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 15:02:36 -567.353971 5.767922 BFGS: 1 15:02:37 -576.828408 4.725684 BFGS: 2 15:02:37 -583.655362 3.278114 BFGS: 3 15:02:38 -587.972782 1.949978 BFGS: 4 15:02:38 -590.400483 1.029379 BFGS: 5 15:02:38 -591.740795 0.516000 BFGS: 6 15:02:39 -592.469972 0.388577 BFGS: 7 15:02:40 -592.639165 0.389452 BFGS: 8 15:02:40 -592.681317 0.382455 BFGS: 9 15:02:41 -592.723476 0.367684 BFGS: 10 15:02:42 -592.734044 0.364763 BFGS: 11 15:02:43 -592.779026 0.355273 BFGS: 12 15:02:43 -592.817665 0.347690 BFGS: 13 15:02:44 -592.854001 0.340574 BFGS: 14 15:02:45 -592.889235 0.333141 BFGS: 15 15:02:45 -592.924038 0.325075 BFGS: 16 15:02:46 -592.958870 0.316330 BFGS: 17 15:02:47 -592.993993 0.306967 BFGS: 18 15:02:49 -593.029502 0.297071 BFGS: 19 15:02:50 -593.065387 0.286719 BFGS: 20 15:02:51 -593.101567 0.275973 BFGS: 21 15:02:52 -593.137917 0.264881 BFGS: 22 15:02:53 -593.174285 0.253480 BFGS: 23 15:02:54 -593.210499 0.241800 BFGS: 24 15:02:55 -593.246374 0.229863 BFGS: 25 15:02:56 -593.281714 0.217690 BFGS: 26 15:02:57 -593.316320 0.205296 BFGS: 27 15:02:58 -593.349989 0.192695 BFGS: 28 15:02:59 -593.382521 0.179898 BFGS: 29 15:02:59 -593.413718 0.166914 BFGS: 30 15:03:00 -593.443385 0.153752 BFGS: 31 15:03:00 -593.471338 0.140419 BFGS: 32 15:03:01 -593.497397 0.126920 BFGS: 33 15:03:02 -593.521390 0.113261 BFGS: 34 15:03:03 -593.543156 0.099444 BFGS: 35 15:03:03 -593.562535 0.085472 BFGS: 36 15:03:04 -593.579378 0.071344 BFGS: 37 15:03:04 -593.593536 0.057796 BFGS: 38 15:03:06 -593.604862 0.045404 BFGS: 39 15:03:07 -593.613200 0.032314 BFGS: 40 15:03:08 -593.618376 0.018371 BFGS: 41 15:03:10 -593.620146 0.003729 BFGS: 42 15:03:11 -593.620168 0.002974 BFGS: 43 15:03:12 -593.620207 0.000033 BFGS: 44 15:03:12 -593.620207 0.000013 BFGS: 45 15:03:13 -593.620207 0.000000 BFGS: 46 15:03:14 -593.620207 0.000000 Minimization converged after 46 steps. Maximum force component: 2.415463335857933e-09 eV/Angstrom Maximum stress component: 1.958818146683223e-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 = [[0.00000000e+00 1.47581748e-33 2.91107838e-33] [7.03541206e-34 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.61425406e-33] [5.00000000e-01 0.00000000e+00 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([[14.555543613973516, -1.3832740170915756e-32, 3.334063950476187e-33], [-5.7811865344062085e-33, 14.555543613973516, 1.727185310183994e-18], [-3.4215716843613066e-33, 1.7271853101840013e-18, 14.555543613973516]]) forces = [[ 2.39214569e-31 1.94361837e-31 -4.48527317e-32] [-2.69116390e-31 -1.64460016e-31 4.48527317e-32] [-5.98036422e-32 3.58821853e-31 -1.94361837e-31] [-2.76591845e-31 1.64460016e-31 -2.99018211e-32] [ 1.19607284e-31 -4.78429138e-31 -1.42033650e-31] [ 1.19607284e-31 2.39214569e-31 1.19607284e-31] [-1.49509106e-31 -1.19607284e-31 -3.83117083e-31] [-1.19607284e-31 1.19607284e-31 -2.39214569e-31] [ 2.41546334e-09 2.41546334e-09 2.41546334e-09] [-2.41546334e-09 -2.41546334e-09 2.41546334e-09] [-2.41546334e-09 2.41546334e-09 -2.41546334e-09] [ 2.41546334e-09 -2.41546334e-09 -2.41546334e-09] [ 2.41546334e-09 2.41546334e-09 -2.41546334e-09] [-2.41546334e-09 -2.41546334e-09 -2.41546334e-09] [ 2.41546334e-09 -2.41546334e-09 2.41546334e-09] [-2.41546334e-09 2.41546334e-09 2.41546334e-09] [ 2.41546334e-09 2.41546334e-09 -2.41546334e-09] [ 2.41546334e-09 -2.41546334e-09 2.41546334e-09] [-2.41546334e-09 2.41546334e-09 2.41546334e-09] [-2.41546334e-09 -2.41546334e-09 2.41546334e-09] [-2.41546334e-09 2.41546334e-09 -2.41546334e-09] [ 2.41546334e-09 -2.41546334e-09 -2.41546334e-09] [ 2.41546334e-09 2.41546334e-09 2.41546334e-09] [-2.41546334e-09 -2.41546334e-09 2.41546334e-09] [-2.41546334e-09 2.41546334e-09 -2.41546334e-09] [ 2.41546334e-09 2.41546334e-09 -2.41546334e-09] [-2.41546334e-09 -2.41546334e-09 -2.41546334e-09] [ 2.41546334e-09 -2.41546334e-09 2.41546334e-09] [ 2.41546334e-09 2.41546334e-09 -2.41546334e-09] [ 2.41546334e-09 -2.41546334e-09 2.41546334e-09] [-2.41546334e-09 -2.41546334e-09 2.41546334e-09] [-2.41546334e-09 2.41546334e-09 -2.41546334e-09] [ 2.41546334e-09 2.41546334e-09 2.41546334e-09] [ 2.41546334e-09 -2.41546334e-09 -2.41546334e-09] [-2.41546334e-09 -2.41546334e-09 -2.41546334e-09] [-2.41546334e-09 2.41546334e-09 2.41546334e-09] [-2.41546334e-09 2.41546334e-09 2.41546334e-09] [ 2.41546334e-09 -2.41546334e-09 -2.41546334e-09] [ 2.41546334e-09 2.41546334e-09 2.41546334e-09] [-2.41546334e-09 -2.41546334e-09 -2.41546334e-09] [-1.16805753e-10 -1.16805753e-10 2.26454820e-10] [ 1.16805753e-10 1.16805753e-10 2.26454820e-10] [ 1.16805753e-10 -1.16805753e-10 -2.26454820e-10] [-1.16805753e-10 1.16805753e-10 -2.26454820e-10] [ 2.26454820e-10 -1.16805753e-10 -1.16805753e-10] [ 2.26454820e-10 1.16805753e-10 1.16805753e-10] [-2.26454820e-10 1.16805753e-10 -1.16805753e-10] [-2.26454820e-10 -1.16805753e-10 1.16805753e-10] [-1.16805753e-10 2.26454820e-10 -1.16805753e-10] [ 1.16805753e-10 2.26454820e-10 1.16805753e-10] [-1.16805753e-10 -2.26454820e-10 1.16805753e-10] [ 1.16805753e-10 -2.26454820e-10 -1.16805753e-10] [-1.16805753e-10 -1.16805753e-10 -2.26454820e-10] [ 1.16805753e-10 1.16805753e-10 -2.26454820e-10] [-1.16805753e-10 1.16805753e-10 2.26454820e-10] [ 1.16805753e-10 -1.16805753e-10 2.26454820e-10] [-1.16805753e-10 2.26454820e-10 1.16805753e-10] [ 1.16805753e-10 2.26454820e-10 -1.16805753e-10] [ 1.16805753e-10 -2.26454820e-10 1.16805753e-10] [-1.16805753e-10 -2.26454820e-10 -1.16805753e-10] [ 2.26454820e-10 -1.16805753e-10 1.16805753e-10] [ 2.26454820e-10 1.16805753e-10 -1.16805753e-10] [-2.26454820e-10 -1.16805753e-10 -1.16805753e-10] [-2.26454820e-10 1.16805753e-10 1.16805753e-10] [-1.16805753e-10 -1.16805753e-10 -2.26454820e-10] [-1.16805753e-10 1.16805753e-10 2.26454820e-10] [ 1.16805753e-10 -1.16805753e-10 2.26454820e-10] [-2.26454820e-10 -1.16805753e-10 -1.16805753e-10] [ 2.26454820e-10 -1.16805753e-10 1.16805753e-10] [ 2.26454820e-10 1.16805753e-10 -1.16805753e-10] [-1.16805753e-10 -2.26454820e-10 -1.16805753e-10] [ 1.16805753e-10 2.26454820e-10 -1.16805753e-10] [-1.16805753e-10 2.26454820e-10 1.16805753e-10] [ 1.16805753e-10 1.16805753e-10 2.26454820e-10] [ 1.16805753e-10 -1.16805753e-10 -2.26454820e-10] [-1.16805753e-10 1.16805753e-10 -2.26454820e-10] [ 1.16805753e-10 -2.26454820e-10 -1.16805753e-10] [-1.16805753e-10 -2.26454820e-10 1.16805753e-10] [ 1.16805753e-10 2.26454820e-10 1.16805753e-10] [-2.26454820e-10 1.16805753e-10 -1.16805753e-10] [-2.26454820e-10 -1.16805753e-10 1.16805753e-10] [ 2.26454820e-10 1.16805753e-10 1.16805753e-10] [-1.16805753e-10 -1.16805753e-10 2.26454820e-10] [ 1.16805753e-10 1.16805753e-10 2.26454820e-10] [ 1.16805753e-10 -1.16805753e-10 -2.26454820e-10] [ 2.26454820e-10 -1.16805753e-10 -1.16805753e-10] [-2.26454820e-10 1.16805753e-10 -1.16805753e-10] [-2.26454820e-10 -1.16805753e-10 1.16805753e-10] [-1.16805753e-10 2.26454820e-10 -1.16805753e-10] [ 1.16805753e-10 2.26454820e-10 1.16805753e-10] [ 1.16805753e-10 -2.26454820e-10 -1.16805753e-10] [-1.16805753e-10 -1.16805753e-10 -2.26454820e-10] [ 1.16805753e-10 1.16805753e-10 -2.26454820e-10] [-1.16805753e-10 1.16805753e-10 2.26454820e-10] [-1.16805753e-10 2.26454820e-10 1.16805753e-10] [ 1.16805753e-10 -2.26454820e-10 1.16805753e-10] [-1.16805753e-10 -2.26454820e-10 -1.16805753e-10] [ 2.26454820e-10 -1.16805753e-10 1.16805753e-10] [ 2.26454820e-10 1.16805753e-10 -1.16805753e-10] [-2.26454820e-10 1.16805753e-10 1.16805753e-10] [-1.16805753e-10 -1.16805753e-10 -2.26454820e-10] [-1.16805753e-10 1.16805753e-10 2.26454820e-10] [ 2.26454820e-10 -1.16805753e-10 1.16805753e-10] [ 2.26454820e-10 1.16805753e-10 -1.16805753e-10] [-1.16805753e-10 -2.26454820e-10 -1.16805753e-10] [-1.16805753e-10 2.26454820e-10 1.16805753e-10] [ 1.16805753e-10 1.16805753e-10 2.26454820e-10] [ 1.16805753e-10 -1.16805753e-10 -2.26454820e-10] [ 1.16805753e-10 -2.26454820e-10 -1.16805753e-10] [ 1.16805753e-10 2.26454820e-10 1.16805753e-10] [-2.26454820e-10 1.16805753e-10 -1.16805753e-10] [-2.26454820e-10 -1.16805753e-10 1.16805753e-10] [-1.16805753e-10 -1.16805753e-10 2.26454820e-10] [-1.16805753e-10 1.16805753e-10 -2.26454820e-10] [ 2.26454820e-10 -1.16805753e-10 -1.16805753e-10] [ 2.26454820e-10 1.16805753e-10 1.16805753e-10] [-1.16805753e-10 2.26454820e-10 -1.16805753e-10] [-1.16805753e-10 -2.26454820e-10 1.16805753e-10] [ 1.16805753e-10 1.16805753e-10 -2.26454820e-10] [ 1.16805753e-10 -1.16805753e-10 2.26454820e-10] [ 1.16805753e-10 2.26454820e-10 -1.16805753e-10] [ 1.16805753e-10 -2.26454820e-10 1.16805753e-10] [-2.26454820e-10 -1.16805753e-10 -1.16805753e-10] [-2.26454820e-10 1.16805753e-10 1.16805753e-10] [ 1.16805753e-10 -1.16805753e-10 2.26454820e-10] [-2.26454820e-10 -1.16805753e-10 -1.16805753e-10] [ 1.16805753e-10 2.26454820e-10 -1.16805753e-10] [-1.16805753e-10 1.16805753e-10 -2.26454820e-10] [-1.16805753e-10 -2.26454820e-10 1.16805753e-10] [ 2.26454820e-10 1.16805753e-10 1.16805753e-10] [-1.16805753e-10 -1.16805753e-10 2.26454820e-10] [ 2.26454820e-10 -1.16805753e-10 -1.16805753e-10] [-1.16805753e-10 2.26454820e-10 -1.16805753e-10] [ 1.16805753e-10 1.16805753e-10 -2.26454820e-10] [ 1.16805753e-10 -2.26454820e-10 1.16805753e-10] [-2.26454820e-10 1.16805753e-10 1.16805753e-10]] stress = [1.95881815e-12 1.95881815e-12 1.95881815e-12 2.23595320e-30 1.19868700e-62 5.44447113e-62] energy per atom = -4.364854463333326 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0