3.47099926e-01 8.47099926e-01] [3.47099926e-01 6.52900074e-01 6.52900074e-01] [3.47099926e-01 1.52900074e-01 1.52900074e-01] [9.02900074e-01 5.97099926e-01 5.97099926e-01] [4.02900074e-01 4.02900074e-01 9.02900074e-01] [8.47099926e-01 8.47099926e-01 3.47099926e-01] [4.41443091e-01 4.41443091e-01 2.55001126e-01] [5.58556909e-01 5.85569085e-02 7.55001126e-01] [5.85569085e-02 9.41443091e-01 7.44998874e-01] [9.41443091e-01 5.58556909e-01 2.44998874e-01] [2.55001126e-01 4.41443091e-01 4.41443091e-01] [7.55001126e-01 5.58556909e-01 5.85569085e-02] [7.44998874e-01 5.85569085e-02 9.41443091e-01] [2.44998874e-01 9.41443091e-01 5.58556909e-01] [4.41443091e-01 2.55001126e-01 4.41443091e-01] [5.85569085e-02 7.55001126e-01 5.58556909e-01] [9.41443091e-01 7.44998874e-01 5.85569085e-02] [5.58556909e-01 2.44998874e-01 9.41443091e-01] [1.91443091e-01 6.91443091e-01 4.94998874e-01] [8.08556909e-01 8.08556909e-01 9.94998874e-01] [6.91443091e-01 3.08556909e-01 5.00112604e-03] [3.08556909e-01 1.91443091e-01 5.05001126e-01] [1.91443091e-01 5.05001126e-01 3.08556909e-01] [3.08556909e-01 5.00112604e-03 6.91443091e-01] [8.08556909e-01 9.94998874e-01 8.08556909e-01] [6.91443091e-01 4.94998874e-01 1.91443091e-01] [5.00112604e-03 6.91443091e-01 3.08556909e-01] [5.05001126e-01 3.08556909e-01 1.91443091e-01] [4.94998874e-01 1.91443091e-01 6.91443091e-01] [9.94998874e-01 8.08556909e-01 8.08556909e-01] [6.91443091e-01 1.91443091e-01 4.94998874e-01] [1.91443091e-01 3.08556909e-01 5.05001126e-01] [3.08556909e-01 6.91443091e-01 5.00112604e-03] [4.94998874e-01 6.91443091e-01 1.91443091e-01] [5.05001126e-01 1.91443091e-01 3.08556909e-01] [5.00112604e-03 3.08556909e-01 6.91443091e-01] [1.91443091e-01 4.94998874e-01 6.91443091e-01] [3.08556909e-01 5.05001126e-01 1.91443091e-01] [6.91443091e-01 5.00112604e-03 3.08556909e-01] [5.85569085e-02 5.58556909e-01 7.55001126e-01] [5.58556909e-01 9.41443091e-01 2.44998874e-01] [9.41443091e-01 5.85569085e-02 7.44998874e-01] [5.85569085e-02 7.44998874e-01 9.41443091e-01] [9.41443091e-01 2.44998874e-01 5.58556909e-01] [5.58556909e-01 7.55001126e-01 5.85569085e-02] [2.44998874e-01 5.58556909e-01 9.41443091e-01] [7.44998874e-01 9.41443091e-01 5.85569085e-02] [7.55001126e-01 5.85569085e-02 5.58556909e-01] [4.41443091e-01 9.41443091e-01 7.55001126e-01] [5.58556909e-01 5.58556909e-01 2.55001126e-01] [5.85569085e-02 4.41443091e-01 2.44998874e-01] [2.55001126e-01 9.41443091e-01 9.41443091e-01] [7.44998874e-01 5.58556909e-01 4.41443091e-01] [2.44998874e-01 4.41443091e-01 5.85569085e-02] [4.41443091e-01 7.55001126e-01 9.41443091e-01] [5.85569085e-02 2.55001126e-01 5.85569085e-02] [5.58556909e-01 7.44998874e-01 4.41443091e-01] [1.91443091e-01 1.91443091e-01 9.94998874e-01] [8.08556909e-01 3.08556909e-01 4.94998874e-01] [6.91443091e-01 8.08556909e-01 5.05001126e-01] [1.91443091e-01 5.00112604e-03 8.08556909e-01] [8.08556909e-01 4.94998874e-01 3.08556909e-01] [6.91443091e-01 9.94998874e-01 6.91443091e-01] [5.00112604e-03 1.91443091e-01 8.08556909e-01] [5.05001126e-01 8.08556909e-01 6.91443091e-01] [9.94998874e-01 3.08556909e-01 3.08556909e-01] [6.91443091e-01 6.91443091e-01 9.94998874e-01] [1.91443091e-01 8.08556909e-01 5.00112604e-03] [5.05001126e-01 6.91443091e-01 8.08556909e-01] [5.00112604e-03 8.08556909e-01 1.91443091e-01] [1.91443091e-01 9.94998874e-01 1.91443091e-01] [6.91443091e-01 5.05001126e-01 8.08556909e-01] [5.85569085e-02 5.85569085e-02 2.55001126e-01] [5.58556909e-01 4.41443091e-01 7.44998874e-01] [5.85569085e-02 2.44998874e-01 4.41443091e-01] [5.58556909e-01 2.55001126e-01 5.58556909e-01] [2.44998874e-01 5.85569085e-02 4.41443091e-01] [7.44998874e-01 4.41443091e-01 5.58556909e-01] [9.41443091e-01 4.41443091e-01 7.55001126e-01] [4.41443091e-01 5.58556909e-01 7.44998874e-01] [7.55001126e-01 4.41443091e-01 9.41443091e-01] [2.55001126e-01 5.58556909e-01 5.58556909e-01] [9.41443091e-01 2.55001126e-01 9.41443091e-01] [4.41443091e-01 7.44998874e-01 5.58556909e-01] [3.08556909e-01 8.08556909e-01 4.94998874e-01] [8.08556909e-01 1.91443091e-01 5.00112604e-03] [8.08556909e-01 5.00112604e-03 1.91443091e-01] [3.08556909e-01 9.94998874e-01 3.08556909e-01] [9.94998874e-01 1.91443091e-01 1.91443091e-01] [4.94998874e-01 8.08556909e-01 3.08556909e-01] [8.08556909e-01 6.91443091e-01 5.05001126e-01] [9.94998874e-01 6.91443091e-01 6.91443091e-01] [8.08556909e-01 5.05001126e-01 6.91443091e-01] [4.41443091e-01 5.85569085e-02 2.44998874e-01] [4.41443091e-01 2.44998874e-01 5.85569085e-02] [2.55001126e-01 5.85569085e-02 5.85569085e-02] [9.41443091e-01 9.41443091e-01 2.55001126e-01] [7.55001126e-01 9.41443091e-01 4.41443091e-01] [9.41443091e-01 7.55001126e-01 4.41443091e-01] [3.08556909e-01 3.08556909e-01 9.94998874e-01] [3.08556909e-01 4.94998874e-01 8.08556909e-01] [4.94998874e-01 3.08556909e-01 8.08556909e-01]] cellpar = Cell([[14.593700821812407, -1.8097928293453204e-32, 7.179268255940362e-32], [8.91866396941162e-33, 14.593700821812407, -1.1347320674379356e-17], [1.7828075791163626e-31, -1.1347320674379439e-17, 14.593700821812407]]) forces = [[-3.74752605e-32 1.91123829e-31 1.19920834e-31] [-4.49703127e-31 1.58895105e-30 -6.29584377e-31] [ 5.09663543e-31 -8.99406253e-32 5.99604169e-32] [-3.89742710e-31 1.19920834e-31 3.84121421e-31] [-8.39445836e-31 5.69623960e-31 7.49505211e-31] [-5.24653648e-32 1.10926771e-30 -8.39445836e-31] [ 2.92307032e-31 4.27217970e-31 -1.04930730e-31] [ 1.79881251e-31 -3.29782293e-31 -1.19920834e-31] [ 3.97015141e-10 3.97015141e-10 3.97015141e-10] [-3.97015141e-10 -3.97015141e-10 3.97015141e-10] [-3.97015141e-10 3.97015141e-10 -3.97015141e-10] [ 3.97015141e-10 -3.97015141e-10 -3.97015141e-10] [ 3.97015141e-10 3.97015141e-10 -3.97015141e-10] [-3.97015141e-10 -3.97015141e-10 -3.97015141e-10] [ 3.97015141e-10 -3.97015141e-10 3.97015141e-10] [-3.97015141e-10 3.97015141e-10 3.97015141e-10] [ 3.97015141e-10 3.97015141e-10 -3.97015141e-10] [ 3.97015141e-10 -3.97015141e-10 3.97015141e-10] [-3.97015141e-10 3.97015141e-10 3.97015141e-10] [-3.97015141e-10 -3.97015141e-10 3.97015141e-10] [-3.97015141e-10 3.97015141e-10 -3.97015141e-10] [ 3.97015141e-10 -3.97015141e-10 -3.97015141e-10] [ 3.97015141e-10 3.97015141e-10 3.97015141e-10] [-3.97015141e-10 -3.97015141e-10 3.97015141e-10] [-3.97015141e-10 3.97015141e-10 -3.97015141e-10] [ 3.97015141e-10 3.97015141e-10 -3.97015141e-10] [-3.97015141e-10 -3.97015141e-10 -3.97015141e-10] [ 3.97015141e-10 -3.97015141e-10 3.97015141e-10] [ 3.97015141e-10 3.97015141e-10 -3.97015141e-10] [ 3.97015141e-10 -3.97015141e-10 3.97015141e-10] [-3.97015141e-10 -3.97015141e-10 3.97015141e-10] [-3.97015141e-10 3.97015141e-10 -3.97015141e-10] [ 3.97015141e-10 3.97015141e-10 3.97015141e-10] [ 3.97015141e-10 -3.97015141e-10 -3.97015141e-10] [-3.97015141e-10 -3.97015141e-10 -3.97015141e-10] [-3.97015141e-10 3.97015141e-10 3.97015141e-10] [-3.97015141e-10 3.97015141e-10 3.97015141e-10] [ 3.97015141e-10 -3.97015141e-10 -3.97015141e-10] [ 3.97015141e-10 3.97015141e-10 3.97015141e-10] [-3.97015141e-10 -3.97015141e-10 -3.97015141e-10] [ 8.09140086e-10 8.09140086e-10 -2.79376535e-10] [-8.09140086e-10 -8.09140086e-10 -2.79376535e-10] [-8.09140086e-10 8.09140086e-10 2.79376535e-10] [ 8.09140086e-10 -8.09140086e-10 2.79376535e-10] [-2.79376535e-10 8.09140086e-10 8.09140086e-10] [-2.79376535e-10 -8.09140086e-10 -8.09140086e-10] [ 2.79376535e-10 -8.09140086e-10 8.09140086e-10] [ 2.79376535e-10 8.09140086e-10 -8.09140086e-10] [ 8.09140086e-10 -2.79376535e-10 8.09140086e-10] [-8.09140086e-10 -2.79376535e-10 -8.09140086e-10] [ 8.09140086e-10 2.79376535e-10 -8.09140086e-10] [-8.09140086e-10 2.79376535e-10 8.09140086e-10] [ 8.09140086e-10 8.09140086e-10 2.79376535e-10] [-8.09140086e-10 -8.09140086e-10 2.79376535e-10] [ 8.09140086e-10 -8.09140086e-10 -2.79376535e-10] [-8.09140086e-10 8.09140086e-10 -2.79376535e-10] [ 8.09140086e-10 -2.79376535e-10 -8.09140086e-10] [-8.09140086e-10 -2.79376535e-10 8.09140086e-10] [-8.09140086e-10 2.79376535e-10 -8.09140086e-10] [ 8.09140086e-10 2.79376535e-10 8.09140086e-10] [-2.79376535e-10 8.09140086e-10 -8.09140086e-10] [-2.79376535e-10 -8.09140086e-10 8.09140086e-10] [ 2.79376535e-10 8.09140086e-10 8.09140086e-10] [ 2.79376535e-10 -8.09140086e-10 -8.09140086e-10] [ 8.09140086e-10 8.09140086e-10 2.79376535e-10] [ 8.09140086e-10 -8.09140086e-10 -2.79376535e-10] [-8.09140086e-10 8.09140086e-10 -2.79376535e-10] [ 2.79376535e-10 8.09140086e-10 8.09140086e-10] [-2.79376535e-10 8.09140086e-10 -8.09140086e-10] [-2.79376535e-10 -8.09140086e-10 8.09140086e-10] [ 8.09140086e-10 2.79376535e-10 8.09140086e-10] [-8.09140086e-10 -2.79376535e-10 8.09140086e-10] [ 8.09140086e-10 -2.79376535e-10 -8.09140086e-10] [-8.09140086e-10 -8.09140086e-10 -2.79376535e-10] [-8.09140086e-10 8.09140086e-10 2.79376535e-10] [ 8.09140086e-10 -8.09140086e-10 2.79376535e-10] [-8.09140086e-10 2.79376535e-10 8.09140086e-10] [ 8.09140086e-10 2.79376535e-10 -8.09140086e-10] [-8.09140086e-10 -2.79376535e-10 -8.09140086e-10] [ 2.79376535e-10 -8.09140086e-10 8.09140086e-10] [ 2.79376535e-10 8.09140086e-10 -8.09140086e-10] [-2.79376535e-10 -8.09140086e-10 -8.09140086e-10] [ 8.09140086e-10 8.09140086e-10 -2.79376535e-10] [-8.09140086e-10 -8.09140086e-10 -2.79376535e-10] [-8.09140086e-10 8.09140086e-10 2.79376535e-10] [-2.79376535e-10 8.09140086e-10 8.09140086e-10] [ 2.79376535e-10 -8.09140086e-10 8.09140086e-10] [ 2.79376535e-10 8.09140086e-10 -8.09140086e-10] [ 8.09140086e-10 -2.79376535e-10 8.09140086e-10] [-8.09140086e-10 -2.79376535e-10 -8.09140086e-10] [-8.09140086e-10 2.79376535e-10 8.09140086e-10] [ 8.09140086e-10 8.09140086e-10 2.79376535e-10] [-8.09140086e-10 -8.09140086e-10 2.79376535e-10] [ 8.09140086e-10 -8.09140086e-10 -2.79376535e-10] [ 8.09140086e-10 -2.79376535e-10 -8.09140086e-10] [-8.09140086e-10 2.79376535e-10 -8.09140086e-10] [ 8.09140086e-10 2.79376535e-10 8.09140086e-10] [-2.79376535e-10 8.09140086e-10 -8.09140086e-10] [-2.79376535e-10 -8.09140086e-10 8.09140086e-10] [ 2.79376535e-10 -8.09140086e-10 -8.09140086e-10] [ 8.09140086e-10 8.09140086e-10 2.79376535e-10] [ 8.09140086e-10 -8.09140086e-10 -2.79376535e-10] [-2.79376535e-10 8.09140086e-10 -8.09140086e-10] [-2.79376535e-10 -8.09140086e-10 8.09140086e-10] [ 8.09140086e-10 2.79376535e-10 8.09140086e-10] [ 8.09140086e-10 -2.79376535e-10 -8.09140086e-10] [-8.09140086e-10 -8.09140086e-10 -2.79376535e-10] [-8.09140086e-10 8.09140086e-10 2.79376535e-10] [-8.09140086e-10 2.79376535e-10 8.09140086e-10] [-8.09140086e-10 -2.79376535e-10 -8.09140086e-10] [ 2.79376535e-10 -8.09140086e-10 8.09140086e-10] [ 2.79376535e-10 8.09140086e-10 -8.09140086e-10] [ 8.09140086e-10 8.09140086e-10 -2.79376535e-10] [ 8.09140086e-10 -8.09140086e-10 2.79376535e-10] [-2.79376535e-10 8.09140086e-10 8.09140086e-10] [-2.79376535e-10 -8.09140086e-10 -8.09140086e-10] [ 8.09140086e-10 -2.79376535e-10 8.09140086e-10] [ 8.09140086e-10 2.79376535e-10 -8.09140086e-10] [-8.09140086e-10 -8.09140086e-10 2.79376535e-10] [-8.09140086e-10 8.09140086e-10 -2.79376535e-10] [-8.09140086e-10 -2.79376535e-10 8.09140086e-10] [-8.09140086e-10 2.79376535e-10 -8.09140086e-10] [ 2.79376535e-10 8.09140086e-10 8.09140086e-10] [ 2.79376535e-10 -8.09140086e-10 -8.09140086e-10] [-8.09140086e-10 8.09140086e-10 -2.79376535e-10] [ 2.79376535e-10 8.09140086e-10 8.09140086e-10] [-8.09140086e-10 -2.79376535e-10 8.09140086e-10] [ 8.09140086e-10 -8.09140086e-10 2.79376535e-10] [ 8.09140086e-10 2.79376535e-10 -8.09140086e-10] [-2.79376535e-10 -8.09140086e-10 -8.09140086e-10] [ 8.09140086e-10 8.09140086e-10 -2.79376535e-10] [-2.79376535e-10 8.09140086e-10 8.09140086e-10] [ 8.09140086e-10 -2.79376535e-10 8.09140086e-10] [-8.09140086e-10 -8.09140086e-10 2.79376535e-10] [-8.09140086e-10 2.79376535e-10 -8.09140086e-10] [ 2.79376535e-10 -8.09140086e-10 -8.09140086e-10]] stress = [-1.00248250e-11 -1.00248250e-11 -1.00248250e-11 2.22337725e-27 1.54332828e-34 -1.76496867e-50] energy per atom = -4.282322487918456 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0