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: Sim_LAMMPS_ADP_StarikovGordeevLysogorskiy_2020_SiAuAl__SM_113843830602_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 15:15:05 -100.283295 0.756083 BFGS: 1 15:15:06 -100.473550 0.714532 BFGS: 2 15:15:06 -101.160991 0.450928 BFGS: 3 15:15:07 -101.508603 0.525734 BFGS: 4 15:15:07 -101.609190 0.510645 BFGS: 5 15:15:07 -101.728760 0.583472 BFGS: 6 15:15:08 -101.835202 0.652583 BFGS: 7 15:15:08 -101.984690 0.723011 BFGS: 8 15:15:08 -102.143327 0.806292 BFGS: 9 15:15:09 -102.282498 0.899110 BFGS: 10 15:15:09 -102.446495 0.953359 BFGS: 11 15:15:09 -102.633082 0.767077 BFGS: 12 15:15:10 -102.695174 0.682022 BFGS: 13 15:15:10 -102.895692 0.536170 BFGS: 14 15:15:11 -103.004177 0.423022 BFGS: 15 15:15:11 -103.045743 0.322877 BFGS: 16 15:15:11 -103.060822 0.268556 BFGS: 17 15:15:11 -103.100579 0.265661 BFGS: 18 15:15:12 -103.121024 0.254176 BFGS: 19 15:15:12 -103.132092 0.215435 BFGS: 20 15:15:13 -103.139497 0.181300 BFGS: 21 15:15:13 -103.143561 0.177361 BFGS: 22 15:15:13 -103.167836 0.122669 BFGS: 23 15:15:14 -103.183429 0.122214 BFGS: 24 15:15:14 -103.194632 0.090889 BFGS: 25 15:15:14 -103.200731 0.038603 BFGS: 26 15:15:14 -103.201385 0.030441 BFGS: 27 15:15:15 -103.201487 0.024797 BFGS: 28 15:15:15 -103.201512 0.024528 BFGS: 29 15:15:16 -103.201788 0.022073 BFGS: 30 15:15:16 -103.202204 0.018556 BFGS: 31 15:15:16 -103.203053 0.019331 BFGS: 32 15:15:16 -103.203901 0.015815 BFGS: 33 15:15:17 -103.204297 0.006172 BFGS: 34 15:15:17 -103.204352 0.001271 BFGS: 35 15:15:17 -103.204357 0.000247 BFGS: 36 15:15:17 -103.204357 0.000020 BFGS: 37 15:15:18 -103.204357 0.000002 BFGS: 38 15:15:18 -103.204357 0.000000 BFGS: 39 15:15:18 -103.204357 0.000000 Minimization converged after 39 steps. Maximum force component: 7.121109782126793e-09 eV/Angstrom Maximum stress component: 3.954147365203845e-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. 0.20387944] [0.66666667 0.33333333 0.53721277] [0.33333333 0.66666667 0.87054611] [1. 1. 0.79612056] [0.66666667 0.33333333 0.12945389] [0.33333333 0.66666667 0.46278723] [0.73292499 0.76929302 0.27102299] [0.23070698 0.96363197 0.27102299] [0.03636803 0.26707501 0.27102299] [0.39959166 0.10262636 0.60435632] [0.89737364 0.2969653 0.60435632] [0.7030347 0.60040834 0.60435632] [0.06625833 0.43595969 0.93768965] [0.56404031 0.63029864 0.93768965] [0.36970136 0.93374167 0.93768965] [0.26707501 0.23070698 0.72897701] [0.76929302 0.03636803 0.72897701] [0.96363197 0.73292499 0.72897701] [0.93374167 0.56404031 0.06231035] [0.43595969 0.36970136 0.06231035] [0.63029864 0.06625833 0.06231035] [0.60040834 0.89737364 0.39564368] [0.10262636 0.7030347 0.39564368] [0.2969653 0.39959166 0.39564368]] cellpar = Cell([[9.311572515225663, -1.0694588662794495e-13, -5.3001789040450657e-17], [-4.655786257612737, 8.06405834736643, -9.525570946888893e-18], [-3.1400185566015847e-17, 4.624032301772148e-15, 5.47113448279078]]) forces = [[-3.01380593e-26 4.43816852e-24 5.25122296e-09] [-3.01364269e-26 4.43816711e-24 5.25122296e-09] [-3.01364269e-26 4.43816711e-24 5.25122296e-09] [ 3.01413239e-26 -4.43817135e-24 -5.25122296e-09] [ 3.01413239e-26 -4.43817135e-24 -5.25122296e-09] [ 3.01380593e-26 -4.43816994e-24 -5.25122296e-09] [-6.26408077e-09 -3.39251340e-09 3.99606748e-09] [ 6.07004318e-09 -3.72859638e-09 3.99606748e-09] [ 1.94037597e-10 7.12110978e-09 3.99606748e-09] [-6.26408077e-09 -3.39251340e-09 3.99606748e-09] [ 6.07004318e-09 -3.72859638e-09 3.99606748e-09] [ 1.94037597e-10 7.12110978e-09 3.99606748e-09] [-6.26408077e-09 -3.39251340e-09 3.99606748e-09] [ 6.07004318e-09 -3.72859638e-09 3.99606748e-09] [ 1.94037597e-10 7.12110978e-09 3.99606748e-09] [ 6.26408077e-09 3.39251340e-09 -3.99606748e-09] [-6.07004318e-09 3.72859638e-09 -3.99606748e-09] [-1.94037597e-10 -7.12110978e-09 -3.99606748e-09] [ 6.26408077e-09 3.39251340e-09 -3.99606748e-09] [-6.07004318e-09 3.72859638e-09 -3.99606748e-09] [-1.94037597e-10 -7.12110978e-09 -3.99606748e-09] [ 6.26408077e-09 3.39251340e-09 -3.99606748e-09] [-6.07004318e-09 3.72859638e-09 -3.99606748e-09] [-1.94037597e-10 -7.12110978e-09 -3.99606748e-09]] stress = [ 3.95414737e-10 3.95414737e-10 2.81621011e-10 -1.99540943e-25 5.00811059e-26 -4.87316510e-27] energy per atom = -4.300181536626883 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0