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_1988T2_Si__MO_245095684871_004 ==== 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 15:02:39 -594.358635 1.168236 BFGS: 1 15:02:39 -595.018184 0.967875 BFGS: 2 15:02:40 -596.645646 0.981478 BFGS: 3 15:02:41 -598.115850 0.957981 BFGS: 4 15:02:43 -599.471113 0.873420 BFGS: 5 15:02:44 -600.690449 0.768619 BFGS: 6 15:02:45 -601.744924 0.899196 BFGS: 7 15:02:46 -602.638681 0.959105 BFGS: 8 15:02:48 -603.483509 0.888811 BFGS: 9 15:02:50 -604.420887 0.606195 BFGS: 10 15:02:52 -605.237068 0.444706 BFGS: 11 15:02:53 -605.357372 0.417329 BFGS: 12 15:02:54 -605.368118 0.412183 BFGS: 13 15:02:54 -605.400467 0.399975 BFGS: 14 15:02:55 -605.442969 0.388405 BFGS: 15 15:02:55 -605.487600 0.379322 BFGS: 16 15:02:56 -605.534507 0.371377 BFGS: 17 15:02:57 -605.582815 0.363935 BFGS: 18 15:02:58 -605.631718 0.356644 BFGS: 19 15:02:59 -605.680602 0.349290 BFGS: 20 15:02:59 -605.729042 0.341750 BFGS: 21 15:03:00 -605.776765 0.333950 BFGS: 22 15:03:00 -605.823610 0.325858 BFGS: 23 15:03:00 -605.869491 0.317462 BFGS: 24 15:03:01 -605.914362 0.308763 BFGS: 25 15:03:02 -605.958200 0.299771 BFGS: 26 15:03:03 -606.000991 0.290499 BFGS: 27 15:03:03 -606.042722 0.280959 BFGS: 28 15:03:04 -606.083378 0.271166 BFGS: 29 15:03:04 -606.122936 0.261133 BFGS: 30 15:03:05 -606.161368 0.250871 BFGS: 31 15:03:06 -606.198640 0.240393 BFGS: 32 15:03:06 -606.234713 0.229706 BFGS: 33 15:03:07 -606.269541 0.218821 BFGS: 34 15:03:09 -606.303075 0.207745 BFGS: 35 15:03:10 -606.335261 0.196484 BFGS: 36 15:03:12 -606.366041 0.185045 BFGS: 37 15:03:13 -606.395354 0.173432 BFGS: 38 15:03:14 -606.423139 0.161649 BFGS: 39 15:03:15 -606.449330 0.149700 BFGS: 40 15:03:17 -606.473858 0.137587 BFGS: 41 15:03:19 -606.496655 0.125312 BFGS: 42 15:03:20 -606.517649 0.112876 BFGS: 43 15:03:21 -606.536765 0.100277 BFGS: 44 15:03:22 -606.553928 0.087515 BFGS: 45 15:03:23 -606.569057 0.074585 BFGS: 46 15:03:25 -606.582068 0.061480 BFGS: 47 15:03:26 -606.592869 0.048191 BFGS: 48 15:03:26 -606.601358 0.034767 BFGS: 49 15:03:27 -606.607416 0.025170 BFGS: 50 15:03:28 -606.610887 0.014725 BFGS: 51 15:03:29 -606.611667 0.007036 BFGS: 52 15:03:30 -606.611752 0.005574 BFGS: 53 15:03:32 -606.611954 0.000835 BFGS: 54 15:03:32 -606.611959 0.000155 BFGS: 55 15:03:33 -606.611959 0.000011 BFGS: 56 15:03:33 -606.611959 0.000005 BFGS: 57 15:03:34 -606.611959 0.000002 BFGS: 58 15:03:35 -606.611959 0.000000 BFGS: 59 15:03:36 -606.611959 0.000000 BFGS: 60 15:03:37 -606.611959 0.000000 Minimization converged after 60 steps. Maximum force component: 1.3416979292544182e-09 eV/Angstrom Maximum stress component: 1.8744239830432514e-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 = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 4.62473010e-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] [9.05215111e-01 9.05215111e-01 9.05215111e-01] [9.47848886e-02 5.94784889e-01 4.05215111e-01] [5.94784889e-01 4.05215111e-01 9.47848886e-02] [4.05215111e-01 9.47848886e-02 5.94784889e-01] [6.55215111e-01 1.55215111e-01 8.44784889e-01] [3.44784889e-01 3.44784889e-01 3.44784889e-01] [1.55215111e-01 8.44784889e-01 6.55215111e-01] [8.44784889e-01 6.55215111e-01 1.55215111e-01] [1.55215111e-01 6.55215111e-01 8.44784889e-01] [6.55215111e-01 8.44784889e-01 1.55215111e-01] [8.44784889e-01 1.55215111e-01 6.55215111e-01] [5.94784889e-01 9.47848886e-02 4.05215111e-01] [9.47848886e-02 4.05215111e-01 5.94784889e-01] [4.05215111e-01 5.94784889e-01 9.47848886e-02] [9.05215111e-01 4.05215111e-01 4.05215111e-01] [9.47848886e-02 9.47848886e-02 9.05215111e-01] [5.94784889e-01 9.05215111e-01 5.94784889e-01] [6.55215111e-01 6.55215111e-01 3.44784889e-01] [3.44784889e-01 8.44784889e-01 8.44784889e-01] [1.55215111e-01 3.44784889e-01 1.55215111e-01] [1.55215111e-01 1.55215111e-01 3.44784889e-01] [6.55215111e-01 3.44784889e-01 6.55215111e-01] [5.94784889e-01 5.94784889e-01 9.05215111e-01] [9.47848886e-02 9.05215111e-01 9.47848886e-02] [4.05215111e-01 9.05215111e-01 4.05215111e-01] [9.05215111e-01 9.47848886e-02 9.47848886e-02] [8.44784889e-01 3.44784889e-01 8.44784889e-01] [3.44784889e-01 6.55215111e-01 6.55215111e-01] [3.44784889e-01 1.55215111e-01 1.55215111e-01] [9.05215111e-01 5.94784889e-01 5.94784889e-01] [4.05215111e-01 4.05215111e-01 9.05215111e-01] [8.44784889e-01 8.44784889e-01 3.44784889e-01] [4.40604699e-01 4.40604699e-01 2.57696060e-01] [5.59395301e-01 5.93953013e-02 7.57696060e-01] [5.93953013e-02 9.40604699e-01 7.42303940e-01] [9.40604699e-01 5.59395301e-01 2.42303940e-01] [2.57696060e-01 4.40604699e-01 4.40604699e-01] [7.57696060e-01 5.59395301e-01 5.93953013e-02] [7.42303940e-01 5.93953013e-02 9.40604699e-01] [2.42303940e-01 9.40604699e-01 5.59395301e-01] [4.40604699e-01 2.57696060e-01 4.40604699e-01] [5.93953013e-02 7.57696060e-01 5.59395301e-01] [9.40604699e-01 7.42303940e-01 5.93953013e-02] [5.59395301e-01 2.42303940e-01 9.40604699e-01] [1.90604699e-01 6.90604699e-01 4.92303940e-01] [8.09395301e-01 8.09395301e-01 9.92303940e-01] [6.90604699e-01 3.09395301e-01 7.69606015e-03] [3.09395301e-01 1.90604699e-01 5.07696060e-01] [1.90604699e-01 5.07696060e-01 3.09395301e-01] [3.09395301e-01 7.69606015e-03 6.90604699e-01] [8.09395301e-01 9.92303940e-01 8.09395301e-01] [6.90604699e-01 4.92303940e-01 1.90604699e-01] [7.69606015e-03 6.90604699e-01 3.09395301e-01] [5.07696060e-01 3.09395301e-01 1.90604699e-01] [4.92303940e-01 1.90604699e-01 6.90604699e-01] [9.92303940e-01 8.09395301e-01 8.09395301e-01] [6.90604699e-01 1.90604699e-01 4.92303940e-01] [1.90604699e-01 3.09395301e-01 5.07696060e-01] [3.09395301e-01 6.90604699e-01 7.69606015e-03] [4.92303940e-01 6.90604699e-01 1.90604699e-01] [5.07696060e-01 1.90604699e-01 3.09395301e-01] [7.69606015e-03 3.09395301e-01 6.90604699e-01] [1.90604699e-01 4.92303940e-01 6.90604699e-01] [3.09395301e-01 5.07696060e-01 1.90604699e-01] [6.90604699e-01 7.69606015e-03 3.09395301e-01] [5.93953013e-02 5.59395301e-01 7.57696060e-01] [5.59395301e-01 9.40604699e-01 2.42303940e-01] [9.40604699e-01 5.93953013e-02 7.42303940e-01] [5.93953013e-02 7.42303940e-01 9.40604699e-01] [9.40604699e-01 2.42303940e-01 5.59395301e-01] [5.59395301e-01 7.57696060e-01 5.93953013e-02] [2.42303940e-01 5.59395301e-01 9.40604699e-01] [7.42303940e-01 9.40604699e-01 5.93953013e-02] [7.57696060e-01 5.93953013e-02 5.59395301e-01] [4.40604699e-01 9.40604699e-01 7.57696060e-01] [5.59395301e-01 5.59395301e-01 2.57696060e-01] [5.93953013e-02 4.40604699e-01 2.42303940e-01] [2.57696060e-01 9.40604699e-01 9.40604699e-01] [7.42303940e-01 5.59395301e-01 4.40604699e-01] [2.42303940e-01 4.40604699e-01 5.93953013e-02] [4.40604699e-01 7.57696060e-01 9.40604699e-01] [5.93953013e-02 2.57696060e-01 5.93953013e-02] [5.59395301e-01 7.42303940e-01 4.40604699e-01] [1.90604699e-01 1.90604699e-01 9.92303940e-01] [8.09395301e-01 3.09395301e-01 4.92303940e-01] [6.90604699e-01 8.09395301e-01 5.07696060e-01] [1.90604699e-01 7.69606015e-03 8.09395301e-01] [8.09395301e-01 4.92303940e-01 3.09395301e-01] [6.90604699e-01 9.92303940e-01 6.90604699e-01] [7.69606015e-03 1.90604699e-01 8.09395301e-01] [5.07696060e-01 8.09395301e-01 6.90604699e-01] [9.92303940e-01 3.09395301e-01 3.09395301e-01] [6.90604699e-01 6.90604699e-01 9.92303940e-01] [1.90604699e-01 8.09395301e-01 7.69606015e-03] [5.07696060e-01 6.90604699e-01 8.09395301e-01] [7.69606015e-03 8.09395301e-01 1.90604699e-01] [1.90604699e-01 9.92303940e-01 1.90604699e-01] [6.90604699e-01 5.07696060e-01 8.09395301e-01] [5.93953013e-02 5.93953013e-02 2.57696060e-01] [5.59395301e-01 4.40604699e-01 7.42303940e-01] [5.93953013e-02 2.42303940e-01 4.40604699e-01] [5.59395301e-01 2.57696060e-01 5.59395301e-01] [2.42303940e-01 5.93953013e-02 4.40604699e-01] [7.42303940e-01 4.40604699e-01 5.59395301e-01] [9.40604699e-01 4.40604699e-01 7.57696060e-01] [4.40604699e-01 5.59395301e-01 7.42303940e-01] [7.57696060e-01 4.40604699e-01 9.40604699e-01] [2.57696060e-01 5.59395301e-01 5.59395301e-01] [9.40604699e-01 2.57696060e-01 9.40604699e-01] [4.40604699e-01 7.42303940e-01 5.59395301e-01] [3.09395301e-01 8.09395301e-01 4.92303940e-01] [8.09395301e-01 1.90604699e-01 7.69606015e-03] [8.09395301e-01 7.69606015e-03 1.90604699e-01] [3.09395301e-01 9.92303940e-01 3.09395301e-01] [9.92303940e-01 1.90604699e-01 1.90604699e-01] [4.92303940e-01 8.09395301e-01 3.09395301e-01] [8.09395301e-01 6.90604699e-01 5.07696060e-01] [9.92303940e-01 6.90604699e-01 6.90604699e-01] [8.09395301e-01 5.07696060e-01 6.90604699e-01] [4.40604699e-01 5.93953013e-02 2.42303940e-01] [4.40604699e-01 2.42303940e-01 5.93953013e-02] [2.57696060e-01 5.93953013e-02 5.93953013e-02] [9.40604699e-01 9.40604699e-01 2.57696060e-01] [7.57696060e-01 9.40604699e-01 4.40604699e-01] [9.40604699e-01 7.57696060e-01 4.40604699e-01] [3.09395301e-01 3.09395301e-01 9.92303940e-01] [3.09395301e-01 4.92303940e-01 8.09395301e-01] [4.92303940e-01 3.09395301e-01 8.09395301e-01]] cellpar = Cell([[14.512989318644479, -6.09190627519248e-32, 5.708016330186872e-32], [-8.260787069257551e-33, 14.512989318644479, -1.4920438832449404e-18], [-4.6063599357167776e-32, -1.4920438832448787e-18, 14.512989318644479]]) forces = [[-3.85710911e-64 1.78886405e-31 8.94432023e-32] [ 1.19257603e-31 -2.38515206e-31 -1.19257603e-31] [ 4.17401611e-31 -2.08700805e-31 -8.94432023e-32] [ 4.17401611e-31 1.19257603e-31 -5.96288015e-32] [-1.19257603e-31 1.83908608e-50 -1.78886405e-31] [-4.77030412e-31 -1.19257603e-31 -1.78886405e-31] [-1.78886405e-31 5.96288015e-32 5.96288015e-32] [-1.78886405e-31 1.78886405e-31 1.19257603e-31] [-7.71735472e-10 -7.71735472e-10 -7.71735472e-10] [ 7.71735472e-10 7.71735472e-10 -7.71735472e-10] [ 7.71735472e-10 -7.71735472e-10 7.71735472e-10] [-7.71735472e-10 7.71735472e-10 7.71735472e-10] [-7.71735472e-10 -7.71735472e-10 7.71735472e-10] [ 7.71735472e-10 7.71735472e-10 7.71735472e-10] [-7.71735472e-10 7.71735472e-10 -7.71735472e-10] [ 7.71735472e-10 -7.71735472e-10 -7.71735472e-10] [-7.71735472e-10 -7.71735472e-10 7.71735472e-10] [-7.71735472e-10 7.71735472e-10 -7.71735472e-10] [ 7.71735472e-10 -7.71735472e-10 -7.71735472e-10] [ 7.71735472e-10 7.71735472e-10 -7.71735472e-10] [ 7.71735472e-10 -7.71735472e-10 7.71735472e-10] [-7.71735472e-10 7.71735472e-10 7.71735472e-10] [-7.71735472e-10 -7.71735472e-10 -7.71735472e-10] [ 7.71735472e-10 7.71735472e-10 -7.71735472e-10] [ 7.71735472e-10 -7.71735472e-10 7.71735472e-10] [-7.71735472e-10 -7.71735472e-10 7.71735472e-10] [ 7.71735472e-10 7.71735472e-10 7.71735472e-10] [-7.71735472e-10 7.71735472e-10 -7.71735472e-10] [-7.71735472e-10 -7.71735472e-10 7.71735472e-10] [-7.71735472e-10 7.71735472e-10 -7.71735472e-10] [ 7.71735472e-10 7.71735472e-10 -7.71735472e-10] [ 7.71735472e-10 -7.71735472e-10 7.71735472e-10] [-7.71735472e-10 -7.71735472e-10 -7.71735472e-10] [-7.71735472e-10 7.71735472e-10 7.71735472e-10] [ 7.71735472e-10 7.71735472e-10 7.71735472e-10] [ 7.71735472e-10 -7.71735472e-10 -7.71735472e-10] [ 7.71735472e-10 -7.71735472e-10 -7.71735472e-10] [-7.71735472e-10 7.71735472e-10 7.71735472e-10] [-7.71735472e-10 -7.71735472e-10 -7.71735472e-10] [ 7.71735472e-10 7.71735472e-10 7.71735472e-10] [-1.34169793e-09 -1.34169793e-09 -2.47286812e-11] [ 1.34169793e-09 1.34169793e-09 -2.47286812e-11] [ 1.34169793e-09 -1.34169793e-09 2.47286812e-11] [-1.34169793e-09 1.34169793e-09 2.47286812e-11] [-2.47286812e-11 -1.34169793e-09 -1.34169793e-09] [-2.47286812e-11 1.34169793e-09 1.34169793e-09] [ 2.47286812e-11 1.34169793e-09 -1.34169793e-09] [ 2.47286812e-11 -1.34169793e-09 1.34169793e-09] [-1.34169793e-09 -2.47286812e-11 -1.34169793e-09] [ 1.34169793e-09 -2.47286812e-11 1.34169793e-09] [-1.34169793e-09 2.47286812e-11 1.34169793e-09] [ 1.34169793e-09 2.47286812e-11 -1.34169793e-09] [-1.34169793e-09 -1.34169793e-09 2.47286812e-11] [ 1.34169793e-09 1.34169793e-09 2.47286812e-11] [-1.34169793e-09 1.34169793e-09 -2.47286812e-11] [ 1.34169793e-09 -1.34169793e-09 -2.47286812e-11] [-1.34169793e-09 -2.47286812e-11 1.34169793e-09] [ 1.34169793e-09 -2.47286812e-11 -1.34169793e-09] [ 1.34169793e-09 2.47286812e-11 1.34169793e-09] [-1.34169793e-09 2.47286812e-11 -1.34169793e-09] [-2.47286812e-11 -1.34169793e-09 1.34169793e-09] [-2.47286812e-11 1.34169793e-09 -1.34169793e-09] [ 2.47286812e-11 -1.34169793e-09 -1.34169793e-09] [ 2.47286812e-11 1.34169793e-09 1.34169793e-09] [-1.34169793e-09 -1.34169793e-09 2.47286812e-11] [-1.34169793e-09 1.34169793e-09 -2.47286812e-11] [ 1.34169793e-09 -1.34169793e-09 -2.47286812e-11] [ 2.47286812e-11 -1.34169793e-09 -1.34169793e-09] [-2.47286812e-11 -1.34169793e-09 1.34169793e-09] [-2.47286812e-11 1.34169793e-09 -1.34169793e-09] [-1.34169793e-09 2.47286812e-11 -1.34169793e-09] [ 1.34169793e-09 -2.47286812e-11 -1.34169793e-09] [-1.34169793e-09 -2.47286812e-11 1.34169793e-09] [ 1.34169793e-09 1.34169793e-09 -2.47286812e-11] [ 1.34169793e-09 -1.34169793e-09 2.47286812e-11] [-1.34169793e-09 1.34169793e-09 2.47286812e-11] [ 1.34169793e-09 2.47286812e-11 -1.34169793e-09] [-1.34169793e-09 2.47286812e-11 1.34169793e-09] [ 1.34169793e-09 -2.47286812e-11 1.34169793e-09] [ 2.47286812e-11 1.34169793e-09 -1.34169793e-09] [ 2.47286812e-11 -1.34169793e-09 1.34169793e-09] [-2.47286812e-11 1.34169793e-09 1.34169793e-09] [-1.34169793e-09 -1.34169793e-09 -2.47286812e-11] [ 1.34169793e-09 1.34169793e-09 -2.47286812e-11] [ 1.34169793e-09 -1.34169793e-09 2.47286812e-11] [-2.47286812e-11 -1.34169793e-09 -1.34169793e-09] [ 2.47286812e-11 1.34169793e-09 -1.34169793e-09] [ 2.47286812e-11 -1.34169793e-09 1.34169793e-09] [-1.34169793e-09 -2.47286812e-11 -1.34169793e-09] [ 1.34169793e-09 -2.47286812e-11 1.34169793e-09] [ 1.34169793e-09 2.47286812e-11 -1.34169793e-09] [-1.34169793e-09 -1.34169793e-09 2.47286812e-11] [ 1.34169793e-09 1.34169793e-09 2.47286812e-11] [-1.34169793e-09 1.34169793e-09 -2.47286812e-11] [-1.34169793e-09 -2.47286812e-11 1.34169793e-09] [ 1.34169793e-09 2.47286812e-11 1.34169793e-09] [-1.34169793e-09 2.47286812e-11 -1.34169793e-09] [-2.47286812e-11 -1.34169793e-09 1.34169793e-09] [-2.47286812e-11 1.34169793e-09 -1.34169793e-09] [ 2.47286812e-11 1.34169793e-09 1.34169793e-09] [-1.34169793e-09 -1.34169793e-09 2.47286812e-11] [-1.34169793e-09 1.34169793e-09 -2.47286812e-11] [-2.47286812e-11 -1.34169793e-09 1.34169793e-09] [-2.47286812e-11 1.34169793e-09 -1.34169793e-09] [-1.34169793e-09 2.47286812e-11 -1.34169793e-09] [-1.34169793e-09 -2.47286812e-11 1.34169793e-09] [ 1.34169793e-09 1.34169793e-09 -2.47286812e-11] [ 1.34169793e-09 -1.34169793e-09 2.47286812e-11] [ 1.34169793e-09 2.47286812e-11 -1.34169793e-09] [ 1.34169793e-09 -2.47286812e-11 1.34169793e-09] [ 2.47286812e-11 1.34169793e-09 -1.34169793e-09] [ 2.47286812e-11 -1.34169793e-09 1.34169793e-09] [-1.34169793e-09 -1.34169793e-09 -2.47286812e-11] [-1.34169793e-09 1.34169793e-09 2.47286812e-11] [-2.47286812e-11 -1.34169793e-09 -1.34169793e-09] [-2.47286812e-11 1.34169793e-09 1.34169793e-09] [-1.34169793e-09 -2.47286812e-11 -1.34169793e-09] [-1.34169793e-09 2.47286812e-11 1.34169793e-09] [ 1.34169793e-09 1.34169793e-09 2.47286812e-11] [ 1.34169793e-09 -1.34169793e-09 -2.47286812e-11] [ 1.34169793e-09 -2.47286812e-11 -1.34169793e-09] [ 1.34169793e-09 2.47286812e-11 1.34169793e-09] [ 2.47286812e-11 -1.34169793e-09 -1.34169793e-09] [ 2.47286812e-11 1.34169793e-09 1.34169793e-09] [ 1.34169793e-09 -1.34169793e-09 -2.47286812e-11] [ 2.47286812e-11 -1.34169793e-09 -1.34169793e-09] [ 1.34169793e-09 -2.47286812e-11 -1.34169793e-09] [-1.34169793e-09 1.34169793e-09 2.47286812e-11] [-1.34169793e-09 2.47286812e-11 1.34169793e-09] [-2.47286812e-11 1.34169793e-09 1.34169793e-09] [-1.34169793e-09 -1.34169793e-09 -2.47286812e-11] [-2.47286812e-11 -1.34169793e-09 -1.34169793e-09] [-1.34169793e-09 -2.47286812e-11 -1.34169793e-09] [ 1.34169793e-09 1.34169793e-09 2.47286812e-11] [ 1.34169793e-09 2.47286812e-11 1.34169793e-09] [ 2.47286812e-11 1.34169793e-09 1.34169793e-09]] stress = [ 1.87442398e-11 1.87442398e-11 1.87442398e-11 3.11753839e-28 0.00000000e+00 -1.57836751e-60] energy per atom = -4.460382051475994 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0