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: Tersoff_LAMMPS_Tersoff_1990_SiC__MO_444207127575_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 18:07:23 -523.890386 1.617164 BFGS: 1 18:07:24 -525.213758 1.598453 BFGS: 2 18:07:25 -527.902775 1.559831 BFGS: 3 18:07:26 -530.435080 1.523944 BFGS: 4 18:07:26 -532.855729 1.489976 BFGS: 5 18:07:27 -535.191978 1.456856 BFGS: 6 18:07:28 -537.459489 1.423258 BFGS: 7 18:07:29 -539.665746 1.387632 BFGS: 8 18:07:31 -541.812039 1.348255 BFGS: 9 18:07:32 -543.894658 1.303304 BFGS: 10 18:07:33 -545.905709 1.250945 BFGS: 11 18:07:34 -547.833745 1.189425 BFGS: 12 18:07:35 -549.664342 1.117163 BFGS: 13 18:07:36 -551.380654 1.032845 BFGS: 14 18:07:37 -552.963972 0.935496 BFGS: 15 18:07:38 -554.394280 0.824537 BFGS: 16 18:07:39 -555.650791 0.699831 BFGS: 17 18:07:40 -556.712452 0.561711 BFGS: 18 18:07:41 -557.558396 0.411021 BFGS: 19 18:07:42 -558.168338 0.253118 BFGS: 20 18:07:43 -558.522902 0.177363 BFGS: 21 18:07:43 -558.615455 0.138531 BFGS: 22 18:07:44 -558.632221 0.136993 BFGS: 23 18:07:45 -558.649242 0.125626 BFGS: 24 18:07:46 -558.650294 0.123843 BFGS: 25 18:07:47 -558.655679 0.116248 BFGS: 26 18:07:48 -558.660574 0.111641 BFGS: 27 18:07:48 -558.667311 0.107933 BFGS: 28 18:07:49 -558.674159 0.105832 BFGS: 29 18:07:50 -558.684179 0.102053 BFGS: 30 18:07:51 -558.695153 0.096199 BFGS: 31 18:07:52 -558.706954 0.088608 BFGS: 32 18:07:53 -558.719118 0.079700 BFGS: 33 18:07:54 -558.731132 0.069763 BFGS: 34 18:07:55 -558.742467 0.058992 BFGS: 35 18:07:56 -558.752606 0.047528 BFGS: 36 18:07:57 -558.761070 0.035468 BFGS: 37 18:07:57 -558.767425 0.022861 BFGS: 38 18:07:58 -558.771259 0.009686 BFGS: 39 18:07:59 -558.772197 0.001689 BFGS: 40 18:07:59 -558.772209 0.000952 BFGS: 41 18:08:00 -558.772216 0.000004 BFGS: 42 18:08:00 -558.772216 0.000001 BFGS: 43 18:08:01 -558.772216 0.000000 BFGS: 44 18:08:02 -558.772216 0.000000 Minimization converged after 44 steps. Maximum force component: 2.423811722823687e-09 eV/Angstrom Maximum stress component: 1.3433624047226613e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', '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 3.40014232e-33 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 2.26170584e-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] [8.49615498e-01 8.49615498e-01 8.49615498e-01] [1.50384502e-01 6.50384502e-01 3.49615498e-01] [6.50384502e-01 3.49615498e-01 1.50384502e-01] [3.49615498e-01 1.50384502e-01 6.50384502e-01] [5.99615498e-01 9.96154985e-02 9.00384502e-01] [4.00384502e-01 4.00384502e-01 4.00384502e-01] [9.96154985e-02 9.00384502e-01 5.99615498e-01] [9.00384502e-01 5.99615498e-01 9.96154985e-02] [9.96154985e-02 5.99615498e-01 9.00384502e-01] [5.99615498e-01 9.00384502e-01 9.96154985e-02] [9.00384502e-01 9.96154985e-02 5.99615498e-01] [6.50384502e-01 1.50384502e-01 3.49615498e-01] [1.50384502e-01 3.49615498e-01 6.50384502e-01] [3.49615498e-01 6.50384502e-01 1.50384502e-01] [8.49615498e-01 3.49615498e-01 3.49615498e-01] [1.50384502e-01 1.50384502e-01 8.49615498e-01] [6.50384502e-01 8.49615498e-01 6.50384502e-01] [5.99615498e-01 5.99615498e-01 4.00384502e-01] [4.00384502e-01 9.00384502e-01 9.00384502e-01] [9.96154985e-02 4.00384502e-01 9.96154985e-02] [9.96154985e-02 9.96154985e-02 4.00384502e-01] [5.99615498e-01 4.00384502e-01 5.99615498e-01] [6.50384502e-01 6.50384502e-01 8.49615498e-01] [1.50384502e-01 8.49615498e-01 1.50384502e-01] [3.49615498e-01 8.49615498e-01 3.49615498e-01] [8.49615498e-01 1.50384502e-01 1.50384502e-01] [9.00384502e-01 4.00384502e-01 9.00384502e-01] [4.00384502e-01 5.99615498e-01 5.99615498e-01] [4.00384502e-01 9.96154985e-02 9.96154985e-02] [8.49615498e-01 6.50384502e-01 6.50384502e-01] [3.49615498e-01 3.49615498e-01 8.49615498e-01] [9.00384502e-01 9.00384502e-01 4.00384502e-01] [4.42868500e-01 4.42868500e-01 2.53866814e-01] [5.57131500e-01 5.71314997e-02 7.53866814e-01] [5.71314997e-02 9.42868500e-01 7.46133186e-01] [9.42868500e-01 5.57131500e-01 2.46133186e-01] [2.53866814e-01 4.42868500e-01 4.42868500e-01] [7.53866814e-01 5.57131500e-01 5.71314997e-02] [7.46133186e-01 5.71314997e-02 9.42868500e-01] [2.46133186e-01 9.42868500e-01 5.57131500e-01] [4.42868500e-01 2.53866814e-01 4.42868500e-01] [5.71314997e-02 7.53866814e-01 5.57131500e-01] [9.42868500e-01 7.46133186e-01 5.71314997e-02] [5.57131500e-01 2.46133186e-01 9.42868500e-01] [1.92868500e-01 6.92868500e-01 4.96133186e-01] [8.07131500e-01 8.07131500e-01 9.96133186e-01] [6.92868500e-01 3.07131500e-01 3.86681405e-03] [3.07131500e-01 1.92868500e-01 5.03866814e-01] [1.92868500e-01 5.03866814e-01 3.07131500e-01] [3.07131500e-01 3.86681405e-03 6.92868500e-01] [8.07131500e-01 9.96133186e-01 8.07131500e-01] [6.92868500e-01 4.96133186e-01 1.92868500e-01] [3.86681405e-03 6.92868500e-01 3.07131500e-01] [5.03866814e-01 3.07131500e-01 1.92868500e-01] [4.96133186e-01 1.92868500e-01 6.92868500e-01] [9.96133186e-01 8.07131500e-01 8.07131500e-01] [6.92868500e-01 1.92868500e-01 4.96133186e-01] [1.92868500e-01 3.07131500e-01 5.03866814e-01] [3.07131500e-01 6.92868500e-01 3.86681405e-03] [4.96133186e-01 6.92868500e-01 1.92868500e-01] [5.03866814e-01 1.92868500e-01 3.07131500e-01] [3.86681405e-03 3.07131500e-01 6.92868500e-01] [1.92868500e-01 4.96133186e-01 6.92868500e-01] [3.07131500e-01 5.03866814e-01 1.92868500e-01] [6.92868500e-01 3.86681405e-03 3.07131500e-01] [5.71314997e-02 5.57131500e-01 7.53866814e-01] [5.57131500e-01 9.42868500e-01 2.46133186e-01] [9.42868500e-01 5.71314997e-02 7.46133186e-01] [5.71314997e-02 7.46133186e-01 9.42868500e-01] [9.42868500e-01 2.46133186e-01 5.57131500e-01] [5.57131500e-01 7.53866814e-01 5.71314997e-02] [2.46133186e-01 5.57131500e-01 9.42868500e-01] [7.46133186e-01 9.42868500e-01 5.71314997e-02] [7.53866814e-01 5.71314997e-02 5.57131500e-01] [4.42868500e-01 9.42868500e-01 7.53866814e-01] [5.57131500e-01 5.57131500e-01 2.53866814e-01] [5.71314997e-02 4.42868500e-01 2.46133186e-01] [2.53866814e-01 9.42868500e-01 9.42868500e-01] [7.46133186e-01 5.57131500e-01 4.42868500e-01] [2.46133186e-01 4.42868500e-01 5.71314997e-02] [4.42868500e-01 7.53866814e-01 9.42868500e-01] [5.71314997e-02 2.53866814e-01 5.71314997e-02] [5.57131500e-01 7.46133186e-01 4.42868500e-01] [1.92868500e-01 1.92868500e-01 9.96133186e-01] [8.07131500e-01 3.07131500e-01 4.96133186e-01] [6.92868500e-01 8.07131500e-01 5.03866814e-01] [1.92868500e-01 3.86681405e-03 8.07131500e-01] [8.07131500e-01 4.96133186e-01 3.07131500e-01] [6.92868500e-01 9.96133186e-01 6.92868500e-01] [3.86681405e-03 1.92868500e-01 8.07131500e-01] [5.03866814e-01 8.07131500e-01 6.92868500e-01] [9.96133186e-01 3.07131500e-01 3.07131500e-01] [6.92868500e-01 6.92868500e-01 9.96133186e-01] [1.92868500e-01 8.07131500e-01 3.86681405e-03] [5.03866814e-01 6.92868500e-01 8.07131500e-01] [3.86681405e-03 8.07131500e-01 1.92868500e-01] [1.92868500e-01 9.96133186e-01 1.92868500e-01] [6.92868500e-01 5.03866814e-01 8.07131500e-01] [5.71314997e-02 5.71314997e-02 2.53866814e-01] [5.57131500e-01 4.42868500e-01 7.46133186e-01] [5.71314997e-02 2.46133186e-01 4.42868500e-01] [5.57131500e-01 2.53866814e-01 5.57131500e-01] [2.46133186e-01 5.71314997e-02 4.42868500e-01] [7.46133186e-01 4.42868500e-01 5.57131500e-01] [9.42868500e-01 4.42868500e-01 7.53866814e-01] [4.42868500e-01 5.57131500e-01 7.46133186e-01] [7.53866814e-01 4.42868500e-01 9.42868500e-01] [2.53866814e-01 5.57131500e-01 5.57131500e-01] [9.42868500e-01 2.53866814e-01 9.42868500e-01] [4.42868500e-01 7.46133186e-01 5.57131500e-01] [3.07131500e-01 8.07131500e-01 4.96133186e-01] [8.07131500e-01 1.92868500e-01 3.86681405e-03] [8.07131500e-01 3.86681405e-03 1.92868500e-01] [3.07131500e-01 9.96133186e-01 3.07131500e-01] [9.96133186e-01 1.92868500e-01 1.92868500e-01] [4.96133186e-01 8.07131500e-01 3.07131500e-01] [8.07131500e-01 6.92868500e-01 5.03866814e-01] [9.96133186e-01 6.92868500e-01 6.92868500e-01] [8.07131500e-01 5.03866814e-01 6.92868500e-01] [4.42868500e-01 5.71314997e-02 2.46133186e-01] [4.42868500e-01 2.46133186e-01 5.71314997e-02] [2.53866814e-01 5.71314997e-02 5.71314997e-02] [9.42868500e-01 9.42868500e-01 2.53866814e-01] [7.53866814e-01 9.42868500e-01 4.42868500e-01] [9.42868500e-01 7.53866814e-01 4.42868500e-01] [3.07131500e-01 3.07131500e-01 9.96133186e-01] [3.07131500e-01 4.96133186e-01 8.07131500e-01] [4.96133186e-01 3.07131500e-01 8.07131500e-01]] cellpar = Cell([[14.689041760671056, -2.7198383660342626e-32, -5.102978534732445e-34], [2.927698135510557e-33, 14.689041760671056, 1.4033962158809632e-18], [1.640571600104446e-34, 1.403396215880962e-18, 14.689041760671056]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 7.01438725e-10 7.01438725e-10 7.01438725e-10] [-7.01438725e-10 -7.01438725e-10 7.01438725e-10] [-7.01438725e-10 7.01438725e-10 -7.01438725e-10] [ 7.01438725e-10 -7.01438725e-10 -7.01438725e-10] [ 7.01438725e-10 7.01438725e-10 -7.01438725e-10] [-7.01438725e-10 -7.01438725e-10 -7.01438725e-10] [ 7.01438725e-10 -7.01438725e-10 7.01438725e-10] [-7.01438725e-10 7.01438725e-10 7.01438725e-10] [ 7.01438725e-10 7.01438725e-10 -7.01438725e-10] [ 7.01438725e-10 -7.01438725e-10 7.01438725e-10] [-7.01438725e-10 7.01438725e-10 7.01438725e-10] [-7.01438725e-10 -7.01438725e-10 7.01438725e-10] [-7.01438725e-10 7.01438725e-10 -7.01438725e-10] [ 7.01438725e-10 -7.01438725e-10 -7.01438725e-10] [ 7.01438725e-10 7.01438725e-10 7.01438725e-10] [-7.01438725e-10 -7.01438725e-10 7.01438725e-10] [-7.01438725e-10 7.01438725e-10 -7.01438725e-10] [ 7.01438725e-10 7.01438725e-10 -7.01438725e-10] [-7.01438725e-10 -7.01438725e-10 -7.01438725e-10] [ 7.01438725e-10 -7.01438725e-10 7.01438725e-10] [ 7.01438725e-10 7.01438725e-10 -7.01438725e-10] [ 7.01438725e-10 -7.01438725e-10 7.01438725e-10] [-7.01438725e-10 -7.01438725e-10 7.01438725e-10] [-7.01438725e-10 7.01438725e-10 -7.01438725e-10] [ 7.01438725e-10 7.01438725e-10 7.01438725e-10] [ 7.01438725e-10 -7.01438725e-10 -7.01438725e-10] [-7.01438725e-10 -7.01438725e-10 -7.01438725e-10] [-7.01438725e-10 7.01438725e-10 7.01438725e-10] [-7.01438725e-10 7.01438725e-10 7.01438725e-10] [ 7.01438725e-10 -7.01438725e-10 -7.01438725e-10] [ 7.01438725e-10 7.01438725e-10 7.01438725e-10] [-7.01438725e-10 -7.01438725e-10 -7.01438725e-10] [-2.42381172e-09 -2.42381172e-09 -1.13433768e-09] [ 2.42381172e-09 2.42381172e-09 -1.13433768e-09] [ 2.42381172e-09 -2.42381172e-09 1.13433768e-09] [-2.42381172e-09 2.42381172e-09 1.13433768e-09] [-1.13433768e-09 -2.42381172e-09 -2.42381172e-09] [-1.13433768e-09 2.42381172e-09 2.42381172e-09] [ 1.13433768e-09 2.42381172e-09 -2.42381172e-09] [ 1.13433768e-09 -2.42381172e-09 2.42381172e-09] [-2.42381172e-09 -1.13433768e-09 -2.42381172e-09] [ 2.42381172e-09 -1.13433768e-09 2.42381172e-09] [-2.42381172e-09 1.13433768e-09 2.42381172e-09] [ 2.42381172e-09 1.13433768e-09 -2.42381172e-09] [-2.42381172e-09 -2.42381172e-09 1.13433768e-09] [ 2.42381172e-09 2.42381172e-09 1.13433768e-09] [-2.42381172e-09 2.42381172e-09 -1.13433768e-09] [ 2.42381172e-09 -2.42381172e-09 -1.13433768e-09] [-2.42381172e-09 -1.13433768e-09 2.42381172e-09] [ 2.42381172e-09 -1.13433768e-09 -2.42381172e-09] [ 2.42381172e-09 1.13433768e-09 2.42381172e-09] [-2.42381172e-09 1.13433768e-09 -2.42381172e-09] [-1.13433768e-09 -2.42381172e-09 2.42381172e-09] [-1.13433768e-09 2.42381172e-09 -2.42381172e-09] [ 1.13433768e-09 -2.42381172e-09 -2.42381172e-09] [ 1.13433768e-09 2.42381172e-09 2.42381172e-09] [-2.42381172e-09 -2.42381172e-09 1.13433768e-09] [-2.42381172e-09 2.42381172e-09 -1.13433768e-09] [ 2.42381172e-09 -2.42381172e-09 -1.13433768e-09] [ 1.13433768e-09 -2.42381172e-09 -2.42381172e-09] [-1.13433768e-09 -2.42381172e-09 2.42381172e-09] [-1.13433768e-09 2.42381172e-09 -2.42381172e-09] [-2.42381172e-09 1.13433768e-09 -2.42381172e-09] [ 2.42381172e-09 -1.13433768e-09 -2.42381172e-09] [-2.42381172e-09 -1.13433768e-09 2.42381172e-09] [ 2.42381172e-09 2.42381172e-09 -1.13433768e-09] [ 2.42381172e-09 -2.42381172e-09 1.13433768e-09] [-2.42381172e-09 2.42381172e-09 1.13433768e-09] [ 2.42381172e-09 1.13433768e-09 -2.42381172e-09] [-2.42381172e-09 1.13433768e-09 2.42381172e-09] [ 2.42381172e-09 -1.13433768e-09 2.42381172e-09] [ 1.13433768e-09 2.42381172e-09 -2.42381172e-09] [ 1.13433768e-09 -2.42381172e-09 2.42381172e-09] [-1.13433768e-09 2.42381172e-09 2.42381172e-09] [-2.42381172e-09 -2.42381172e-09 -1.13433768e-09] [ 2.42381172e-09 2.42381172e-09 -1.13433768e-09] [ 2.42381172e-09 -2.42381172e-09 1.13433768e-09] [-1.13433768e-09 -2.42381172e-09 -2.42381172e-09] [ 1.13433768e-09 2.42381172e-09 -2.42381172e-09] [ 1.13433768e-09 -2.42381172e-09 2.42381172e-09] [-2.42381172e-09 -1.13433768e-09 -2.42381172e-09] [ 2.42381172e-09 -1.13433768e-09 2.42381172e-09] [ 2.42381172e-09 1.13433768e-09 -2.42381172e-09] [-2.42381172e-09 -2.42381172e-09 1.13433768e-09] [ 2.42381172e-09 2.42381172e-09 1.13433768e-09] [-2.42381172e-09 2.42381172e-09 -1.13433768e-09] [-2.42381172e-09 -1.13433768e-09 2.42381172e-09] [ 2.42381172e-09 1.13433768e-09 2.42381172e-09] [-2.42381172e-09 1.13433768e-09 -2.42381172e-09] [-1.13433768e-09 -2.42381172e-09 2.42381172e-09] [-1.13433768e-09 2.42381172e-09 -2.42381172e-09] [ 1.13433768e-09 2.42381172e-09 2.42381172e-09] [-2.42381172e-09 -2.42381172e-09 1.13433768e-09] [-2.42381172e-09 2.42381172e-09 -1.13433768e-09] [-1.13433768e-09 -2.42381172e-09 2.42381172e-09] [-1.13433768e-09 2.42381172e-09 -2.42381172e-09] [-2.42381172e-09 1.13433768e-09 -2.42381172e-09] [-2.42381172e-09 -1.13433768e-09 2.42381172e-09] [ 2.42381172e-09 2.42381172e-09 -1.13433768e-09] [ 2.42381172e-09 -2.42381172e-09 1.13433768e-09] [ 2.42381172e-09 1.13433768e-09 -2.42381172e-09] [ 2.42381172e-09 -1.13433768e-09 2.42381172e-09] [ 1.13433768e-09 2.42381172e-09 -2.42381172e-09] [ 1.13433768e-09 -2.42381172e-09 2.42381172e-09] [-2.42381172e-09 -2.42381172e-09 -1.13433768e-09] [-2.42381172e-09 2.42381172e-09 1.13433768e-09] [-1.13433768e-09 -2.42381172e-09 -2.42381172e-09] [-1.13433768e-09 2.42381172e-09 2.42381172e-09] [-2.42381172e-09 -1.13433768e-09 -2.42381172e-09] [-2.42381172e-09 1.13433768e-09 2.42381172e-09] [ 2.42381172e-09 2.42381172e-09 1.13433768e-09] [ 2.42381172e-09 -2.42381172e-09 -1.13433768e-09] [ 2.42381172e-09 -1.13433768e-09 -2.42381172e-09] [ 2.42381172e-09 1.13433768e-09 2.42381172e-09] [ 1.13433768e-09 -2.42381172e-09 -2.42381172e-09] [ 1.13433768e-09 2.42381172e-09 2.42381172e-09] [ 2.42381172e-09 -2.42381172e-09 -1.13433768e-09] [ 1.13433768e-09 -2.42381172e-09 -2.42381172e-09] [ 2.42381172e-09 -1.13433768e-09 -2.42381172e-09] [-2.42381172e-09 2.42381172e-09 1.13433768e-09] [-2.42381172e-09 1.13433768e-09 2.42381172e-09] [-1.13433768e-09 2.42381172e-09 2.42381172e-09] [-2.42381172e-09 -2.42381172e-09 -1.13433768e-09] [-1.13433768e-09 -2.42381172e-09 -2.42381172e-09] [-2.42381172e-09 -1.13433768e-09 -2.42381172e-09] [ 2.42381172e-09 2.42381172e-09 1.13433768e-09] [ 2.42381172e-09 1.13433768e-09 2.42381172e-09] [ 1.13433768e-09 2.42381172e-09 2.42381172e-09]] stress = [ 1.34336240e-10 1.34336240e-10 1.34336240e-10 -4.22067703e-29 -3.04671799e-34 4.84271019e-52] energy per atom = -4.108619231888747 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0