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: MEAM_LAMMPS_Lee_2007_Si__MO_774917820956_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 16:30:16 -361.844675 1.103406 BFGS: 1 16:30:16 -362.521665 0.522496 BFGS: 2 16:30:16 -362.758755 0.339058 BFGS: 3 16:30:16 -362.772979 0.338171 BFGS: 4 16:30:16 -362.821651 0.326816 BFGS: 5 16:30:16 -362.833166 0.320576 BFGS: 6 16:30:17 -362.867291 0.299712 BFGS: 7 16:30:17 -362.898309 0.278903 BFGS: 8 16:30:17 -362.928750 0.258259 BFGS: 9 16:30:17 -362.958452 0.237737 BFGS: 10 16:30:18 -362.987058 0.217281 BFGS: 11 16:30:18 -363.014534 0.210327 BFGS: 12 16:30:18 -363.041028 0.244526 BFGS: 13 16:30:18 -363.066668 0.265863 BFGS: 14 16:30:18 -363.091453 0.274852 BFGS: 15 16:30:18 -363.115223 0.271833 BFGS: 16 16:30:18 -363.137655 0.256755 BFGS: 17 16:30:18 -363.158248 0.229007 BFGS: 18 16:30:18 -363.176294 0.187014 BFGS: 19 16:30:19 -363.190789 0.127051 BFGS: 20 16:30:19 -363.200107 0.043845 BFGS: 21 16:30:19 -363.202625 0.037212 BFGS: 22 16:30:19 -363.205919 0.050746 BFGS: 23 16:30:19 -363.208135 0.066909 BFGS: 24 16:30:20 -363.210379 0.060775 BFGS: 25 16:30:20 -363.212621 0.036457 BFGS: 26 16:30:20 -363.214199 0.010329 BFGS: 27 16:30:20 -363.214651 0.003463 BFGS: 28 16:30:20 -363.214697 0.001816 BFGS: 29 16:30:20 -363.214698 0.000514 BFGS: 30 16:30:21 -363.214698 0.000224 BFGS: 31 16:30:21 -363.214698 0.000073 BFGS: 32 16:30:21 -363.214698 0.000051 BFGS: 33 16:30:21 -363.214698 0.000024 BFGS: 34 16:30:22 -363.214698 0.000009 BFGS: 35 16:30:22 -363.214698 0.000003 BFGS: 36 16:30:22 -363.214698 0.000001 BFGS: 37 16:30:22 -363.214698 0.000000 BFGS: 38 16:30:23 -363.214698 0.000000 BFGS: 39 16:30:23 -363.214698 0.000000 Minimization converged after 39 steps. Maximum force component: 6.45717446410658e-09 eV/Angstrom Maximum stress component: 6.337389822350141e-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 ] [0.10867612 0.10867612 0.10867612] [0.89132388 0.89132388 0.10867612] [0.89132388 0.10867612 0.89132388] [0.10867612 0.89132388 0.89132388] [0.60867612 0.60867612 0.60867612] [0.39132388 0.39132388 0.60867612] [0.39132388 0.60867612 0.39132388] [0.60867612 0.39132388 0.39132388] [0.06717119 0.06717119 0.29348204] [0.93282881 0.93282881 0.29348204] [0.93282881 0.06717119 0.70651796] [0.06717119 0.93282881 0.70651796] [0.29348204 0.06717119 0.06717119] [0.29348204 0.93282881 0.93282881] [0.70651796 0.93282881 0.06717119] [0.70651796 0.06717119 0.93282881] [0.06717119 0.29348204 0.06717119] [0.93282881 0.29348204 0.93282881] [0.06717119 0.70651796 0.93282881] [0.93282881 0.70651796 0.06717119] [0.56717119 0.56717119 0.79348204] [0.43282881 0.43282881 0.79348204] [0.43282881 0.56717119 0.20651796] [0.56717119 0.43282881 0.20651796] [0.79348204 0.56717119 0.56717119] [0.79348204 0.43282881 0.43282881] [0.20651796 0.43282881 0.56717119] [0.20651796 0.56717119 0.43282881] [0.56717119 0.79348204 0.56717119] [0.43282881 0.79348204 0.43282881] [0.56717119 0.20651796 0.43282881] [0.43282881 0.20651796 0.56717119] [0.52211791 0.86631812 0.7367279 ] [0.47788209 0.13368188 0.7367279 ] [0.47788209 0.86631812 0.2632721 ] [0.52211791 0.13368188 0.2632721 ] [0.7367279 0.52211791 0.86631812] [0.7367279 0.47788209 0.13368188] [0.2632721 0.47788209 0.86631812] [0.2632721 0.52211791 0.13368188] [0.86631812 0.7367279 0.52211791] [0.13368188 0.7367279 0.47788209] [0.86631812 0.2632721 0.47788209] [0.13368188 0.2632721 0.52211791] [0.86631812 0.52211791 0.7367279 ] [0.13368188 0.47788209 0.7367279 ] [0.86631812 0.47788209 0.2632721 ] [0.13368188 0.52211791 0.2632721 ] [0.52211791 0.7367279 0.86631812] [0.47788209 0.7367279 0.13368188] [0.47788209 0.2632721 0.86631812] [0.52211791 0.2632721 0.13368188] [0.7367279 0.86631812 0.52211791] [0.7367279 0.13368188 0.47788209] [0.2632721 0.86631812 0.47788209] [0.2632721 0.13368188 0.52211791] [0.02211791 0.36631812 0.2367279 ] [0.97788209 0.63368188 0.2367279 ] [0.97788209 0.36631812 0.7632721 ] [0.02211791 0.63368188 0.7632721 ] [0.2367279 0.02211791 0.36631812] [0.2367279 0.97788209 0.63368188] [0.7632721 0.97788209 0.36631812] [0.7632721 0.02211791 0.63368188] [0.36631812 0.2367279 0.02211791] [0.63368188 0.2367279 0.97788209] [0.36631812 0.7632721 0.97788209] [0.63368188 0.7632721 0.02211791] [0.36631812 0.02211791 0.2367279 ] [0.63368188 0.97788209 0.2367279 ] [0.36631812 0.97788209 0.7632721 ] [0.63368188 0.02211791 0.7632721 ] [0.02211791 0.2367279 0.36631812] [0.97788209 0.2367279 0.63368188] [0.97788209 0.7632721 0.36631812] [0.02211791 0.7632721 0.63368188] [0.2367279 0.36631812 0.02211791] [0.2367279 0.63368188 0.97788209] [0.7632721 0.36631812 0.97788209] [0.7632721 0.63368188 0.02211791]] cellpar = Cell([[12.358031308277802, -3.033179276233398e-32, 3.491887804282771e-33], [6.165164992548944e-33, 12.358031308277802, 2.3100685894608327e-18], [-4.441643935364251e-33, 2.3100685894610365e-18, 12.358031308277802]]) forces = [[ 4.06198657e-31 4.06198657e-31 4.06198657e-31] [ 4.06198657e-31 4.06198657e-31 4.06198657e-31] [ 5.25874104e-09 5.25874104e-09 5.25874104e-09] [-5.25874104e-09 -5.25874104e-09 5.25874104e-09] [-5.25874104e-09 5.25874104e-09 -5.25874104e-09] [ 5.25874104e-09 -5.25874104e-09 -5.25874104e-09] [ 5.25874104e-09 5.25874104e-09 5.25874104e-09] [-5.25874104e-09 -5.25874104e-09 5.25874104e-09] [-5.25874104e-09 5.25874104e-09 -5.25874104e-09] [ 5.25874104e-09 -5.25874104e-09 -5.25874104e-09] [ 4.19135707e-09 4.19135707e-09 -4.38187007e-09] [-4.19135707e-09 -4.19135707e-09 -4.38187007e-09] [-4.19135707e-09 4.19135707e-09 4.38187007e-09] [ 4.19135707e-09 -4.19135707e-09 4.38187007e-09] [-4.38187007e-09 4.19135707e-09 4.19135707e-09] [-4.38187007e-09 -4.19135707e-09 -4.19135707e-09] [ 4.38187007e-09 -4.19135707e-09 4.19135707e-09] [ 4.38187007e-09 4.19135707e-09 -4.19135707e-09] [ 4.19135707e-09 -4.38187007e-09 4.19135707e-09] [-4.19135707e-09 -4.38187007e-09 -4.19135707e-09] [ 4.19135707e-09 4.38187007e-09 -4.19135707e-09] [-4.19135707e-09 4.38187007e-09 4.19135707e-09] [ 4.19135707e-09 4.19135707e-09 -4.38187007e-09] [-4.19135707e-09 -4.19135707e-09 -4.38187007e-09] [-4.19135707e-09 4.19135707e-09 4.38187007e-09] [ 4.19135707e-09 -4.19135707e-09 4.38187007e-09] [-4.38187007e-09 4.19135707e-09 4.19135707e-09] [-4.38187007e-09 -4.19135707e-09 -4.19135707e-09] [ 4.38187007e-09 -4.19135707e-09 4.19135707e-09] [ 4.38187007e-09 4.19135707e-09 -4.19135707e-09] [ 4.19135707e-09 -4.38187007e-09 4.19135707e-09] [-4.19135707e-09 -4.38187007e-09 -4.19135707e-09] [ 4.19135707e-09 4.38187007e-09 -4.19135707e-09] [-4.19135707e-09 4.38187007e-09 4.19135707e-09] [ 8.54249130e-10 -6.45717446e-09 2.57908853e-09] [-8.54249130e-10 6.45717446e-09 2.57908853e-09] [-8.54249130e-10 -6.45717446e-09 -2.57908853e-09] [ 8.54249130e-10 6.45717446e-09 -2.57908853e-09] [ 2.57908853e-09 8.54249130e-10 -6.45717446e-09] [ 2.57908853e-09 -8.54249130e-10 6.45717446e-09] [-2.57908853e-09 -8.54249130e-10 -6.45717446e-09] [-2.57908853e-09 8.54249130e-10 6.45717446e-09] [-6.45717446e-09 2.57908853e-09 8.54249130e-10] [ 6.45717446e-09 2.57908853e-09 -8.54249130e-10] [-6.45717446e-09 -2.57908853e-09 -8.54249130e-10] [ 6.45717446e-09 -2.57908853e-09 8.54249130e-10] [-6.45717446e-09 8.54249130e-10 2.57908853e-09] [ 6.45717446e-09 -8.54249130e-10 2.57908853e-09] [-6.45717446e-09 -8.54249130e-10 -2.57908853e-09] [ 6.45717446e-09 8.54249130e-10 -2.57908853e-09] [ 8.54249130e-10 2.57908853e-09 -6.45717446e-09] [-8.54249130e-10 2.57908853e-09 6.45717446e-09] [-8.54249130e-10 -2.57908853e-09 -6.45717446e-09] [ 8.54249130e-10 -2.57908853e-09 6.45717446e-09] [ 2.57908853e-09 -6.45717446e-09 8.54249130e-10] [ 2.57908853e-09 6.45717446e-09 -8.54249130e-10] [-2.57908853e-09 -6.45717446e-09 -8.54249130e-10] [-2.57908853e-09 6.45717446e-09 8.54249130e-10] [ 8.54249130e-10 -6.45717446e-09 2.57908853e-09] [-8.54249130e-10 6.45717446e-09 2.57908853e-09] [-8.54249130e-10 -6.45717446e-09 -2.57908853e-09] [ 8.54249130e-10 6.45717446e-09 -2.57908853e-09] [ 2.57908853e-09 8.54249130e-10 -6.45717446e-09] [ 2.57908853e-09 -8.54249130e-10 6.45717446e-09] [-2.57908853e-09 -8.54249130e-10 -6.45717446e-09] [-2.57908853e-09 8.54249130e-10 6.45717446e-09] [-6.45717446e-09 2.57908853e-09 8.54249130e-10] [ 6.45717446e-09 2.57908853e-09 -8.54249130e-10] [-6.45717446e-09 -2.57908853e-09 -8.54249130e-10] [ 6.45717446e-09 -2.57908853e-09 8.54249130e-10] [-6.45717446e-09 8.54249130e-10 2.57908853e-09] [ 6.45717446e-09 -8.54249130e-10 2.57908853e-09] [-6.45717446e-09 -8.54249130e-10 -2.57908853e-09] [ 6.45717446e-09 8.54249130e-10 -2.57908853e-09] [ 8.54249130e-10 2.57908853e-09 -6.45717446e-09] [-8.54249130e-10 2.57908853e-09 6.45717446e-09] [-8.54249130e-10 -2.57908853e-09 -6.45717446e-09] [ 8.54249130e-10 -2.57908853e-09 6.45717446e-09] [ 2.57908853e-09 -6.45717446e-09 8.54249130e-10] [ 2.57908853e-09 6.45717446e-09 -8.54249130e-10] [-2.57908853e-09 -6.45717446e-09 -8.54249130e-10] [-2.57908853e-09 6.45717446e-09 8.54249130e-10]] stress = [-6.33738982e-11 -6.33738982e-11 -6.33738982e-11 1.97257193e-28 -4.30447912e-34 -1.31289750e-51] energy per atom = -4.429447539703243 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0