element(s): ['Si'] AFLOW prototype label: A_hR8_148_cf Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.4412577', '0.59921929', '0.28578699', '0.47802387', '0.97998916', '0.28193827'] model name: Tersoff_LAMMPS_Tersoff_1989_SiGe__MO_350526375143_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si'] representative atom coordinates = [[0. 0. 0.28578699] [0.73333873 0.76862656 0.24665043]] spacegroup = 148 cell = [[9.4413, 0, 0], [-4.72065, 8.17640564475, 0], [0, 0, 5.6574]] ========================================= Step Time Energy fmax BFGS: 0 16:16:09 -102.146340 0.458811 BFGS: 1 16:16:09 -102.180062 0.360119 BFGS: 2 16:16:09 -102.245464 0.233995 BFGS: 3 16:16:10 -102.251926 0.232666 BFGS: 4 16:16:10 -102.273723 0.225950 BFGS: 5 16:16:11 -102.283423 0.217438 BFGS: 6 16:16:11 -102.295991 0.194665 BFGS: 7 16:16:11 -102.308483 0.192295 BFGS: 8 16:16:11 -102.318286 0.167981 BFGS: 9 16:16:11 -102.322959 0.141211 BFGS: 10 16:16:11 -102.326306 0.118260 BFGS: 11 16:16:12 -102.331269 0.104571 BFGS: 12 16:16:12 -102.341521 0.148885 BFGS: 13 16:16:12 -102.353406 0.160147 BFGS: 14 16:16:12 -102.364603 0.137661 BFGS: 15 16:16:12 -102.373653 0.105604 BFGS: 16 16:16:13 -102.377809 0.127944 BFGS: 17 16:16:14 -102.378655 0.132436 BFGS: 18 16:16:14 -102.380425 0.139470 BFGS: 19 16:16:15 -102.382042 0.141620 BFGS: 20 16:16:15 -102.385608 0.138447 BFGS: 21 16:16:16 -102.389402 0.126098 BFGS: 22 16:16:17 -102.393066 0.107873 BFGS: 23 16:16:17 -102.396589 0.084814 BFGS: 24 16:16:18 -102.399720 0.061966 BFGS: 25 16:16:18 -102.401443 0.090439 BFGS: 26 16:16:19 -102.402186 0.039467 BFGS: 27 16:16:19 -102.402814 0.013505 BFGS: 28 16:16:20 -102.402954 0.006310 BFGS: 29 16:16:20 -102.402885 0.025748 BFGS: 30 16:16:20 -102.402973 0.000760 BFGS: 31 16:16:21 -102.402973 0.000088 BFGS: 32 16:16:21 -102.402973 0.000017 BFGS: 33 16:16:21 -102.402973 0.000003 BFGS: 34 16:16:21 -102.402973 0.000000 BFGS: 35 16:16:22 -102.402973 0.000000 BFGS: 36 16:16:22 -102.402973 0.000000 BFGS: 37 16:16:22 -102.402973 0.000000 Minimization converged after 37 steps. Maximum force component: 8.152997484751479e-09 eV/Angstrom Maximum stress component: 2.0022505375889982e-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'] basis = [[0.00000000e+00 2.37531816e-32 2.73396871e-01] [6.66666667e-01 3.33333333e-01 6.06730204e-01] [3.33333333e-01 6.66666667e-01 9.40063537e-01] [1.00000000e+00 1.00000000e+00 7.26603129e-01] [6.66666667e-01 3.33333333e-01 5.99364626e-02] [3.33333333e-01 6.66666667e-01 3.93269796e-01] [7.33789032e-01 7.69555790e-01 2.49892213e-01] [2.30444210e-01 9.64233242e-01 2.49892213e-01] [3.57667577e-02 2.66210968e-01 2.49892213e-01] [4.00455699e-01 1.02889123e-01 5.83225546e-01] [8.97110877e-01 2.97566576e-01 5.83225546e-01] [7.02433424e-01 5.99544301e-01 5.83225546e-01] [6.71223657e-02 4.36222457e-01 9.16558879e-01] [5.63777543e-01 6.30899909e-01 9.16558879e-01] [3.69100091e-01 9.32877634e-01 9.16558879e-01] [2.66210968e-01 2.30444210e-01 7.50107787e-01] [7.69555790e-01 3.57667577e-02 7.50107787e-01] [9.64233242e-01 7.33789032e-01 7.50107787e-01] [9.32877634e-01 5.63777543e-01 8.34411207e-02] [4.36222457e-01 3.69100091e-01 8.34411207e-02] [6.30899909e-01 6.71223657e-02 8.34411207e-02] [5.99544301e-01 8.97110877e-01 4.16774454e-01] [1.02889123e-01 7.02433424e-01 4.16774454e-01] [2.97566576e-01 4.00455699e-01 4.16774454e-01]] cellpar = Cell([[9.58711685612555, -4.892540050095938e-14, -4.7201427622919866e-17], [-4.793558428062734, 8.302686746454748, -2.0053024457572818e-16], [-2.813426123707483e-17, 4.631830161212235e-15, 5.485134806653631]]) forces = [[-1.61013226e-26 2.65088027e-24 3.13924111e-09] [-1.61015327e-26 2.65088027e-24 3.13924111e-09] [-1.61018478e-26 2.65088009e-24 3.13924111e-09] [ 1.61014276e-26 -2.65087864e-24 -3.13924111e-09] [ 1.61019528e-26 -2.65087991e-24 -3.13924111e-09] [ 1.61022679e-26 -2.65088009e-24 -3.13924111e-09] [-3.45186405e-09 7.42133595e-09 3.67468557e-09] [-4.70113344e-09 -6.70006993e-09 3.67468557e-09] [ 8.15299748e-09 -7.21266016e-10 3.67468557e-09] [-3.45186405e-09 7.42133595e-09 3.67468557e-09] [-4.70113344e-09 -6.70006993e-09 3.67468557e-09] [ 8.15299748e-09 -7.21266016e-10 3.67468557e-09] [-3.45186405e-09 7.42133595e-09 3.67468557e-09] [-4.70113344e-09 -6.70006993e-09 3.67468557e-09] [ 8.15299748e-09 -7.21266016e-10 3.67468557e-09] [ 3.45186405e-09 -7.42133595e-09 -3.67468557e-09] [ 4.70113344e-09 6.70006993e-09 -3.67468557e-09] [-8.15299748e-09 7.21266016e-10 -3.67468557e-09] [ 3.45186405e-09 -7.42133595e-09 -3.67468557e-09] [ 4.70113344e-09 6.70006993e-09 -3.67468557e-09] [-8.15299748e-09 7.21266016e-10 -3.67468557e-09] [ 3.45186405e-09 -7.42133595e-09 -3.67468557e-09] [ 4.70113344e-09 6.70006993e-09 -3.67468557e-09] [-8.15299748e-09 7.21266016e-10 -3.67468557e-09]] stress = [ 2.00225054e-10 2.00225054e-10 -1.49604599e-10 -2.38459023e-25 -2.23453174e-26 -1.41724915e-26] energy per atom = -4.266790544021841 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0