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 16:07:06 -100.283295 0.7561 BFGS: 1 16:07:07 -100.473550 0.7145 BFGS: 2 16:07:07 -101.160991 0.4509 BFGS: 3 16:07:08 -101.508603 0.5257 BFGS: 4 16:07:08 -101.609190 0.5106 BFGS: 5 16:07:09 -101.728760 0.5835 BFGS: 6 16:07:09 -101.835202 0.6526 BFGS: 7 16:07:09 -101.984690 0.7230 BFGS: 8 16:07:10 -102.143327 0.8063 BFGS: 9 16:07:10 -102.282498 0.8991 BFGS: 10 16:07:10 -102.446495 0.9534 BFGS: 11 16:07:10 -102.633082 0.7671 BFGS: 12 16:07:11 -102.695174 0.6820 BFGS: 13 16:07:11 -102.895692 0.5362 BFGS: 14 16:07:11 -103.004177 0.4230 BFGS: 15 16:07:11 -103.045743 0.3229 BFGS: 16 16:07:12 -103.060822 0.2686 BFGS: 17 16:07:12 -103.100579 0.2657 BFGS: 18 16:07:12 -103.121024 0.2542 BFGS: 19 16:07:12 -103.132092 0.2154 BFGS: 20 16:07:12 -103.139497 0.1813 BFGS: 21 16:07:12 -103.143561 0.1774 BFGS: 22 16:07:12 -103.167836 0.1227 BFGS: 23 16:07:13 -103.183429 0.1222 BFGS: 24 16:07:13 -103.194632 0.0909 BFGS: 25 16:07:13 -103.200731 0.0386 BFGS: 26 16:07:13 -103.201385 0.0304 BFGS: 27 16:07:13 -103.201487 0.0248 BFGS: 28 16:07:13 -103.201512 0.0245 BFGS: 29 16:07:14 -103.201788 0.0221 BFGS: 30 16:07:14 -103.202204 0.0186 BFGS: 31 16:07:14 -103.203053 0.0193 BFGS: 32 16:07:14 -103.203901 0.0158 BFGS: 33 16:07:15 -103.204297 0.0062 BFGS: 34 16:07:15 -103.204352 0.0013 BFGS: 35 16:07:15 -103.204357 0.0002 BFGS: 36 16:07:15 -103.204357 0.0000 BFGS: 37 16:07:15 -103.204357 0.0000 BFGS: 38 16:07:15 -103.204357 0.0000 BFGS: 39 16:07:15 -103.204357 0.0000 Minimization converged after 39 steps. Maximum force component: 7.121104753186105e-09 eV/Angstrom Maximum stress component: 3.954147301949849e-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([[9.31157251522574, 1.777746548427383e-13, -5.300178904068937e-17], [-4.655786257613023, 8.064058347366359, -9.525570946828185e-18], [-3.140018556601495e-17, 4.624032301772153e-15, 5.471134482790781]]) forces = [[-3.01365040e-26 4.43817562e-24 5.25123638e-09] [-3.01358918e-26 4.43817598e-24 5.25123638e-09] [-3.01348716e-26 4.43817562e-24 5.25123638e-09] [ 3.01309948e-26 -4.43817881e-24 -5.25123638e-09] [ 3.01299746e-26 -4.43817845e-24 -5.25123638e-09] [ 3.01283423e-26 -4.43817562e-24 -5.25123638e-09] [-6.26408364e-09 -3.39249838e-09 3.99606750e-09] [ 6.07003160e-09 -3.72860638e-09 3.99606750e-09] [ 1.94052045e-10 7.12110475e-09 3.99606750e-09] [-6.26408364e-09 -3.39249838e-09 3.99606750e-09] [ 6.07003160e-09 -3.72860638e-09 3.99606750e-09] [ 1.94052045e-10 7.12110475e-09 3.99606750e-09] [-6.26408364e-09 -3.39249838e-09 3.99606750e-09] [ 6.07003160e-09 -3.72860638e-09 3.99606750e-09] [ 1.94052045e-10 7.12110475e-09 3.99606750e-09] [ 6.26408364e-09 3.39249838e-09 -3.99606750e-09] [-6.07003160e-09 3.72860638e-09 -3.99606750e-09] [-1.94052045e-10 -7.12110475e-09 -3.99606750e-09] [ 6.26408364e-09 3.39249838e-09 -3.99606750e-09] [-6.07003160e-09 3.72860638e-09 -3.99606750e-09] [-1.94052045e-10 -7.12110475e-09 -3.99606750e-09] [ 6.26408364e-09 3.39249838e-09 -3.99606750e-09] [-6.07003160e-09 3.72860638e-09 -3.99606750e-09] [-1.94052045e-10 -7.12110475e-09 -3.99606750e-09]] stress = [ 3.95414730e-10 3.95414730e-10 2.81620605e-10 -1.99541108e-25 5.00810369e-26 3.49760441e-26] energy per atom = -4.300181536626892 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0