element(s): ['Ca', 'O', 'Si'] AFLOW prototype label: AB3C_cI40_204_ab_g_c Parameter names: ['a', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.2168', '0.2596722', '0.76000304'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Ca', 'O', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.5 0.5 ] [0. 0.2596722 0.76000304] [0.25 0.25 0.25 ]] spacegroup = 204 cell = [[7.2168, 0, 0], [0, 7.2168, 0], [0, 0, 7.2168]] ========================================= Step Time Energy fmax BFGS: 0 12:14:17 -591.564055 0.564342 BFGS: 1 12:14:17 -591.633519 0.558015 BFGS: 2 12:14:17 -591.962398 0.511488 BFGS: 3 12:14:18 -592.162184 0.455502 BFGS: 4 12:14:18 -592.261706 0.391973 BFGS: 5 12:14:18 -592.287671 0.337119 BFGS: 6 12:14:18 -592.295604 0.319770 BFGS: 7 12:14:18 -592.331844 0.250955 BFGS: 8 12:14:18 -592.365967 0.181758 BFGS: 9 12:14:19 -592.396389 0.113823 BFGS: 10 12:14:19 -592.419481 0.086917 BFGS: 11 12:14:19 -592.428686 0.032842 BFGS: 12 12:14:19 -592.429189 0.014167 BFGS: 13 12:14:19 -592.429194 0.000389 BFGS: 14 12:14:19 -592.429179 0.000108 BFGS: 15 12:14:19 -592.429182 0.000022 BFGS: 16 12:14:19 -592.429181 0.000001 BFGS: 17 12:14:20 -592.429170 0.000000 BFGS: 18 12:14:20 -592.429169 0.000000 BFGS: 19 12:14:20 -592.429169 0.000000 Minimization converged after 19 steps. Maximum force component: 1.6666717150589675e-09 eV/Angstrom Maximum stress component: 3.321455657371658e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', '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'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 3.65691562e-54 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 3.65691562e-54 0.00000000e+00] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [0.00000000e+00 2.50000000e-01 7.50000000e-01] [0.00000000e+00 7.50000000e-01 7.50000000e-01] [5.32967302e-37 2.50000000e-01 2.50000000e-01] [0.00000000e+00 7.50000000e-01 2.50000000e-01] [7.50000000e-01 0.00000000e+00 2.50000000e-01] [7.50000000e-01 0.00000000e+00 7.50000000e-01] [2.50000000e-01 4.70044681e-37 2.50000000e-01] [2.50000000e-01 0.00000000e+00 7.50000000e-01] [2.50000000e-01 7.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 0.00000000e+00] [2.50000000e-01 2.50000000e-01 5.64176065e-37] [7.50000000e-01 2.50000000e-01 3.76464311e-37] [5.00000000e-01 7.50000000e-01 2.50000000e-01] [5.00000000e-01 2.50000000e-01 2.50000000e-01] [5.00000000e-01 7.50000000e-01 7.50000000e-01] [5.00000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 5.00000000e-01 7.50000000e-01] [7.50000000e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 5.00000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01]] cellpar = Cell([[7.137495258162878, -5.505661199287326e-38, 0.0], [-3.9661621154452545e-37, 7.137495258162878, 0.0], [0.0, 0.0, 7.137495258162878]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.06796884e-47 5.52110892e-10 1.66667172e-09] [ 3.06796884e-47 -5.52110892e-10 1.66667172e-09] [-3.06796884e-47 5.52110892e-10 -1.66667172e-09] [ 5.86509476e-32 -5.52110892e-10 -1.66667172e-09] [ 1.66667172e-09 -1.28562324e-47 5.52110892e-10] [ 1.66667172e-09 -1.28562324e-47 -5.52110892e-10] [-1.66667172e-09 1.28562324e-47 5.52110892e-10] [-1.66667172e-09 5.86509476e-32 -5.52110892e-10] [ 5.52110892e-10 1.66667172e-09 0.00000000e+00] [-5.52110892e-10 1.66667172e-09 0.00000000e+00] [ 5.52110892e-10 -1.66667172e-09 0.00000000e+00] [-5.52110892e-10 -1.66667172e-09 5.86509476e-32] [-3.06796884e-47 5.52110892e-10 1.66667172e-09] [ 3.06796884e-47 -5.52110892e-10 1.66667172e-09] [-3.06796884e-47 5.52110892e-10 -1.66667172e-09] [ 1.17301895e-31 -5.52110892e-10 -1.66667172e-09] [ 1.66667172e-09 -1.28562324e-47 5.52110892e-10] [ 1.66667172e-09 -1.28562324e-47 -5.52110892e-10] [-1.66667172e-09 1.28562324e-47 5.52110892e-10] [-1.66667172e-09 1.28562324e-47 -5.52110892e-10] [ 5.52110892e-10 1.66667172e-09 0.00000000e+00] [-5.52110892e-10 1.66667172e-09 0.00000000e+00] [ 5.52110892e-10 -1.66667172e-09 0.00000000e+00] [-5.52110892e-10 -1.66667172e-09 1.17301895e-31] [ 4.69207581e-31 -3.28445307e-30 7.03811371e-31] [ 4.45747202e-30 2.34603790e-31 3.04984928e-30] [ 3.04984928e-30 -2.58064169e-30 -9.38415162e-31] [-2.81524549e-30 3.28445307e-30 -3.63635875e-30] [ 7.03811371e-31 -9.38415162e-31 -3.51905686e-31] [-4.69207581e-31 2.34603790e-30 -1.99413222e-30] [-1.52492464e-30 1.87683032e-30 2.58064169e-30] [ 2.81524549e-30 4.92667960e-30 3.75366065e-30]] stress = [-3.32145566e-10 -3.32145566e-10 -3.32145566e-10 0.00000000e+00 0.00000000e+00 -9.23548763e-63] energy per atom = -14.810729216177418 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB3C_cI40_204_ab_g_c, while relaxed is AB3C_cP5_221_a_c_b. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.