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_1994_SiC__MO_794973922560_000 ==== 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 16:07:59 -102.146340 0.4588 BFGS: 1 16:07:59 -102.180062 0.3601 BFGS: 2 16:07:59 -102.245464 0.2340 BFGS: 3 16:07:59 -102.251926 0.2327 BFGS: 4 16:07:59 -102.273723 0.2260 BFGS: 5 16:07:59 -102.283423 0.2174 BFGS: 6 16:07:59 -102.295991 0.1947 BFGS: 7 16:08:00 -102.308483 0.1923 BFGS: 8 16:08:00 -102.318286 0.1680 BFGS: 9 16:08:00 -102.322959 0.1412 BFGS: 10 16:08:00 -102.326306 0.1183 BFGS: 11 16:08:00 -102.331269 0.1046 BFGS: 12 16:08:00 -102.341521 0.1489 BFGS: 13 16:08:00 -102.353406 0.1601 BFGS: 14 16:08:00 -102.364603 0.1377 BFGS: 15 16:08:00 -102.373653 0.1056 BFGS: 16 16:08:00 -102.377809 0.1279 BFGS: 17 16:08:00 -102.378655 0.1324 BFGS: 18 16:08:00 -102.380425 0.1395 BFGS: 19 16:08:00 -102.382042 0.1416 BFGS: 20 16:08:00 -102.385608 0.1384 BFGS: 21 16:08:00 -102.389402 0.1261 BFGS: 22 16:08:00 -102.393066 0.1079 BFGS: 23 16:08:00 -102.396589 0.0848 BFGS: 24 16:08:00 -102.399720 0.0620 BFGS: 25 16:08:00 -102.401443 0.0904 BFGS: 26 16:08:00 -102.402186 0.0395 BFGS: 27 16:08:00 -102.402814 0.0135 BFGS: 28 16:08:00 -102.402954 0.0063 BFGS: 29 16:08:00 -102.402885 0.0257 BFGS: 30 16:08:00 -102.402973 0.0008 BFGS: 31 16:08:00 -102.402973 0.0001 BFGS: 32 16:08:00 -102.402973 0.0000 BFGS: 33 16:08:00 -102.402973 0.0000 BFGS: 34 16:08:00 -102.402973 0.0000 BFGS: 35 16:08:00 -102.402973 0.0000 BFGS: 36 16:08:00 -102.402973 0.0000 BFGS: 37 16:08:00 -102.402973 0.0000 Minimization converged after 37 steps. Maximum force component: 8.153012556520892e-09 eV/Angstrom Maximum stress component: 2.0022395411479083e-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. 0. 0.27339687] [0.66666667 0.33333333 0.6067302 ] [0.33333333 0.66666667 0.94006354] [1. 1. 0.72660313] [0.66666667 0.33333333 0.05993646] [0.33333333 0.66666667 0.3932698 ] [0.73378903 0.76955579 0.24989221] [0.23044421 0.96423324 0.24989221] [0.03576676 0.26621097 0.24989221] [0.4004557 0.10288912 0.58322555] [0.89711088 0.29756658 0.58322555] [0.70243342 0.5995443 0.58322555] [0.06712237 0.43622246 0.91655888] [0.56377754 0.63089991 0.91655888] [0.36910009 0.93287763 0.91655888] [0.26621097 0.23044421 0.75010779] [0.76955579 0.03576676 0.75010779] [0.96423324 0.73378903 0.75010779] [0.93287763 0.56377754 0.08344112] [0.43622246 0.36910009 0.08344112] [0.63089991 0.06712237 0.08344112] [0.5995443 0.89711088 0.41677445] [0.10288912 0.70243342 0.41677445] [0.29756658 0.4004557 0.41677445]] cellpar = Cell([[9.58711685612554, 5.179474958011807e-14, -4.720142762300234e-17], [-4.793558428062818, 8.302686746454693, -2.005302445756741e-16], [-2.8134261237073846e-17, 4.631830161212234e-15, 5.485134806653633]]) forces = [[-1.61024736e-26 2.65087044e-24 3.13923000e-09] [-1.61021059e-26 2.65087053e-24 3.13923000e-09] [-1.61027362e-26 2.65087053e-24 3.13923000e-09] [ 1.61016332e-26 -2.65087007e-24 -3.13923000e-09] [ 1.61021059e-26 -2.65087017e-24 -3.13923000e-09] [ 1.61016858e-26 -2.65087017e-24 -3.13923000e-09] [-3.45187425e-09 7.42134746e-09 3.67468697e-09] [-4.70113831e-09 -6.70008452e-09 3.67468697e-09] [ 8.15301256e-09 -7.21262943e-10 3.67468697e-09] [-3.45187425e-09 7.42134746e-09 3.67468697e-09] [-4.70113831e-09 -6.70008452e-09 3.67468697e-09] [ 8.15301256e-09 -7.21262943e-10 3.67468697e-09] [-3.45187425e-09 7.42134746e-09 3.67468697e-09] [-4.70113831e-09 -6.70008452e-09 3.67468697e-09] [ 8.15301256e-09 -7.21262943e-10 3.67468697e-09] [ 3.45187425e-09 -7.42134746e-09 -3.67468697e-09] [ 4.70113831e-09 6.70008452e-09 -3.67468697e-09] [-8.15301256e-09 7.21262943e-10 -3.67468697e-09] [ 3.45187425e-09 -7.42134746e-09 -3.67468697e-09] [ 4.70113831e-09 6.70008452e-09 -3.67468697e-09] [-8.15301256e-09 7.21262943e-10 -3.67468697e-09] [ 3.45187425e-09 -7.42134746e-09 -3.67468697e-09] [ 4.70113831e-09 6.70008452e-09 -3.67468697e-09] [-8.15301256e-09 7.21262943e-10 -3.67468697e-09]] stress = [ 2.00223954e-10 2.00223954e-10 -1.49605469e-10 -2.38458497e-25 -2.23454589e-26 5.52720924e-26] energy per atom = -4.266790544021842 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0