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: Sim_LAMMPS_EDIP_LucasBertolusPizzagalli_2009_SiC__SM_435704953434_000 ==== 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 18:17:19 -371.197484 0.8199 BFGS: 1 18:17:19 -371.575347 0.4359 BFGS: 2 18:17:19 -371.794061 0.2716 BFGS: 3 18:17:20 -371.848743 0.2212 BFGS: 4 18:17:20 -371.975247 0.1844 BFGS: 5 18:17:20 -372.000627 0.1373 BFGS: 6 18:17:20 -372.037450 0.1286 BFGS: 7 18:17:20 -372.068429 0.1320 BFGS: 8 18:17:20 -372.102461 0.2638 BFGS: 9 18:17:20 -372.135761 0.3297 BFGS: 10 18:17:20 -372.175472 0.3106 BFGS: 11 18:17:21 -372.209114 0.1887 BFGS: 12 18:17:21 -372.224634 0.0567 BFGS: 13 18:17:21 -372.227175 0.0295 BFGS: 14 18:17:21 -372.227422 0.0284 BFGS: 15 18:17:21 -372.227502 0.0280 BFGS: 16 18:17:21 -372.227600 0.0274 BFGS: 17 18:17:21 -372.227758 0.0263 BFGS: 18 18:17:21 -372.228065 0.0236 BFGS: 19 18:17:21 -372.228599 0.0215 BFGS: 20 18:17:22 -372.229309 0.0249 BFGS: 21 18:17:22 -372.229864 0.0177 BFGS: 22 18:17:22 -372.230070 0.0081 BFGS: 23 18:17:22 -372.230105 0.0030 BFGS: 24 18:17:22 -372.230109 0.0008 BFGS: 25 18:17:22 -372.230110 0.0002 BFGS: 26 18:17:22 -372.230110 0.0000 BFGS: 27 18:17:23 -372.230110 0.0000 BFGS: 28 18:17:23 -372.230110 0.0000 BFGS: 29 18:17:23 -372.230110 0.0000 BFGS: 30 18:17:23 -372.230110 0.0000 BFGS: 31 18:17:23 -372.230110 0.0000 BFGS: 32 18:17:23 -372.230110 0.0000 Minimization converged after 32 steps. Maximum force component: 2.9402900710249588e-09 eV/Angstrom Maximum stress component: 6.652918448789154e-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 = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0.10752054 0.10752054 0.10752054] [0.89247946 0.89247946 0.10752054] [0.89247946 0.10752054 0.89247946] [0.10752054 0.89247946 0.89247946] [0.60752054 0.60752054 0.60752054] [0.39247946 0.39247946 0.60752054] [0.39247946 0.60752054 0.39247946] [0.60752054 0.39247946 0.39247946] [0.06733523 0.06733523 0.28760033] [0.93266477 0.93266477 0.28760033] [0.93266477 0.06733523 0.71239967] [0.06733523 0.93266477 0.71239967] [0.28760033 0.06733523 0.06733523] [0.28760033 0.93266477 0.93266477] [0.71239967 0.93266477 0.06733523] [0.71239967 0.06733523 0.93266477] [0.06733523 0.28760033 0.06733523] [0.93266477 0.28760033 0.93266477] [0.06733523 0.71239967 0.93266477] [0.93266477 0.71239967 0.06733523] [0.56733523 0.56733523 0.78760033] [0.43266477 0.43266477 0.78760033] [0.43266477 0.56733523 0.21239967] [0.56733523 0.43266477 0.21239967] [0.78760033 0.56733523 0.56733523] [0.78760033 0.43266477 0.43266477] [0.21239967 0.43266477 0.56733523] [0.21239967 0.56733523 0.43266477] [0.56733523 0.78760033 0.56733523] [0.43266477 0.78760033 0.43266477] [0.56733523 0.21239967 0.43266477] [0.43266477 0.21239967 0.56733523] [0.51540625 0.86588678 0.73304748] [0.48459375 0.13411322 0.73304748] [0.48459375 0.86588678 0.26695252] [0.51540625 0.13411322 0.26695252] [0.73304748 0.51540625 0.86588678] [0.73304748 0.48459375 0.13411322] [0.26695252 0.48459375 0.86588678] [0.26695252 0.51540625 0.13411322] [0.86588678 0.73304748 0.51540625] [0.13411322 0.73304748 0.48459375] [0.86588678 0.26695252 0.48459375] [0.13411322 0.26695252 0.51540625] [0.86588678 0.51540625 0.73304748] [0.13411322 0.48459375 0.73304748] [0.86588678 0.48459375 0.26695252] [0.13411322 0.51540625 0.26695252] [0.51540625 0.73304748 0.86588678] [0.48459375 0.73304748 0.13411322] [0.48459375 0.26695252 0.86588678] [0.51540625 0.26695252 0.13411322] [0.73304748 0.86588678 0.51540625] [0.73304748 0.13411322 0.48459375] [0.26695252 0.86588678 0.48459375] [0.26695252 0.13411322 0.51540625] [0.01540625 0.36588678 0.23304748] [0.98459375 0.63411322 0.23304748] [0.98459375 0.36588678 0.76695252] [0.01540625 0.63411322 0.76695252] [0.23304748 0.01540625 0.36588678] [0.23304748 0.98459375 0.63411322] [0.76695252 0.98459375 0.36588678] [0.76695252 0.01540625 0.63411322] [0.36588678 0.23304748 0.01540625] [0.63411322 0.23304748 0.98459375] [0.36588678 0.76695252 0.98459375] [0.63411322 0.76695252 0.01540625] [0.36588678 0.01540625 0.23304748] [0.63411322 0.98459375 0.23304748] [0.36588678 0.98459375 0.76695252] [0.63411322 0.01540625 0.76695252] [0.01540625 0.23304748 0.36588678] [0.98459375 0.23304748 0.63411322] [0.98459375 0.76695252 0.36588678] [0.01540625 0.76695252 0.63411322] [0.23304748 0.36588678 0.01540625] [0.23304748 0.63411322 0.98459375] [0.76695252 0.36588678 0.98459375] [0.76695252 0.63411322 0.01540625]] cellpar = Cell([[12.48665092144038, -5.792270014189775e-34, 2.618349532660731e-32], [6.415253700364033e-32, 12.48665092144038, -1.5001345729600325e-18], [1.298547916323071e-32, -1.5001345729598326e-18, 12.48665092144038]]) forces = [[ 7.92332881e-65 1.28258213e-32 1.28258213e-32] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.41267922e-09 1.41267922e-09 1.41267922e-09] [-1.41267922e-09 -1.41267922e-09 1.41267922e-09] [-1.41267922e-09 1.41267922e-09 -1.41267922e-09] [ 1.41267922e-09 -1.41267922e-09 -1.41267922e-09] [ 1.41267922e-09 1.41267922e-09 1.41267922e-09] [-1.41267922e-09 -1.41267922e-09 1.41267922e-09] [-1.41267922e-09 1.41267922e-09 -1.41267922e-09] [ 1.41267922e-09 -1.41267922e-09 -1.41267922e-09] [-1.14707557e-09 -1.14707557e-09 1.86865897e-09] [ 1.14707557e-09 1.14707557e-09 1.86865897e-09] [ 1.14707557e-09 -1.14707557e-09 -1.86865897e-09] [-1.14707557e-09 1.14707557e-09 -1.86865897e-09] [ 1.86865897e-09 -1.14707557e-09 -1.14707557e-09] [ 1.86865897e-09 1.14707557e-09 1.14707557e-09] [-1.86865897e-09 1.14707557e-09 -1.14707557e-09] [-1.86865897e-09 -1.14707557e-09 1.14707557e-09] [-1.14707557e-09 1.86865897e-09 -1.14707557e-09] [ 1.14707557e-09 1.86865897e-09 1.14707557e-09] [-1.14707557e-09 -1.86865897e-09 1.14707557e-09] [ 1.14707557e-09 -1.86865897e-09 -1.14707557e-09] [-1.14707557e-09 -1.14707557e-09 1.86865897e-09] [ 1.14707557e-09 1.14707557e-09 1.86865897e-09] [ 1.14707557e-09 -1.14707557e-09 -1.86865897e-09] [-1.14707557e-09 1.14707557e-09 -1.86865897e-09] [ 1.86865897e-09 -1.14707557e-09 -1.14707557e-09] [ 1.86865897e-09 1.14707557e-09 1.14707557e-09] [-1.86865897e-09 1.14707557e-09 -1.14707557e-09] [-1.86865897e-09 -1.14707557e-09 1.14707557e-09] [-1.14707557e-09 1.86865897e-09 -1.14707557e-09] [ 1.14707557e-09 1.86865897e-09 1.14707557e-09] [-1.14707557e-09 -1.86865897e-09 1.14707557e-09] [ 1.14707557e-09 -1.86865897e-09 -1.14707557e-09] [ 8.81102524e-10 -2.94029007e-09 -8.19135386e-10] [-8.81102524e-10 2.94029007e-09 -8.19135386e-10] [-8.81102524e-10 -2.94029007e-09 8.19135386e-10] [ 8.81102524e-10 2.94029007e-09 8.19135386e-10] [-8.19135386e-10 8.81102524e-10 -2.94029007e-09] [-8.19135386e-10 -8.81102524e-10 2.94029007e-09] [ 8.19135386e-10 -8.81102524e-10 -2.94029007e-09] [ 8.19135386e-10 8.81102524e-10 2.94029007e-09] [-2.94029007e-09 -8.19135386e-10 8.81102524e-10] [ 2.94029007e-09 -8.19135386e-10 -8.81102524e-10] [-2.94029007e-09 8.19135386e-10 -8.81102524e-10] [ 2.94029007e-09 8.19135386e-10 8.81102524e-10] [-2.94029007e-09 8.81102524e-10 -8.19135386e-10] [ 2.94029007e-09 -8.81102524e-10 -8.19135386e-10] [-2.94029007e-09 -8.81102524e-10 8.19135386e-10] [ 2.94029007e-09 8.81102524e-10 8.19135386e-10] [ 8.81102524e-10 -8.19135386e-10 -2.94029007e-09] [-8.81102524e-10 -8.19135386e-10 2.94029007e-09] [-8.81102524e-10 8.19135386e-10 -2.94029007e-09] [ 8.81102524e-10 8.19135386e-10 2.94029007e-09] [-8.19135386e-10 -2.94029007e-09 8.81102524e-10] [-8.19135386e-10 2.94029007e-09 -8.81102524e-10] [ 8.19135386e-10 -2.94029007e-09 -8.81102524e-10] [ 8.19135386e-10 2.94029007e-09 8.81102524e-10] [ 8.81102524e-10 -2.94029007e-09 -8.19135386e-10] [-8.81102524e-10 2.94029007e-09 -8.19135386e-10] [-8.81102524e-10 -2.94029007e-09 8.19135386e-10] [ 8.81102524e-10 2.94029007e-09 8.19135386e-10] [-8.19135386e-10 8.81102524e-10 -2.94029007e-09] [-8.19135386e-10 -8.81102524e-10 2.94029007e-09] [ 8.19135386e-10 -8.81102524e-10 -2.94029007e-09] [ 8.19135386e-10 8.81102524e-10 2.94029007e-09] [-2.94029007e-09 -8.19135386e-10 8.81102524e-10] [ 2.94029007e-09 -8.19135386e-10 -8.81102524e-10] [-2.94029007e-09 8.19135386e-10 -8.81102524e-10] [ 2.94029007e-09 8.19135386e-10 8.81102524e-10] [-2.94029007e-09 8.81102524e-10 -8.19135386e-10] [ 2.94029007e-09 -8.81102524e-10 -8.19135386e-10] [-2.94029007e-09 -8.81102524e-10 8.19135386e-10] [ 2.94029007e-09 8.81102524e-10 8.19135386e-10] [ 8.81102524e-10 -8.19135386e-10 -2.94029007e-09] [-8.81102524e-10 -8.19135386e-10 2.94029007e-09] [-8.81102524e-10 8.19135386e-10 -2.94029007e-09] [ 8.81102524e-10 8.19135386e-10 2.94029007e-09] [-8.19135386e-10 -2.94029007e-09 8.81102524e-10] [-8.19135386e-10 2.94029007e-09 -8.81102524e-10] [ 8.19135386e-10 -2.94029007e-09 -8.81102524e-10] [ 8.19135386e-10 2.94029007e-09 8.81102524e-10]] stress = [-6.65291845e-11 -6.65291845e-11 -6.65291845e-11 3.89107415e-27 -1.78068797e-59 1.38945005e-59] energy per atom = -4.539391582630451 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0