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 14:19:22 -591.564055 0.5643 BFGS: 1 14:19:22 -591.633519 0.5580 BFGS: 2 14:19:22 -591.962398 0.5115 BFGS: 3 14:19:23 -592.162184 0.4555 BFGS: 4 14:19:23 -592.261706 0.3920 BFGS: 5 14:19:23 -592.287671 0.3371 BFGS: 6 14:19:23 -592.295604 0.3198 BFGS: 7 14:19:23 -592.331844 0.2510 BFGS: 8 14:19:23 -592.365967 0.1818 BFGS: 9 14:19:23 -592.396389 0.1138 BFGS: 10 14:19:23 -592.419481 0.0869 BFGS: 11 14:19:23 -592.428686 0.0328 BFGS: 12 14:19:23 -592.429189 0.0142 BFGS: 13 14:19:23 -592.429194 0.0004 BFGS: 14 14:19:24 -592.429179 0.0001 BFGS: 15 14:19:25 -592.429182 0.0000 BFGS: 16 14:19:25 -592.429181 0.0000 BFGS: 17 14:19:25 -592.429170 0.0000 BFGS: 18 14:19:25 -592.429169 0.0000 BFGS: 19 14:19:25 -592.429169 0.0000 Minimization converged after 19 steps. Maximum force component: 1.6666764190643459e-09 eV/Angstrom Maximum stress component: 3.321473498953657e-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 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 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] [8.14886009e-37 7.50000000e-01 7.50000000e-01] [0.00000000e+00 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 6.26807872e-37 7.50000000e-01] [2.50000000e-01 1.52569386e-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 2.72480229e-37] [2.50000000e-01 2.50000000e-01 1.72286320e-37] [7.50000000e-01 2.50000000e-01 7.82438427e-38] [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([[7.137495258162876, 2.061943755153512e-38, 0.0], [-1.2126950862195508e-37, 7.137495258162876, 0.0], [0.0, 0.0, 7.137495258162876]]) 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] [-9.38056657e-48 5.52107040e-10 1.66667642e-09] [ 9.38056657e-48 -5.52107040e-10 1.66667642e-09] [ 2.34603790e-31 5.52107040e-10 -1.66667642e-09] [ 9.38056657e-48 -5.52107040e-10 -1.66667642e-09] [ 1.66667642e-09 4.81484458e-48 5.52107040e-10] [ 1.66667642e-09 4.81484458e-48 -5.52107040e-10] [-1.66667642e-09 2.34603790e-31 5.52107040e-10] [-1.66667642e-09 -4.81484458e-48 -5.52107040e-10] [ 5.52107040e-10 1.66667642e-09 0.00000000e+00] [-5.52107040e-10 1.66667642e-09 0.00000000e+00] [ 5.52107040e-10 -1.66667642e-09 1.17301895e-31] [-5.52107040e-10 -1.66667642e-09 -1.17301895e-31] [-9.38056657e-48 5.52107040e-10 1.66667642e-09] [ 9.38056657e-48 -5.52107040e-10 1.66667642e-09] [ 2.93254738e-31 5.52107040e-10 -1.66667642e-09] [ 9.38056657e-48 -5.52107040e-10 -1.66667642e-09] [ 1.66667642e-09 4.81484458e-48 5.52107040e-10] [ 1.66667642e-09 4.81484458e-48 -5.52107040e-10] [-1.66667642e-09 3.51905686e-31 5.52107040e-10] [-1.66667642e-09 -4.81484458e-48 -5.52107040e-10] [ 5.52107040e-10 1.66667642e-09 0.00000000e+00] [-5.52107040e-10 1.66667642e-09 -2.93254738e-32] [ 5.52107040e-10 -1.66667642e-09 1.17301895e-31] [-5.52107040e-10 -1.66667642e-09 -1.17301895e-31] [ 3.98826444e-30 7.03811371e-30 -9.38415162e-31] [ 4.69207581e-31 -6.62755708e-30 -1.64222653e-30] [ 3.51905686e-30 7.03811371e-31 -4.92667960e-30] [-6.56890613e-30 4.34017012e-30 1.40762274e-30] [-7.03811371e-31 -6.62755708e-30 -3.75366065e-30] [ 1.29032085e-30 9.14954783e-30 -2.93254738e-31] [-3.31377854e-30 5.27858528e-31 2.81524549e-30] [ 5.63049097e-30 -6.92081182e-30 4.69207581e-31]] stress = [-3.32147350e-10 -3.32147350e-10 -3.32147350e-10 0.00000000e+00 0.00000000e+00 1.54849129e-32] energy per atom = -14.810729216177435 =============================================== 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.