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_PurjaPunMishin_2017_Si__SM_184524061456_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 15:21:21 -567.353971 5.767922 BFGS: 1 15:21:21 -576.828408 4.725684 BFGS: 2 15:21:22 -583.655362 3.278114 BFGS: 3 15:21:24 -587.972782 1.949978 BFGS: 4 15:21:25 -590.400483 1.029379 BFGS: 5 15:21:27 -591.740795 0.516000 BFGS: 6 15:21:30 -592.469972 0.388577 BFGS: 7 15:21:31 -592.639165 0.389452 BFGS: 8 15:21:33 -592.681317 0.382455 BFGS: 9 15:21:35 -592.723476 0.367684 BFGS: 10 15:21:39 -592.734044 0.364763 BFGS: 11 15:21:41 -592.779026 0.355273 BFGS: 12 15:21:43 -592.817665 0.347690 BFGS: 13 15:21:46 -592.854001 0.340574 BFGS: 14 15:21:48 -592.889235 0.333141 BFGS: 15 15:21:49 -592.924038 0.325075 BFGS: 16 15:21:51 -592.958870 0.316330 BFGS: 17 15:21:52 -592.993993 0.306967 BFGS: 18 15:21:53 -593.029502 0.297071 BFGS: 19 15:21:54 -593.065387 0.286719 BFGS: 20 15:21:56 -593.101567 0.275973 BFGS: 21 15:21:58 -593.137917 0.264881 BFGS: 22 15:22:00 -593.174285 0.253480 BFGS: 23 15:22:03 -593.210499 0.241800 BFGS: 24 15:22:05 -593.246374 0.229863 BFGS: 25 15:22:06 -593.281714 0.217690 BFGS: 26 15:22:09 -593.316320 0.205296 BFGS: 27 15:22:11 -593.349989 0.192695 BFGS: 28 15:22:12 -593.382521 0.179898 BFGS: 29 15:22:14 -593.413718 0.166914 BFGS: 30 15:22:16 -593.443385 0.153752 BFGS: 31 15:22:18 -593.471338 0.140419 BFGS: 32 15:22:19 -593.497397 0.126920 BFGS: 33 15:22:21 -593.521390 0.113261 BFGS: 34 15:22:22 -593.543156 0.099444 BFGS: 35 15:22:23 -593.562535 0.085472 BFGS: 36 15:22:25 -593.579378 0.071344 BFGS: 37 15:22:26 -593.593536 0.057796 BFGS: 38 15:22:27 -593.604862 0.045404 BFGS: 39 15:22:29 -593.613200 0.032314 BFGS: 40 15:22:30 -593.618376 0.018371 BFGS: 41 15:22:31 -593.620146 0.003729 BFGS: 42 15:22:33 -593.620168 0.002974 BFGS: 43 15:22:35 -593.620207 0.000033 BFGS: 44 15:22:37 -593.620207 0.000013 BFGS: 45 15:22:38 -593.620207 0.000000 BFGS: 46 15:22:40 -593.620207 0.000000 Minimization converged after 46 steps. Maximum force component: 2.4154649167692615e-09 eV/Angstrom Maximum stress component: 1.959136163090208e-12 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 = [[3.46393694e-33 1.25565094e-34 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 8.33590209e-34] [5.00000000e-01 3.50637152e-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] [9.02560075e-01 9.02560075e-01 9.02560075e-01] [9.74399255e-02 5.97439925e-01 4.02560075e-01] [5.97439925e-01 4.02560075e-01 9.74399255e-02] [4.02560075e-01 9.74399255e-02 5.97439925e-01] [6.52560075e-01 1.52560075e-01 8.47439925e-01] [3.47439925e-01 3.47439925e-01 3.47439925e-01] [1.52560075e-01 8.47439925e-01 6.52560075e-01] [8.47439925e-01 6.52560075e-01 1.52560075e-01] [1.52560075e-01 6.52560075e-01 8.47439925e-01] [6.52560075e-01 8.47439925e-01 1.52560075e-01] [8.47439925e-01 1.52560075e-01 6.52560075e-01] [5.97439925e-01 9.74399255e-02 4.02560075e-01] [9.74399255e-02 4.02560075e-01 5.97439925e-01] [4.02560075e-01 5.97439925e-01 9.74399255e-02] [9.02560075e-01 4.02560075e-01 4.02560075e-01] [9.74399255e-02 9.74399255e-02 9.02560075e-01] [5.97439925e-01 9.02560075e-01 5.97439925e-01] [6.52560075e-01 6.52560075e-01 3.47439925e-01] [3.47439925e-01 8.47439925e-01 8.47439925e-01] [1.52560075e-01 3.47439925e-01 1.52560075e-01] [1.52560075e-01 1.52560075e-01 3.47439925e-01] [6.52560075e-01 3.47439925e-01 6.52560075e-01] [5.97439925e-01 5.97439925e-01 9.02560075e-01] [9.74399255e-02 9.02560075e-01 9.74399255e-02] [4.02560075e-01 9.02560075e-01 4.02560075e-01] [9.02560075e-01 9.74399255e-02 9.74399255e-02] [8.47439925e-01 3.47439925e-01 8.47439925e-01] [3.47439925e-01 6.52560075e-01 6.52560075e-01] [3.47439925e-01 1.52560075e-01 1.52560075e-01] [9.02560075e-01 5.97439925e-01 5.97439925e-01] [4.02560075e-01 4.02560075e-01 9.02560075e-01] [8.47439925e-01 8.47439925e-01 3.47439925e-01] [4.41964092e-01 4.41964092e-01 2.55469906e-01] [5.58035908e-01 5.80359082e-02 7.55469906e-01] [5.80359082e-02 9.41964092e-01 7.44530094e-01] [9.41964092e-01 5.58035908e-01 2.44530094e-01] [2.55469906e-01 4.41964092e-01 4.41964092e-01] [7.55469906e-01 5.58035908e-01 5.80359082e-02] [7.44530094e-01 5.80359082e-02 9.41964092e-01] [2.44530094e-01 9.41964092e-01 5.58035908e-01] [4.41964092e-01 2.55469906e-01 4.41964092e-01] [5.80359082e-02 7.55469906e-01 5.58035908e-01] [9.41964092e-01 7.44530094e-01 5.80359082e-02] [5.58035908e-01 2.44530094e-01 9.41964092e-01] [1.91964092e-01 6.91964092e-01 4.94530094e-01] [8.08035908e-01 8.08035908e-01 9.94530094e-01] [6.91964092e-01 3.08035908e-01 5.46990572e-03] [3.08035908e-01 1.91964092e-01 5.05469906e-01] [1.91964092e-01 5.05469906e-01 3.08035908e-01] [3.08035908e-01 5.46990572e-03 6.91964092e-01] [8.08035908e-01 9.94530094e-01 8.08035908e-01] [6.91964092e-01 4.94530094e-01 1.91964092e-01] [5.46990572e-03 6.91964092e-01 3.08035908e-01] [5.05469906e-01 3.08035908e-01 1.91964092e-01] [4.94530094e-01 1.91964092e-01 6.91964092e-01] [9.94530094e-01 8.08035908e-01 8.08035908e-01] [6.91964092e-01 1.91964092e-01 4.94530094e-01] [1.91964092e-01 3.08035908e-01 5.05469906e-01] [3.08035908e-01 6.91964092e-01 5.46990572e-03] [4.94530094e-01 6.91964092e-01 1.91964092e-01] [5.05469906e-01 1.91964092e-01 3.08035908e-01] [5.46990572e-03 3.08035908e-01 6.91964092e-01] [1.91964092e-01 4.94530094e-01 6.91964092e-01] [3.08035908e-01 5.05469906e-01 1.91964092e-01] [6.91964092e-01 5.46990572e-03 3.08035908e-01] [5.80359082e-02 5.58035908e-01 7.55469906e-01] [5.58035908e-01 9.41964092e-01 2.44530094e-01] [9.41964092e-01 5.80359082e-02 7.44530094e-01] [5.80359082e-02 7.44530094e-01 9.41964092e-01] [9.41964092e-01 2.44530094e-01 5.58035908e-01] [5.58035908e-01 7.55469906e-01 5.80359082e-02] [2.44530094e-01 5.58035908e-01 9.41964092e-01] [7.44530094e-01 9.41964092e-01 5.80359082e-02] [7.55469906e-01 5.80359082e-02 5.58035908e-01] [4.41964092e-01 9.41964092e-01 7.55469906e-01] [5.58035908e-01 5.58035908e-01 2.55469906e-01] [5.80359082e-02 4.41964092e-01 2.44530094e-01] [2.55469906e-01 9.41964092e-01 9.41964092e-01] [7.44530094e-01 5.58035908e-01 4.41964092e-01] [2.44530094e-01 4.41964092e-01 5.80359082e-02] [4.41964092e-01 7.55469906e-01 9.41964092e-01] [5.80359082e-02 2.55469906e-01 5.80359082e-02] [5.58035908e-01 7.44530094e-01 4.41964092e-01] [1.91964092e-01 1.91964092e-01 9.94530094e-01] [8.08035908e-01 3.08035908e-01 4.94530094e-01] [6.91964092e-01 8.08035908e-01 5.05469906e-01] [1.91964092e-01 5.46990572e-03 8.08035908e-01] [8.08035908e-01 4.94530094e-01 3.08035908e-01] [6.91964092e-01 9.94530094e-01 6.91964092e-01] [5.46990572e-03 1.91964092e-01 8.08035908e-01] [5.05469906e-01 8.08035908e-01 6.91964092e-01] [9.94530094e-01 3.08035908e-01 3.08035908e-01] [6.91964092e-01 6.91964092e-01 9.94530094e-01] [1.91964092e-01 8.08035908e-01 5.46990572e-03] [5.05469906e-01 6.91964092e-01 8.08035908e-01] [5.46990572e-03 8.08035908e-01 1.91964092e-01] [1.91964092e-01 9.94530094e-01 1.91964092e-01] [6.91964092e-01 5.05469906e-01 8.08035908e-01] [5.80359082e-02 5.80359082e-02 2.55469906e-01] [5.58035908e-01 4.41964092e-01 7.44530094e-01] [5.80359082e-02 2.44530094e-01 4.41964092e-01] [5.58035908e-01 2.55469906e-01 5.58035908e-01] [2.44530094e-01 5.80359082e-02 4.41964092e-01] [7.44530094e-01 4.41964092e-01 5.58035908e-01] [9.41964092e-01 4.41964092e-01 7.55469906e-01] [4.41964092e-01 5.58035908e-01 7.44530094e-01] [7.55469906e-01 4.41964092e-01 9.41964092e-01] [2.55469906e-01 5.58035908e-01 5.58035908e-01] [9.41964092e-01 2.55469906e-01 9.41964092e-01] [4.41964092e-01 7.44530094e-01 5.58035908e-01] [3.08035908e-01 8.08035908e-01 4.94530094e-01] [8.08035908e-01 1.91964092e-01 5.46990572e-03] [8.08035908e-01 5.46990572e-03 1.91964092e-01] [3.08035908e-01 9.94530094e-01 3.08035908e-01] [9.94530094e-01 1.91964092e-01 1.91964092e-01] [4.94530094e-01 8.08035908e-01 3.08035908e-01] [8.08035908e-01 6.91964092e-01 5.05469906e-01] [9.94530094e-01 6.91964092e-01 6.91964092e-01] [8.08035908e-01 5.05469906e-01 6.91964092e-01] [4.41964092e-01 5.80359082e-02 2.44530094e-01] [4.41964092e-01 2.44530094e-01 5.80359082e-02] [2.55469906e-01 5.80359082e-02 5.80359082e-02] [9.41964092e-01 9.41964092e-01 2.55469906e-01] [7.55469906e-01 9.41964092e-01 4.41964092e-01] [9.41964092e-01 7.55469906e-01 4.41964092e-01] [3.08035908e-01 3.08035908e-01 9.94530094e-01] [3.08035908e-01 4.94530094e-01 8.08035908e-01] [4.94530094e-01 3.08035908e-01 8.08035908e-01]] cellpar = Cell([[14.55554361397352, 1.1641712159023377e-32, -3.376376030979941e-33], [-5.400145694940427e-33, 14.55554361397352, -2.2987011928127024e-18], [1.3523629179404878e-32, -2.298701192812705e-18, 14.55554361397352]]) forces = [[ 3.28920032e-31 -1.19607284e-31 -2.99018211e-32] [-2.09312748e-31 2.69116390e-31 2.99018211e-31] [-1.79410927e-31 8.97054634e-32 -1.19607284e-31] [-3.58821853e-31 1.19607284e-31 8.97054634e-32] [-8.59677357e-32 4.48527317e-32 -5.98036422e-32] [-4.48527317e-32 -2.39214569e-31 -1.49509106e-32] [ 8.97054634e-32 -2.69116390e-31 -3.88723675e-31] [ 1.79410927e-31 -2.09312748e-31 -2.99018211e-32] [ 2.41546492e-09 2.41546492e-09 2.41546492e-09] [-2.41546492e-09 -2.41546492e-09 2.41546492e-09] [-2.41546492e-09 2.41546492e-09 -2.41546492e-09] [ 2.41546492e-09 -2.41546492e-09 -2.41546492e-09] [ 2.41546492e-09 2.41546492e-09 -2.41546492e-09] [-2.41546492e-09 -2.41546492e-09 -2.41546492e-09] [ 2.41546492e-09 -2.41546492e-09 2.41546492e-09] [-2.41546492e-09 2.41546492e-09 2.41546492e-09] [ 2.41546492e-09 2.41546492e-09 -2.41546492e-09] [ 2.41546492e-09 -2.41546492e-09 2.41546492e-09] [-2.41546492e-09 2.41546492e-09 2.41546492e-09] [-2.41546492e-09 -2.41546492e-09 2.41546492e-09] [-2.41546492e-09 2.41546492e-09 -2.41546492e-09] [ 2.41546492e-09 -2.41546492e-09 -2.41546492e-09] [ 2.41546492e-09 2.41546492e-09 2.41546492e-09] [-2.41546492e-09 -2.41546492e-09 2.41546492e-09] [-2.41546492e-09 2.41546492e-09 -2.41546492e-09] [ 2.41546492e-09 2.41546492e-09 -2.41546492e-09] [-2.41546492e-09 -2.41546492e-09 -2.41546492e-09] [ 2.41546492e-09 -2.41546492e-09 2.41546492e-09] [ 2.41546492e-09 2.41546492e-09 -2.41546492e-09] [ 2.41546492e-09 -2.41546492e-09 2.41546492e-09] [-2.41546492e-09 -2.41546492e-09 2.41546492e-09] [-2.41546492e-09 2.41546492e-09 -2.41546492e-09] [ 2.41546492e-09 2.41546492e-09 2.41546492e-09] [ 2.41546492e-09 -2.41546492e-09 -2.41546492e-09] [-2.41546492e-09 -2.41546492e-09 -2.41546492e-09] [-2.41546492e-09 2.41546492e-09 2.41546492e-09] [-2.41546492e-09 2.41546492e-09 2.41546492e-09] [ 2.41546492e-09 -2.41546492e-09 -2.41546492e-09] [ 2.41546492e-09 2.41546492e-09 2.41546492e-09] [-2.41546492e-09 -2.41546492e-09 -2.41546492e-09] [-1.16788194e-10 -1.16788194e-10 2.26446024e-10] [ 1.16788194e-10 1.16788194e-10 2.26446024e-10] [ 1.16788194e-10 -1.16788194e-10 -2.26446024e-10] [-1.16788194e-10 1.16788194e-10 -2.26446024e-10] [ 2.26446024e-10 -1.16788194e-10 -1.16788194e-10] [ 2.26446024e-10 1.16788194e-10 1.16788194e-10] [-2.26446024e-10 1.16788194e-10 -1.16788194e-10] [-2.26446024e-10 -1.16788194e-10 1.16788194e-10] [-1.16788194e-10 2.26446024e-10 -1.16788194e-10] [ 1.16788194e-10 2.26446024e-10 1.16788194e-10] [-1.16788194e-10 -2.26446024e-10 1.16788194e-10] [ 1.16788194e-10 -2.26446024e-10 -1.16788194e-10] [-1.16788194e-10 -1.16788194e-10 -2.26446024e-10] [ 1.16788194e-10 1.16788194e-10 -2.26446024e-10] [-1.16788194e-10 1.16788194e-10 2.26446024e-10] [ 1.16788194e-10 -1.16788194e-10 2.26446024e-10] [-1.16788194e-10 2.26446024e-10 1.16788194e-10] [ 1.16788194e-10 2.26446024e-10 -1.16788194e-10] [ 1.16788194e-10 -2.26446024e-10 1.16788194e-10] [-1.16788194e-10 -2.26446024e-10 -1.16788194e-10] [ 2.26446024e-10 -1.16788194e-10 1.16788194e-10] [ 2.26446024e-10 1.16788194e-10 -1.16788194e-10] [-2.26446024e-10 -1.16788194e-10 -1.16788194e-10] [-2.26446024e-10 1.16788194e-10 1.16788194e-10] [-1.16788194e-10 -1.16788194e-10 -2.26446024e-10] [-1.16788194e-10 1.16788194e-10 2.26446024e-10] [ 1.16788194e-10 -1.16788194e-10 2.26446024e-10] [-2.26446024e-10 -1.16788194e-10 -1.16788194e-10] [ 2.26446024e-10 -1.16788194e-10 1.16788194e-10] [ 2.26446024e-10 1.16788194e-10 -1.16788194e-10] [-1.16788194e-10 -2.26446024e-10 -1.16788194e-10] [ 1.16788194e-10 2.26446024e-10 -1.16788194e-10] [-1.16788194e-10 2.26446024e-10 1.16788194e-10] [ 1.16788194e-10 1.16788194e-10 2.26446024e-10] [ 1.16788194e-10 -1.16788194e-10 -2.26446024e-10] [-1.16788194e-10 1.16788194e-10 -2.26446024e-10] [ 1.16788194e-10 -2.26446024e-10 -1.16788194e-10] [-1.16788194e-10 -2.26446024e-10 1.16788194e-10] [ 1.16788194e-10 2.26446024e-10 1.16788194e-10] [-2.26446024e-10 1.16788194e-10 -1.16788194e-10] [-2.26446024e-10 -1.16788194e-10 1.16788194e-10] [ 2.26446024e-10 1.16788194e-10 1.16788194e-10] [-1.16788194e-10 -1.16788194e-10 2.26446024e-10] [ 1.16788194e-10 1.16788194e-10 2.26446024e-10] [ 1.16788194e-10 -1.16788194e-10 -2.26446024e-10] [ 2.26446024e-10 -1.16788194e-10 -1.16788194e-10] [-2.26446024e-10 1.16788194e-10 -1.16788194e-10] [-2.26446024e-10 -1.16788194e-10 1.16788194e-10] [-1.16788194e-10 2.26446024e-10 -1.16788194e-10] [ 1.16788194e-10 2.26446024e-10 1.16788194e-10] [ 1.16788194e-10 -2.26446024e-10 -1.16788194e-10] [-1.16788194e-10 -1.16788194e-10 -2.26446024e-10] [ 1.16788194e-10 1.16788194e-10 -2.26446024e-10] [-1.16788194e-10 1.16788194e-10 2.26446024e-10] [-1.16788194e-10 2.26446024e-10 1.16788194e-10] [ 1.16788194e-10 -2.26446024e-10 1.16788194e-10] [-1.16788194e-10 -2.26446024e-10 -1.16788194e-10] [ 2.26446024e-10 -1.16788194e-10 1.16788194e-10] [ 2.26446024e-10 1.16788194e-10 -1.16788194e-10] [-2.26446024e-10 1.16788194e-10 1.16788194e-10] [-1.16788194e-10 -1.16788194e-10 -2.26446024e-10] [-1.16788194e-10 1.16788194e-10 2.26446024e-10] [ 2.26446024e-10 -1.16788194e-10 1.16788194e-10] [ 2.26446024e-10 1.16788194e-10 -1.16788194e-10] [-1.16788194e-10 -2.26446024e-10 -1.16788194e-10] [-1.16788194e-10 2.26446024e-10 1.16788194e-10] [ 1.16788194e-10 1.16788194e-10 2.26446024e-10] [ 1.16788194e-10 -1.16788194e-10 -2.26446024e-10] [ 1.16788194e-10 -2.26446024e-10 -1.16788194e-10] [ 1.16788194e-10 2.26446024e-10 1.16788194e-10] [-2.26446024e-10 1.16788194e-10 -1.16788194e-10] [-2.26446024e-10 -1.16788194e-10 1.16788194e-10] [-1.16788194e-10 -1.16788194e-10 2.26446024e-10] [-1.16788194e-10 1.16788194e-10 -2.26446024e-10] [ 2.26446024e-10 -1.16788194e-10 -1.16788194e-10] [ 2.26446024e-10 1.16788194e-10 1.16788194e-10] [-1.16788194e-10 2.26446024e-10 -1.16788194e-10] [-1.16788194e-10 -2.26446024e-10 1.16788194e-10] [ 1.16788194e-10 1.16788194e-10 -2.26446024e-10] [ 1.16788194e-10 -1.16788194e-10 2.26446024e-10] [ 1.16788194e-10 2.26446024e-10 -1.16788194e-10] [ 1.16788194e-10 -2.26446024e-10 1.16788194e-10] [-2.26446024e-10 -1.16788194e-10 -1.16788194e-10] [-2.26446024e-10 1.16788194e-10 1.16788194e-10] [ 1.16788194e-10 -1.16788194e-10 2.26446024e-10] [-2.26446024e-10 -1.16788194e-10 -1.16788194e-10] [ 1.16788194e-10 2.26446024e-10 -1.16788194e-10] [-1.16788194e-10 1.16788194e-10 -2.26446024e-10] [-1.16788194e-10 -2.26446024e-10 1.16788194e-10] [ 2.26446024e-10 1.16788194e-10 1.16788194e-10] [-1.16788194e-10 -1.16788194e-10 2.26446024e-10] [ 2.26446024e-10 -1.16788194e-10 -1.16788194e-10] [-1.16788194e-10 2.26446024e-10 -1.16788194e-10] [ 1.16788194e-10 1.16788194e-10 -2.26446024e-10] [ 1.16788194e-10 -2.26446024e-10 1.16788194e-10] [-2.26446024e-10 1.16788194e-10 1.16788194e-10]] stress = [ 1.95913616e-12 1.95913616e-12 1.95913616e-12 -3.18776717e-28 1.55143052e-34 -1.29404184e-50] energy per atom = -4.364854463333319 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0