element(s): ['O', 'Si'] AFLOW prototype label: A2B_cP72_223_jk_j Parameter names: ['a', 'y1', 'y2', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.7882', '0.64988921', '0.13690715', '0.64794988', '0.81519125'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.25 0.64988921 0.14988921] [0. 0.64794988 0.81519125] [0.25 0.13690715 0.63690715]] spacegroup = 223 cell = [[10.7882, 0, 0], [0, 10.7882, 0], [0, 0, 10.7882]] ========================================= Step Time Energy fmax BFGS: 0 10:24:24 -534.839883 2.737690 BFGS: 1 10:24:24 -538.017433 1.259000 BFGS: 2 10:24:24 -539.007479 0.351482 BFGS: 3 10:24:25 -539.076934 0.279860 BFGS: 4 10:24:25 -539.143783 0.202509 BFGS: 5 10:24:26 -539.150449 0.206923 BFGS: 6 10:24:26 -539.156716 0.207260 BFGS: 7 10:24:27 -539.160419 0.203852 BFGS: 8 10:24:27 -539.175498 0.186354 BFGS: 9 10:24:28 -539.193707 0.190602 BFGS: 10 10:24:28 -539.213027 0.209137 BFGS: 11 10:24:29 -539.232996 0.209370 BFGS: 12 10:24:29 -539.252640 0.196407 BFGS: 13 10:24:30 -539.270895 0.173441 BFGS: 14 10:24:30 -539.286751 0.142734 BFGS: 15 10:24:31 -539.299329 0.105878 BFGS: 16 10:24:31 -539.307900 0.063796 BFGS: 17 10:24:32 -539.311816 0.016328 BFGS: 18 10:24:32 -539.311990 0.002673 BFGS: 19 10:24:33 -539.311995 0.001220 BFGS: 20 10:24:33 -539.311997 0.000024 BFGS: 21 10:24:34 -539.311997 0.000003 BFGS: 22 10:24:34 -539.311997 0.000000 BFGS: 23 10:24:35 -539.311997 0.000000 BFGS: 24 10:24:35 -539.311997 0.000000 Minimization converged after 24 steps. Maximum force component: 2.4238167785400628e-09 eV/Angstrom Maximum stress component: 8.900071143188845e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', '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 = [[2.50000000e-01 6.54860374e-01 1.54860374e-01] [7.50000000e-01 3.45139626e-01 1.54860374e-01] [7.50000000e-01 6.54860374e-01 8.45139626e-01] [2.50000000e-01 3.45139626e-01 8.45139626e-01] [1.54860374e-01 2.50000000e-01 6.54860374e-01] [1.54860374e-01 7.50000000e-01 3.45139626e-01] [8.45139626e-01 7.50000000e-01 6.54860374e-01] [8.45139626e-01 2.50000000e-01 3.45139626e-01] [6.54860374e-01 1.54860374e-01 2.50000000e-01] [3.45139626e-01 1.54860374e-01 7.50000000e-01] [6.54860374e-01 8.45139626e-01 7.50000000e-01] [3.45139626e-01 8.45139626e-01 2.50000000e-01] [7.50000000e-01 3.45139626e-01 8.45139626e-01] [2.50000000e-01 6.54860374e-01 8.45139626e-01] [2.50000000e-01 3.45139626e-01 1.54860374e-01] [7.50000000e-01 6.54860374e-01 1.54860374e-01] [8.45139626e-01 7.50000000e-01 3.45139626e-01] [8.45139626e-01 2.50000000e-01 6.54860374e-01] [1.54860374e-01 2.50000000e-01 3.45139626e-01] [1.54860374e-01 7.50000000e-01 6.54860374e-01] [3.45139626e-01 8.45139626e-01 7.50000000e-01] [6.54860374e-01 8.45139626e-01 2.50000000e-01] [3.45139626e-01 1.54860374e-01 2.50000000e-01] [6.54860374e-01 1.54860374e-01 7.50000000e-01] [4.11643471e-17 6.49094636e-01 8.05721678e-01] [4.11643471e-17 3.50905364e-01 8.05721678e-01] [4.11643471e-17 6.49094636e-01 1.94278322e-01] [4.11643471e-17 3.50905364e-01 1.94278322e-01] [8.05721678e-01 1.77277677e-35 6.49094636e-01] [8.05721678e-01 3.54555354e-35 3.50905364e-01] [1.94278322e-01 5.31833031e-35 6.49094636e-01] [1.94278322e-01 3.54555354e-35 3.50905364e-01] [6.49094636e-01 8.05721678e-01 2.05821736e-17] [3.50905364e-01 8.05721678e-01 2.05821736e-17] [6.49094636e-01 1.94278322e-01 2.05821736e-17] [3.50905364e-01 1.94278322e-01 2.05821736e-17] [1.49094636e-01 5.00000000e-01 6.94278322e-01] [8.50905364e-01 5.00000000e-01 6.94278322e-01] [1.49094636e-01 5.00000000e-01 3.05721678e-01] [8.50905364e-01 5.00000000e-01 3.05721678e-01] [5.00000000e-01 3.05721678e-01 8.50905364e-01] [5.00000000e-01 3.05721678e-01 1.49094636e-01] [5.00000000e-01 6.94278322e-01 8.50905364e-01] [5.00000000e-01 6.94278322e-01 1.49094636e-01] [3.05721678e-01 1.49094636e-01 5.00000000e-01] [3.05721678e-01 8.50905364e-01 5.00000000e-01] [6.94278322e-01 1.49094636e-01 5.00000000e-01] [6.94278322e-01 8.50905364e-01 5.00000000e-01] [2.50000000e-01 1.37378582e-01 6.37378582e-01] [7.50000000e-01 8.62621418e-01 6.37378582e-01] [7.50000000e-01 1.37378582e-01 3.62621418e-01] [2.50000000e-01 8.62621418e-01 3.62621418e-01] [6.37378582e-01 2.50000000e-01 1.37378582e-01] [6.37378582e-01 7.50000000e-01 8.62621418e-01] [3.62621418e-01 7.50000000e-01 1.37378582e-01] [3.62621418e-01 2.50000000e-01 8.62621418e-01] [1.37378582e-01 6.37378582e-01 2.50000000e-01] [8.62621418e-01 6.37378582e-01 7.50000000e-01] [1.37378582e-01 3.62621418e-01 7.50000000e-01] [8.62621418e-01 3.62621418e-01 2.50000000e-01] [7.50000000e-01 8.62621418e-01 3.62621418e-01] [2.50000000e-01 1.37378582e-01 3.62621418e-01] [2.50000000e-01 8.62621418e-01 6.37378582e-01] [7.50000000e-01 1.37378582e-01 6.37378582e-01] [3.62621418e-01 7.50000000e-01 8.62621418e-01] [3.62621418e-01 2.50000000e-01 1.37378582e-01] [6.37378582e-01 2.50000000e-01 8.62621418e-01] [6.37378582e-01 7.50000000e-01 1.37378582e-01] [8.62621418e-01 3.62621418e-01 7.50000000e-01] [1.37378582e-01 3.62621418e-01 2.50000000e-01] [8.62621418e-01 6.37378582e-01 2.50000000e-01] [1.37378582e-01 6.37378582e-01 7.50000000e-01]] cellpar = Cell([[10.863916857682433, -2.405609561467471e-32, 3.0160876151480694e-32], [4.27834719637758e-32, 10.863916857682433, -1.643414757361588e-18], [-3.0049253877143577e-32, -1.6434147573615348e-18, 10.863916857682433]]) forces = [[ 1.42835321e-30 -1.38249682e-09 -1.38249682e-09] [-3.57088304e-31 1.38249682e-09 -1.38249682e-09] [-9.26838942e-42 -1.38249682e-09 1.38249682e-09] [-1.07126491e-30 1.38249682e-09 1.38249682e-09] [-1.38249682e-09 2.09312663e-28 -1.38249682e-09] [-1.38249682e-09 -2.09178755e-28 1.38249682e-09] [ 1.38249682e-09 2.08955575e-28 -1.38249682e-09] [ 1.38249682e-09 -2.10026840e-28 1.38249682e-09] [-1.38249682e-09 -1.38249682e-09 2.09312663e-28] [ 1.38249682e-09 -1.38249682e-09 2.09134119e-28] [-1.38249682e-09 1.38249682e-09 -2.09491207e-28] [ 1.38249682e-09 1.38249682e-09 -2.10277917e-28] [ 1.62050357e-42 1.38249682e-09 1.38249682e-09] [ 1.91934963e-30 -1.38249682e-09 1.38249682e-09] [ 9.26838942e-42 1.38249682e-09 -1.38249682e-09] [ 3.57088304e-31 -1.38249682e-09 -1.38249682e-09] [ 1.38249682e-09 -2.09669751e-28 1.38249682e-09] [ 1.38249682e-09 2.09134119e-28 -1.38249682e-09] [-1.38249682e-09 -2.09669751e-28 1.38249682e-09] [-1.38249682e-09 2.08598487e-28 -1.38249682e-09] [ 1.38249682e-09 1.38249682e-09 -2.09491207e-28] [-1.38249682e-09 1.38249682e-09 -2.09134119e-28] [ 1.38249682e-09 -1.38249682e-09 2.09892932e-28] [-1.38249682e-09 -1.38249682e-09 2.08777031e-28] [-1.56042758e-41 -2.42381678e-09 2.19054551e-09] [-2.23180190e-32 2.42381678e-09 2.19054551e-09] [-1.78544152e-31 -2.42381678e-09 -2.19054551e-09] [-8.92720759e-32 2.42381678e-09 -2.19054551e-09] [ 2.19054551e-09 3.66657469e-28 -2.42381678e-09] [ 2.19054551e-09 -3.66568197e-28 2.42381678e-09] [-2.19054551e-09 3.66478925e-28 -2.42381678e-09] [-2.19054551e-09 -3.66746741e-28 2.42381678e-09] [-2.42381678e-09 2.19054551e-09 -3.31369880e-28] [ 2.42381678e-09 2.19054551e-09 -3.31369880e-28] [-2.42381678e-09 -2.19054551e-09 3.31191336e-28] [ 2.42381678e-09 -2.19054551e-09 3.31280608e-28] [-2.42381678e-09 3.31191336e-28 -2.19054551e-09] [ 2.42381678e-09 3.31369880e-28 -2.19054551e-09] [-2.42381678e-09 -3.31459152e-28 2.19054551e-09] [ 2.42381678e-09 -3.31280608e-28 2.19054551e-09] [ 2.78975237e-32 2.19054551e-09 2.42381678e-09] [ 2.67816228e-31 2.19054551e-09 -2.42381678e-09] [-8.92720759e-32 -2.19054551e-09 2.42381678e-09] [-1.78544152e-31 -2.19054551e-09 -2.42381678e-09] [ 2.19054551e-09 -2.42381678e-09 3.66545879e-28] [ 2.19054551e-09 2.42381678e-09 -3.66880650e-28] [-2.19054551e-09 -2.42381678e-09 3.66545879e-28] [-2.19054551e-09 2.42381678e-09 -3.66657469e-28] [ 8.92720759e-32 1.12764713e-09 1.12764713e-09] [-1.78544152e-31 -1.12764713e-09 1.12764713e-09] [-1.89703161e-31 1.12764713e-09 -1.12764713e-09] [-1.33908114e-31 -1.12764713e-09 -1.12764713e-09] [ 1.12764713e-09 -1.70805481e-28 1.12764713e-09] [ 1.12764713e-09 1.70671572e-28 -1.12764713e-09] [-1.12764713e-09 -1.70314484e-28 1.12764713e-09] [-1.12764713e-09 1.70582300e-28 -1.12764713e-09] [ 1.12764713e-09 1.12764713e-09 -1.70760844e-28] [-1.12764713e-09 1.12764713e-09 -1.70493028e-28] [ 1.12764713e-09 -1.12764713e-09 1.70827799e-28] [-1.12764713e-09 -1.12764713e-09 1.70582300e-28] [ 3.57088304e-31 -1.12764713e-09 -1.12764713e-09] [ 1.36000428e-31 1.12764713e-09 -1.12764713e-09] [ 4.46360380e-31 -1.12764713e-09 1.12764713e-09] [ 1.78544152e-31 1.12764713e-09 1.12764713e-09] [-1.12764713e-09 1.70537664e-28 -1.12764713e-09] [-1.12764713e-09 -1.70582300e-28 1.12764713e-09] [ 1.12764713e-09 1.70403756e-28 -1.12764713e-09] [ 1.12764713e-09 -1.70493028e-28 1.12764713e-09] [-1.12764713e-09 -1.12764713e-09 1.70493028e-28] [ 1.12764713e-09 -1.12764713e-09 1.70582300e-28] [-1.12764713e-09 1.12764713e-09 -1.70693890e-28] [ 1.12764713e-09 1.12764713e-09 -1.70582300e-28]] stress = [-8.90007114e-11 -8.90007114e-11 -8.90007114e-11 -4.84856967e-29 2.78494309e-34 -1.53752610e-52] energy per atom = -7.490444400169433 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0