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 16:42:04 -594.358635 1.1682 BFGS: 1 16:42:04 -595.018184 0.9679 BFGS: 2 16:42:04 -596.645646 0.9815 BFGS: 3 16:42:06 -598.115850 0.9580 BFGS: 4 16:42:06 -599.471113 0.8734 BFGS: 5 16:42:08 -600.690449 0.7686 BFGS: 6 16:42:09 -601.744924 0.8992 BFGS: 7 16:42:10 -602.638681 0.9591 BFGS: 8 16:42:10 -603.483509 0.8888 BFGS: 9 16:42:11 -604.420887 0.6062 BFGS: 10 16:42:12 -605.237068 0.4447 BFGS: 11 16:42:13 -605.357372 0.4173 BFGS: 12 16:42:14 -605.368118 0.4122 BFGS: 13 16:42:14 -605.400467 0.4000 BFGS: 14 16:42:15 -605.442969 0.3884 BFGS: 15 16:42:16 -605.487600 0.3793 BFGS: 16 16:42:17 -605.534507 0.3714 BFGS: 17 16:42:18 -605.582815 0.3639 BFGS: 18 16:42:19 -605.631718 0.3566 BFGS: 19 16:42:19 -605.680602 0.3493 BFGS: 20 16:42:20 -605.729042 0.3417 BFGS: 21 16:42:21 -605.776765 0.3340 BFGS: 22 16:42:21 -605.823610 0.3259 BFGS: 23 16:42:22 -605.869491 0.3175 BFGS: 24 16:42:23 -605.914362 0.3088 BFGS: 25 16:42:24 -605.958200 0.2998 BFGS: 26 16:42:24 -606.000991 0.2905 BFGS: 27 16:42:25 -606.042722 0.2810 BFGS: 28 16:42:26 -606.083378 0.2712 BFGS: 29 16:42:27 -606.122936 0.2611 BFGS: 30 16:42:28 -606.161368 0.2509 BFGS: 31 16:42:29 -606.198640 0.2404 BFGS: 32 16:42:30 -606.234713 0.2297 BFGS: 33 16:42:31 -606.269541 0.2188 BFGS: 34 16:42:32 -606.303075 0.2077 BFGS: 35 16:42:32 -606.335261 0.1965 BFGS: 36 16:42:33 -606.366041 0.1850 BFGS: 37 16:42:34 -606.395354 0.1734 BFGS: 38 16:42:35 -606.423139 0.1616 BFGS: 39 16:42:36 -606.449330 0.1497 BFGS: 40 16:42:37 -606.473858 0.1376 BFGS: 41 16:42:38 -606.496655 0.1253 BFGS: 42 16:42:38 -606.517649 0.1129 BFGS: 43 16:42:39 -606.536765 0.1003 BFGS: 44 16:42:40 -606.553928 0.0875 BFGS: 45 16:42:41 -606.569057 0.0746 BFGS: 46 16:42:42 -606.582068 0.0615 BFGS: 47 16:42:42 -606.592869 0.0482 BFGS: 48 16:42:43 -606.601358 0.0348 BFGS: 49 16:42:43 -606.607416 0.0252 BFGS: 50 16:42:44 -606.610887 0.0147 BFGS: 51 16:42:45 -606.611667 0.0070 BFGS: 52 16:42:46 -606.611752 0.0056 BFGS: 53 16:42:46 -606.611954 0.0008 BFGS: 54 16:42:47 -606.611959 0.0002 BFGS: 55 16:42:47 -606.611959 0.0000 BFGS: 56 16:42:48 -606.611959 0.0000 BFGS: 57 16:42:48 -606.611959 0.0000 BFGS: 58 16:42:49 -606.611959 0.0000 BFGS: 59 16:42:49 -606.611959 0.0000 BFGS: 60 16:42:50 -606.611959 0.0000 Minimization converged after 60 steps. Maximum force component: 1.3417015306849145e-09 eV/Angstrom Maximum stress component: 1.8745038495762743e-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 = [[1.34415402e-33 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 9.34235292e-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([[14.512989318644486, 7.359552216085895e-32, -5.521186820783343e-32], [1.5811196581406487e-33, 14.512989318644486, -1.3334742737849908e-17], [4.722286669278068e-32, -1.3334742737849934e-17, 14.512989318644486]]) forces = [[-1.78886405e-31 -2.38515206e-31 5.06844813e-31] [ 1.78886405e-31 2.68329607e-31 -3.57772809e-31] [-1.49072004e-31 -9.83875225e-31 4.77030412e-31] [ 3.87587210e-31 -1.19257603e-31 -5.36659214e-31] [-6.26102416e-31 -5.36659214e-31 4.17401611e-31] [ 2.98144008e-31 -1.64363394e-49 1.78886405e-31] [ 2.68329607e-31 8.94432023e-32 4.17401611e-31] [ 2.68329607e-31 5.96288015e-32 1.78886405e-31] [-7.71733124e-10 -7.71733124e-10 -7.71733124e-10] [ 7.71733124e-10 7.71733124e-10 -7.71733124e-10] [ 7.71733124e-10 -7.71733124e-10 7.71733124e-10] [-7.71733124e-10 7.71733124e-10 7.71733124e-10] [-7.71733124e-10 -7.71733124e-10 7.71733124e-10] [ 7.71733124e-10 7.71733124e-10 7.71733124e-10] [-7.71733124e-10 7.71733124e-10 -7.71733124e-10] [ 7.71733124e-10 -7.71733124e-10 -7.71733124e-10] [-7.71733124e-10 -7.71733124e-10 7.71733124e-10] [-7.71733124e-10 7.71733124e-10 -7.71733124e-10] [ 7.71733124e-10 -7.71733124e-10 -7.71733124e-10] [ 7.71733124e-10 7.71733124e-10 -7.71733124e-10] [ 7.71733124e-10 -7.71733124e-10 7.71733124e-10] [-7.71733124e-10 7.71733124e-10 7.71733124e-10] [-7.71733124e-10 -7.71733124e-10 -7.71733124e-10] [ 7.71733124e-10 7.71733124e-10 -7.71733124e-10] [ 7.71733124e-10 -7.71733124e-10 7.71733124e-10] [-7.71733124e-10 -7.71733124e-10 7.71733124e-10] [ 7.71733124e-10 7.71733124e-10 7.71733124e-10] [-7.71733124e-10 7.71733124e-10 -7.71733124e-10] [-7.71733124e-10 -7.71733124e-10 7.71733124e-10] [-7.71733124e-10 7.71733124e-10 -7.71733124e-10] [ 7.71733124e-10 7.71733124e-10 -7.71733124e-10] [ 7.71733124e-10 -7.71733124e-10 7.71733124e-10] [-7.71733124e-10 -7.71733124e-10 -7.71733124e-10] [-7.71733124e-10 7.71733124e-10 7.71733124e-10] [ 7.71733124e-10 7.71733124e-10 7.71733124e-10] [ 7.71733124e-10 -7.71733124e-10 -7.71733124e-10] [ 7.71733124e-10 -7.71733124e-10 -7.71733124e-10] [-7.71733124e-10 7.71733124e-10 7.71733124e-10] [-7.71733124e-10 -7.71733124e-10 -7.71733124e-10] [ 7.71733124e-10 7.71733124e-10 7.71733124e-10] [-1.34170153e-09 -1.34170153e-09 -2.47358822e-11] [ 1.34170153e-09 1.34170153e-09 -2.47358822e-11] [ 1.34170153e-09 -1.34170153e-09 2.47358822e-11] [-1.34170153e-09 1.34170153e-09 2.47358822e-11] [-2.47358822e-11 -1.34170153e-09 -1.34170153e-09] [-2.47358822e-11 1.34170153e-09 1.34170153e-09] [ 2.47358822e-11 1.34170153e-09 -1.34170153e-09] [ 2.47358822e-11 -1.34170153e-09 1.34170153e-09] [-1.34170153e-09 -2.47358822e-11 -1.34170153e-09] [ 1.34170153e-09 -2.47358822e-11 1.34170153e-09] [-1.34170153e-09 2.47358822e-11 1.34170153e-09] [ 1.34170153e-09 2.47358822e-11 -1.34170153e-09] [-1.34170153e-09 -1.34170153e-09 2.47358822e-11] [ 1.34170153e-09 1.34170153e-09 2.47358822e-11] [-1.34170153e-09 1.34170153e-09 -2.47358822e-11] [ 1.34170153e-09 -1.34170153e-09 -2.47358822e-11] [-1.34170153e-09 -2.47358822e-11 1.34170153e-09] [ 1.34170153e-09 -2.47358822e-11 -1.34170153e-09] [ 1.34170153e-09 2.47358822e-11 1.34170153e-09] [-1.34170153e-09 2.47358822e-11 -1.34170153e-09] [-2.47358822e-11 -1.34170153e-09 1.34170153e-09] [-2.47358822e-11 1.34170153e-09 -1.34170153e-09] [ 2.47358822e-11 -1.34170153e-09 -1.34170153e-09] [ 2.47358822e-11 1.34170153e-09 1.34170153e-09] [-1.34170153e-09 -1.34170153e-09 2.47358822e-11] [-1.34170153e-09 1.34170153e-09 -2.47358822e-11] [ 1.34170153e-09 -1.34170153e-09 -2.47358822e-11] [ 2.47358822e-11 -1.34170153e-09 -1.34170153e-09] [-2.47358822e-11 -1.34170153e-09 1.34170153e-09] [-2.47358822e-11 1.34170153e-09 -1.34170153e-09] [-1.34170153e-09 2.47358822e-11 -1.34170153e-09] [ 1.34170153e-09 -2.47358822e-11 -1.34170153e-09] [-1.34170153e-09 -2.47358822e-11 1.34170153e-09] [ 1.34170153e-09 1.34170153e-09 -2.47358822e-11] [ 1.34170153e-09 -1.34170153e-09 2.47358822e-11] [-1.34170153e-09 1.34170153e-09 2.47358822e-11] [ 1.34170153e-09 2.47358822e-11 -1.34170153e-09] [-1.34170153e-09 2.47358822e-11 1.34170153e-09] [ 1.34170153e-09 -2.47358822e-11 1.34170153e-09] [ 2.47358822e-11 1.34170153e-09 -1.34170153e-09] [ 2.47358822e-11 -1.34170153e-09 1.34170153e-09] [-2.47358822e-11 1.34170153e-09 1.34170153e-09] [-1.34170153e-09 -1.34170153e-09 -2.47358822e-11] [ 1.34170153e-09 1.34170153e-09 -2.47358822e-11] [ 1.34170153e-09 -1.34170153e-09 2.47358822e-11] [-2.47358822e-11 -1.34170153e-09 -1.34170153e-09] [ 2.47358822e-11 1.34170153e-09 -1.34170153e-09] [ 2.47358822e-11 -1.34170153e-09 1.34170153e-09] [-1.34170153e-09 -2.47358822e-11 -1.34170153e-09] [ 1.34170153e-09 -2.47358822e-11 1.34170153e-09] [ 1.34170153e-09 2.47358822e-11 -1.34170153e-09] [-1.34170153e-09 -1.34170153e-09 2.47358822e-11] [ 1.34170153e-09 1.34170153e-09 2.47358822e-11] [-1.34170153e-09 1.34170153e-09 -2.47358822e-11] [-1.34170153e-09 -2.47358822e-11 1.34170153e-09] [ 1.34170153e-09 2.47358822e-11 1.34170153e-09] [-1.34170153e-09 2.47358822e-11 -1.34170153e-09] [-2.47358822e-11 -1.34170153e-09 1.34170153e-09] [-2.47358822e-11 1.34170153e-09 -1.34170153e-09] [ 2.47358822e-11 1.34170153e-09 1.34170153e-09] [-1.34170153e-09 -1.34170153e-09 2.47358822e-11] [-1.34170153e-09 1.34170153e-09 -2.47358822e-11] [-2.47358822e-11 -1.34170153e-09 1.34170153e-09] [-2.47358822e-11 1.34170153e-09 -1.34170153e-09] [-1.34170153e-09 2.47358822e-11 -1.34170153e-09] [-1.34170153e-09 -2.47358822e-11 1.34170153e-09] [ 1.34170153e-09 1.34170153e-09 -2.47358822e-11] [ 1.34170153e-09 -1.34170153e-09 2.47358822e-11] [ 1.34170153e-09 2.47358822e-11 -1.34170153e-09] [ 1.34170153e-09 -2.47358822e-11 1.34170153e-09] [ 2.47358822e-11 1.34170153e-09 -1.34170153e-09] [ 2.47358822e-11 -1.34170153e-09 1.34170153e-09] [-1.34170153e-09 -1.34170153e-09 -2.47358822e-11] [-1.34170153e-09 1.34170153e-09 2.47358822e-11] [-2.47358822e-11 -1.34170153e-09 -1.34170153e-09] [-2.47358822e-11 1.34170153e-09 1.34170153e-09] [-1.34170153e-09 -2.47358822e-11 -1.34170153e-09] [-1.34170153e-09 2.47358822e-11 1.34170153e-09] [ 1.34170153e-09 1.34170153e-09 2.47358822e-11] [ 1.34170153e-09 -1.34170153e-09 -2.47358822e-11] [ 1.34170153e-09 -2.47358822e-11 -1.34170153e-09] [ 1.34170153e-09 2.47358822e-11 1.34170153e-09] [ 2.47358822e-11 -1.34170153e-09 -1.34170153e-09] [ 2.47358822e-11 1.34170153e-09 1.34170153e-09] [ 1.34170153e-09 -1.34170153e-09 -2.47358822e-11] [ 2.47358822e-11 -1.34170153e-09 -1.34170153e-09] [ 1.34170153e-09 -2.47358822e-11 -1.34170153e-09] [-1.34170153e-09 1.34170153e-09 2.47358822e-11] [-1.34170153e-09 2.47358822e-11 1.34170153e-09] [-2.47358822e-11 1.34170153e-09 1.34170153e-09] [-1.34170153e-09 -1.34170153e-09 -2.47358822e-11] [-2.47358822e-11 -1.34170153e-09 -1.34170153e-09] [-1.34170153e-09 -2.47358822e-11 -1.34170153e-09] [ 1.34170153e-09 1.34170153e-09 2.47358822e-11] [ 1.34170153e-09 2.47358822e-11 1.34170153e-09] [ 2.47358822e-11 1.34170153e-09 1.34170153e-09]] stress = [1.87450385e-11 1.87450385e-11 1.87450385e-11 3.83693401e-28 7.80270962e-35 1.53609547e-51] energy per atom = -4.460382051475999 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0