element(s): ['Si'] AFLOW prototype label: A_cI82_217_acgh Parameter names: ['a', 'x2', 'x3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.484', '0.60872638', '0.067937819', '0.29127613', '0.022996208', '0.36892608', '0.23626523'] model name: Tersoff_LAMMPS_Tersoff_1988T2_Si__MO_245095684871_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.10872638 0.10872638 0.10872638] [0.06793782 0.06793782 0.29127613] [0.52299621 0.86892608 0.73626523]] spacegroup = 217 cell = [[12.484, 0, 0], [0, 12.484, 0], [0, 0, 12.484]] ========================================= Step Time Energy fmax BFGS: 0 18:18:10 -373.888693 0.3404 BFGS: 1 18:18:10 -373.944080 0.2646 BFGS: 2 18:18:10 -373.983539 0.2587 BFGS: 3 18:18:10 -373.989934 0.2571 BFGS: 4 18:18:10 -374.011552 0.2495 BFGS: 5 18:18:11 -374.022175 0.2436 BFGS: 6 18:18:11 -374.043950 0.2543 BFGS: 7 18:18:11 -374.067173 0.2818 BFGS: 8 18:18:11 -374.092604 0.2870 BFGS: 9 18:18:11 -374.119388 0.2791 BFGS: 10 18:18:11 -374.146383 0.2626 BFGS: 11 18:18:11 -374.172488 0.2400 BFGS: 12 18:18:11 -374.196781 0.2133 BFGS: 13 18:18:11 -374.218594 0.1836 BFGS: 14 18:18:11 -374.237516 0.1521 BFGS: 15 18:18:11 -374.253369 0.1195 BFGS: 16 18:18:11 -374.266160 0.0875 BFGS: 17 18:18:12 -374.276060 0.0807 BFGS: 18 18:18:12 -374.283432 0.0689 BFGS: 19 18:18:12 -374.289015 0.0489 BFGS: 20 18:18:12 -374.292846 0.0491 BFGS: 21 18:18:12 -374.298135 0.0491 BFGS: 22 18:18:12 -374.300967 0.0390 BFGS: 23 18:18:12 -374.302803 0.0323 BFGS: 24 18:18:12 -374.305091 0.0369 BFGS: 25 18:18:12 -374.310667 0.0516 BFGS: 26 18:18:12 -374.323096 0.0770 BFGS: 27 18:18:12 -374.346924 0.1287 BFGS: 28 18:18:12 -374.373112 0.1637 BFGS: 29 18:18:12 -374.394561 0.1707 BFGS: 30 18:18:13 -374.415162 0.1666 BFGS: 31 18:18:13 -374.434681 0.1569 BFGS: 32 18:18:13 -374.452753 0.1444 BFGS: 33 18:18:13 -374.469220 0.1308 BFGS: 34 18:18:13 -374.484039 0.1168 BFGS: 35 18:18:13 -374.497218 0.1029 BFGS: 36 18:18:13 -374.508801 0.0893 BFGS: 37 18:18:13 -374.518856 0.0763 BFGS: 38 18:18:14 -374.527464 0.0638 BFGS: 39 18:18:14 -374.534711 0.0521 BFGS: 40 18:18:14 -374.540687 0.0411 BFGS: 41 18:18:14 -374.545480 0.0309 BFGS: 42 18:18:14 -374.549176 0.0216 BFGS: 43 18:18:14 -374.551854 0.0140 BFGS: 44 18:18:14 -374.553594 0.0087 BFGS: 45 18:18:14 -374.554475 0.0044 BFGS: 46 18:18:15 -374.554633 0.0039 BFGS: 47 18:18:15 -374.554645 0.0028 BFGS: 48 18:18:16 -374.554654 0.0007 BFGS: 49 18:18:16 -374.554654 0.0007 BFGS: 50 18:18:16 -374.554655 0.0001 BFGS: 51 18:18:17 -374.554655 0.0000 BFGS: 52 18:18:17 -374.554655 0.0000 BFGS: 53 18:18:17 -374.554655 0.0000 BFGS: 54 18:18:17 -374.554655 0.0000 BFGS: 55 18:18:18 -374.554655 0.0000 BFGS: 56 18:18:18 -374.554655 0.0000 BFGS: 57 18:18:19 -374.554655 0.0000 BFGS: 58 18:18:19 -374.554655 0.0000 BFGS: 59 18:18:19 -374.554655 0.0000 Minimization converged after 59 steps. Maximum force component: 2.208911764582887e-09 eV/Angstrom Maximum stress component: 3.1903138007993954e-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'] basis = [[1.28243618e-33 1.28395330e-33 1.28395330e-33] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.10184447e-01 1.10184447e-01 1.10184447e-01] [8.89815553e-01 8.89815553e-01 1.10184447e-01] [8.89815553e-01 1.10184447e-01 8.89815553e-01] [1.10184447e-01 8.89815553e-01 8.89815553e-01] [6.10184447e-01 6.10184447e-01 6.10184447e-01] [3.89815553e-01 3.89815553e-01 6.10184447e-01] [3.89815553e-01 6.10184447e-01 3.89815553e-01] [6.10184447e-01 3.89815553e-01 3.89815553e-01] [6.77177141e-02 6.77177141e-02 2.92753572e-01] [9.32282286e-01 9.32282286e-01 2.92753572e-01] [9.32282286e-01 6.77177141e-02 7.07246428e-01] [6.77177141e-02 9.32282286e-01 7.07246428e-01] [2.92753572e-01 6.77177141e-02 6.77177141e-02] [2.92753572e-01 9.32282286e-01 9.32282286e-01] [7.07246428e-01 9.32282286e-01 6.77177141e-02] [7.07246428e-01 6.77177141e-02 9.32282286e-01] [6.77177141e-02 2.92753572e-01 6.77177141e-02] [9.32282286e-01 2.92753572e-01 9.32282286e-01] [6.77177141e-02 7.07246428e-01 9.32282286e-01] [9.32282286e-01 7.07246428e-01 6.77177141e-02] [5.67717714e-01 5.67717714e-01 7.92753572e-01] [4.32282286e-01 4.32282286e-01 7.92753572e-01] [4.32282286e-01 5.67717714e-01 2.07246428e-01] [5.67717714e-01 4.32282286e-01 2.07246428e-01] [7.92753572e-01 5.67717714e-01 5.67717714e-01] [7.92753572e-01 4.32282286e-01 4.32282286e-01] [2.07246428e-01 4.32282286e-01 5.67717714e-01] [2.07246428e-01 5.67717714e-01 4.32282286e-01] [5.67717714e-01 7.92753572e-01 5.67717714e-01] [4.32282286e-01 7.92753572e-01 4.32282286e-01] [5.67717714e-01 2.07246428e-01 4.32282286e-01] [4.32282286e-01 2.07246428e-01 5.67717714e-01] [4.94317420e-01 8.66831174e-01 7.30809279e-01] [5.05682580e-01 1.33168826e-01 7.30809279e-01] [5.05682580e-01 8.66831174e-01 2.69190721e-01] [4.94317420e-01 1.33168826e-01 2.69190721e-01] [7.30809279e-01 4.94317420e-01 8.66831174e-01] [7.30809279e-01 5.05682580e-01 1.33168826e-01] [2.69190721e-01 5.05682580e-01 8.66831174e-01] [2.69190721e-01 4.94317420e-01 1.33168826e-01] [8.66831174e-01 7.30809279e-01 4.94317420e-01] [1.33168826e-01 7.30809279e-01 5.05682580e-01] [8.66831174e-01 2.69190721e-01 5.05682580e-01] [1.33168826e-01 2.69190721e-01 4.94317420e-01] [8.66831174e-01 4.94317420e-01 7.30809279e-01] [1.33168826e-01 5.05682580e-01 7.30809279e-01] [8.66831174e-01 5.05682580e-01 2.69190721e-01] [1.33168826e-01 4.94317420e-01 2.69190721e-01] [4.94317420e-01 7.30809279e-01 8.66831174e-01] [5.05682580e-01 7.30809279e-01 1.33168826e-01] [5.05682580e-01 2.69190721e-01 8.66831174e-01] [4.94317420e-01 2.69190721e-01 1.33168826e-01] [7.30809279e-01 8.66831174e-01 4.94317420e-01] [7.30809279e-01 1.33168826e-01 5.05682580e-01] [2.69190721e-01 8.66831174e-01 5.05682580e-01] [2.69190721e-01 1.33168826e-01 4.94317420e-01] [9.94317420e-01 3.66831174e-01 2.30809279e-01] [5.68258012e-03 6.33168826e-01 2.30809279e-01] [5.68258012e-03 3.66831174e-01 7.69190721e-01] [9.94317420e-01 6.33168826e-01 7.69190721e-01] [2.30809279e-01 9.94317420e-01 3.66831174e-01] [2.30809279e-01 5.68258012e-03 6.33168826e-01] [7.69190721e-01 5.68258012e-03 3.66831174e-01] [7.69190721e-01 9.94317420e-01 6.33168826e-01] [3.66831174e-01 2.30809279e-01 9.94317420e-01] [6.33168826e-01 2.30809279e-01 5.68258012e-03] [3.66831174e-01 7.69190721e-01 5.68258012e-03] [6.33168826e-01 7.69190721e-01 9.94317420e-01] [3.66831174e-01 9.94317420e-01 2.30809279e-01] [6.33168826e-01 5.68258012e-03 2.30809279e-01] [3.66831174e-01 5.68258012e-03 7.69190721e-01] [6.33168826e-01 9.94317420e-01 7.69190721e-01] [9.94317420e-01 2.30809279e-01 3.66831174e-01] [5.68258012e-03 2.30809279e-01 6.33168826e-01] [5.68258012e-03 7.69190721e-01 3.66831174e-01] [9.94317420e-01 7.69190721e-01 6.33168826e-01] [2.30809279e-01 3.66831174e-01 9.94317420e-01] [2.30809279e-01 6.33168826e-01 5.68258012e-03] [7.69190721e-01 3.66831174e-01 5.68258012e-03] [7.69190721e-01 6.33168826e-01 9.94317420e-01]] cellpar = Cell([[12.23566868706988, -3.558013848701868e-32, 1.3579591001739525e-32], [-1.9939332514056602e-32, 12.23566868706988, -1.6615421989156614e-22], [2.0528836292808493e-33, -1.6615421971245714e-22, 12.23566868706988]]) forces = [[ 2.01088347e-31 2.01088347e-31 2.01088347e-31] [ 2.01088347e-31 2.01088347e-31 2.11299865e-31] [-2.20891176e-09 -2.20891176e-09 -2.20891176e-09] [ 2.20891176e-09 2.20891176e-09 -2.20891176e-09] [ 2.20891176e-09 -2.20891176e-09 2.20891176e-09] [-2.20891176e-09 2.20891176e-09 2.20891176e-09] [-2.20891176e-09 -2.20891176e-09 -2.20891176e-09] [ 2.20891176e-09 2.20891176e-09 -2.20891176e-09] [ 2.20891176e-09 -2.20891176e-09 2.20891176e-09] [-2.20891176e-09 2.20891176e-09 2.20891176e-09] [-1.77510069e-09 -1.77510069e-09 -7.29377864e-10] [ 1.77510069e-09 1.77510069e-09 -7.29377864e-10] [ 1.77510069e-09 -1.77510069e-09 7.29377864e-10] [-1.77510069e-09 1.77510069e-09 7.29377864e-10] [-7.29377864e-10 -1.77510069e-09 -1.77510069e-09] [-7.29377864e-10 1.77510069e-09 1.77510069e-09] [ 7.29377864e-10 1.77510069e-09 -1.77510069e-09] [ 7.29377864e-10 -1.77510069e-09 1.77510069e-09] [-1.77510069e-09 -7.29377864e-10 -1.77510069e-09] [ 1.77510069e-09 -7.29377864e-10 1.77510069e-09] [-1.77510069e-09 7.29377864e-10 1.77510069e-09] [ 1.77510069e-09 7.29377864e-10 -1.77510069e-09] [-1.77510069e-09 -1.77510069e-09 -7.29377864e-10] [ 1.77510069e-09 1.77510069e-09 -7.29377864e-10] [ 1.77510069e-09 -1.77510069e-09 7.29377864e-10] [-1.77510069e-09 1.77510069e-09 7.29377864e-10] [-7.29377864e-10 -1.77510069e-09 -1.77510069e-09] [-7.29377864e-10 1.77510069e-09 1.77510069e-09] [ 7.29377864e-10 1.77510069e-09 -1.77510069e-09] [ 7.29377864e-10 -1.77510069e-09 1.77510069e-09] [-1.77510069e-09 -7.29377864e-10 -1.77510069e-09] [ 1.77510069e-09 -7.29377864e-10 1.77510069e-09] [-1.77510069e-09 7.29377864e-10 1.77510069e-09] [ 1.77510069e-09 7.29377864e-10 -1.77510069e-09] [-7.63534055e-12 -8.13882294e-10 1.49711679e-09] [ 7.63534055e-12 8.13882294e-10 1.49711679e-09] [ 7.63534055e-12 -8.13882294e-10 -1.49711679e-09] [-7.63534055e-12 8.13882294e-10 -1.49711679e-09] [ 1.49711679e-09 -7.63534055e-12 -8.13882294e-10] [ 1.49711679e-09 7.63534055e-12 8.13882294e-10] [-1.49711679e-09 7.63534055e-12 -8.13882294e-10] [-1.49711679e-09 -7.63534055e-12 8.13882294e-10] [-8.13882294e-10 1.49711679e-09 -7.63534055e-12] [ 8.13882294e-10 1.49711679e-09 7.63534055e-12] [-8.13882294e-10 -1.49711679e-09 7.63534055e-12] [ 8.13882294e-10 -1.49711679e-09 -7.63534055e-12] [-8.13882294e-10 -7.63534055e-12 1.49711679e-09] [ 8.13882294e-10 7.63534055e-12 1.49711679e-09] [-8.13882294e-10 7.63534055e-12 -1.49711679e-09] [ 8.13882294e-10 -7.63534055e-12 -1.49711679e-09] [-7.63534055e-12 1.49711679e-09 -8.13882294e-10] [ 7.63534055e-12 1.49711679e-09 8.13882294e-10] [ 7.63534055e-12 -1.49711679e-09 -8.13882294e-10] [-7.63534055e-12 -1.49711679e-09 8.13882294e-10] [ 1.49711679e-09 -8.13882294e-10 -7.63534055e-12] [ 1.49711679e-09 8.13882294e-10 7.63534055e-12] [-1.49711679e-09 -8.13882294e-10 7.63534055e-12] [-1.49711679e-09 8.13882294e-10 -7.63534055e-12] [-7.63534055e-12 -8.13882294e-10 1.49711679e-09] [ 7.63534055e-12 8.13882294e-10 1.49711679e-09] [ 7.63534055e-12 -8.13882294e-10 -1.49711679e-09] [-7.63534055e-12 8.13882294e-10 -1.49711679e-09] [ 1.49711679e-09 -7.63534055e-12 -8.13882294e-10] [ 1.49711679e-09 7.63534055e-12 8.13882294e-10] [-1.49711679e-09 7.63534055e-12 -8.13882294e-10] [-1.49711679e-09 -7.63534055e-12 8.13882294e-10] [-8.13882294e-10 1.49711679e-09 -7.63534055e-12] [ 8.13882294e-10 1.49711679e-09 7.63534055e-12] [-8.13882294e-10 -1.49711679e-09 7.63534055e-12] [ 8.13882294e-10 -1.49711679e-09 -7.63534055e-12] [-8.13882294e-10 -7.63534055e-12 1.49711679e-09] [ 8.13882294e-10 7.63534055e-12 1.49711679e-09] [-8.13882294e-10 7.63534055e-12 -1.49711679e-09] [ 8.13882294e-10 -7.63534055e-12 -1.49711679e-09] [-7.63534055e-12 1.49711679e-09 -8.13882294e-10] [ 7.63534055e-12 1.49711679e-09 8.13882294e-10] [ 7.63534055e-12 -1.49711679e-09 -8.13882294e-10] [-7.63534055e-12 -1.49711679e-09 8.13882294e-10] [ 1.49711679e-09 -8.13882294e-10 -7.63534055e-12] [ 1.49711679e-09 8.13882294e-10 7.63534055e-12] [-1.49711679e-09 -8.13882294e-10 7.63534055e-12] [-1.49711679e-09 8.13882294e-10 -7.63534055e-12]] stress = [ 3.19031380e-11 3.19031380e-11 3.19031380e-11 2.93260581e-29 -1.37667925e-60 1.30978892e-59] energy per atom = -4.567739699640867 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0