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_SiC__MO_171585019474_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 09:36:03 -102.146340 0.458811 BFGS: 1 09:36:04 -102.180062 0.360119 BFGS: 2 09:36:04 -102.245464 0.233995 BFGS: 3 09:36:04 -102.251926 0.232666 BFGS: 4 09:36:04 -102.273723 0.225950 BFGS: 5 09:36:04 -102.283423 0.217438 BFGS: 6 09:36:04 -102.295991 0.194665 BFGS: 7 09:36:04 -102.308483 0.192295 BFGS: 8 09:36:05 -102.318286 0.167981 BFGS: 9 09:36:05 -102.322959 0.141211 BFGS: 10 09:36:05 -102.326306 0.118260 BFGS: 11 09:36:05 -102.331269 0.104571 BFGS: 12 09:36:05 -102.341521 0.148885 BFGS: 13 09:36:05 -102.353406 0.160147 BFGS: 14 09:36:05 -102.364603 0.137661 BFGS: 15 09:36:05 -102.373653 0.105604 BFGS: 16 09:36:05 -102.377809 0.127944 BFGS: 17 09:36:06 -102.378655 0.132436 BFGS: 18 09:36:06 -102.380425 0.139470 BFGS: 19 09:36:06 -102.382042 0.141620 BFGS: 20 09:36:06 -102.385608 0.138447 BFGS: 21 09:36:06 -102.389402 0.126098 BFGS: 22 09:36:06 -102.393066 0.107873 BFGS: 23 09:36:06 -102.396589 0.084814 BFGS: 24 09:36:06 -102.399720 0.061966 BFGS: 25 09:36:06 -102.401443 0.090439 BFGS: 26 09:36:06 -102.402186 0.039467 BFGS: 27 09:36:07 -102.402814 0.013505 BFGS: 28 09:36:07 -102.402954 0.006310 BFGS: 29 09:36:07 -102.402885 0.025748 BFGS: 30 09:36:07 -102.402973 0.000760 BFGS: 31 09:36:07 -102.402973 0.000088 BFGS: 32 09:36:07 -102.402973 0.000017 BFGS: 33 09:36:07 -102.402973 0.000003 BFGS: 34 09:36:07 -102.402973 0.000000 BFGS: 35 09:36:07 -102.402973 0.000000 BFGS: 36 09:36:07 -102.402973 0.000000 BFGS: 37 09:36:07 -102.402973 0.000000 Minimization converged after 37 steps. Maximum force component: 8.153005208067728e-09 eV/Angstrom Maximum stress component: 2.0022394140067238e-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 = [[2.92013791e-32 7.12595449e-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([[9.58711685612554, 5.2060402360095255e-14, -4.7201427623003547e-17], [-4.793558428062818, 8.302686746454693, -2.00530244575674e-16], [-2.8134261237074425e-17, 4.631830161212233e-15, 5.485134806653632]]) forces = [[-1.61002520e-26 2.65085820e-24 3.13921670e-09] [-1.61007772e-26 2.65085820e-24 3.13921670e-09] [-1.60995167e-26 2.65085820e-24 3.13921670e-09] [ 1.61001732e-26 -2.65085788e-24 -3.13921670e-09] [ 1.60999369e-26 -2.65085820e-24 -3.13921670e-09] [ 1.60999369e-26 -2.65085820e-24 -3.13921670e-09] [-3.45188354e-09 7.42133361e-09 3.67468889e-09] [-4.70112167e-09 -6.70008564e-09 3.67468889e-09] [ 8.15300521e-09 -7.21247971e-10 3.67468889e-09] [-3.45188354e-09 7.42133361e-09 3.67468889e-09] [-4.70112167e-09 -6.70008564e-09 3.67468889e-09] [ 8.15300521e-09 -7.21247971e-10 3.67468889e-09] [-3.45188354e-09 7.42133361e-09 3.67468889e-09] [-4.70112167e-09 -6.70008564e-09 3.67468889e-09] [ 8.15300521e-09 -7.21247971e-10 3.67468889e-09] [ 3.45188354e-09 -7.42133361e-09 -3.67468889e-09] [ 4.70112167e-09 6.70008564e-09 -3.67468889e-09] [-8.15300521e-09 7.21247971e-10 -3.67468889e-09] [ 3.45188354e-09 -7.42133361e-09 -3.67468889e-09] [ 4.70112167e-09 6.70008564e-09 -3.67468889e-09] [-8.15300521e-09 7.21247971e-10 -3.67468889e-09] [ 3.45188354e-09 -7.42133361e-09 -3.67468889e-09] [ 4.70112167e-09 6.70008564e-09 -3.67468889e-09] [-8.15300521e-09 7.21247971e-10 -3.67468889e-09]] stress = [ 2.00223941e-10 2.00223941e-10 -1.49605238e-10 -2.38458386e-25 -2.23454231e-26 7.75219577e-26] energy per atom = -4.26679054402184 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0