element(s): ['Ca', 'O', 'Si'] AFLOW prototype label: AB3C_tI40_139_abc_hn_f Parameter names: ['a', 'c/a', 'x5', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.2241', '0.99727302', '0.23876833', '0.74978899', '0.73864739'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Ca', 'Ca', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.5 ] [0. 0.5 0. ] [0.23876833 0.23876833 0. ] [0. 0.74978899 0.73864739] [0.25 0.25 0.25 ]] spacegroup = 139 cell = [[7.2241, 0, 0], [0, 7.2241, 0], [0, 0, 7.2044]] ========================================= Step Time Energy fmax BFGS: 0 12:14:15 -591.619664 0.577592 BFGS: 1 12:14:16 -591.679992 0.567595 BFGS: 2 12:14:16 -591.968993 0.523741 BFGS: 3 12:14:17 -592.153901 0.470311 BFGS: 4 12:14:17 -592.255034 0.408518 BFGS: 5 12:14:18 -592.291319 0.340073 BFGS: 6 12:14:18 -592.298962 0.322127 BFGS: 7 12:14:18 -592.332126 0.254165 BFGS: 8 12:14:18 -592.364165 0.186359 BFGS: 9 12:14:18 -592.393821 0.136121 BFGS: 10 12:14:18 -592.417355 0.095050 BFGS: 11 12:14:19 -592.427785 0.036404 BFGS: 12 12:14:19 -592.428316 0.029481 BFGS: 13 12:14:19 -592.428431 0.020167 BFGS: 14 12:14:19 -592.428424 0.019566 BFGS: 15 12:14:19 -592.428564 0.013350 BFGS: 16 12:14:19 -592.428722 0.014605 BFGS: 17 12:14:20 -592.429020 0.017369 BFGS: 18 12:14:20 -592.429090 0.010990 BFGS: 19 12:14:20 -592.429160 0.002904 BFGS: 20 12:14:20 -592.429167 0.000256 BFGS: 21 12:14:21 -592.429178 0.000023 BFGS: 22 12:14:21 -592.429170 0.000003 BFGS: 23 12:14:21 -592.429166 0.000002 BFGS: 24 12:14:21 -592.429168 0.000000 BFGS: 25 12:14:21 -592.429171 0.000000 BFGS: 26 12:14:21 -592.429165 0.000004 BFGS: 27 12:14:22 -592.429169 0.000000 BFGS: 28 12:14:22 -592.429169 0.000000 BFGS: 29 12:14:22 -592.429169 0.000000 BFGS: 30 12:14:22 -592.429169 0.000000 BFGS: 31 12:14:23 -592.429169 0.000000 BFGS: 32 12:14:23 -592.429169 0.000000 Minimization converged after 32 steps. Maximum force component: 3.3660313862037853e-09 eV/Angstrom Maximum stress component: 2.1181255909307472e-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] [5.75183092e-49 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [3.65691562e-54 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.12234358e-68 3.83455395e-49] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [7.36854235e-49 5.00000000e-01 5.00000000e-01] [2.50000000e-01 2.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 0.00000000e+00] [7.50000000e-01 2.50000000e-01 0.00000000e+00] [2.50000000e-01 7.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 5.00000000e-01] [9.93225406e-34 7.50000000e-01 7.50000000e-01] [9.96610784e-34 2.50000000e-01 7.50000000e-01] [2.50000000e-01 4.04749119e-35 7.50000000e-01] [7.50000000e-01 4.04749119e-35 7.50000000e-01] [0.00000000e+00 7.50000000e-01 2.50000000e-01] [0.00000000e+00 2.50000000e-01 2.50000000e-01] [7.50000000e-01 0.00000000e+00 2.50000000e-01] [2.50000000e-01 0.00000000e+00 2.50000000e-01] [5.00000000e-01 2.50000000e-01 2.50000000e-01] [5.00000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 5.00000000e-01 2.50000000e-01] [2.50000000e-01 5.00000000e-01 2.50000000e-01] [5.00000000e-01 2.50000000e-01 7.50000000e-01] [5.00000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 5.00000000e-01 7.50000000e-01] [7.50000000e-01 5.00000000e-01 7.50000000e-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 2.50000000e-01] [2.50000000e-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] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01]] cellpar = Cell([[7.137495258400786, -2.374233031172836e-36, -4.153026875944328e-32], [-4.3018956383924916e-38, 7.137495258400782, -9.606080349898523e-19], [-1.5111995340548552e-32, -9.534538694540095e-19, 7.137495258989138]]) 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] [-2.33976447e-09 -2.33976447e-09 3.14899901e-28] [ 2.33976447e-09 2.33976447e-09 -3.14899901e-28] [ 2.33976447e-09 -2.33976447e-09 3.14899901e-28] [-2.33976447e-09 2.33976447e-09 -3.14899901e-28] [-2.33976447e-09 -2.33976447e-09 3.14899901e-28] [ 2.33976447e-09 2.33976447e-09 -3.14899901e-28] [ 2.33976447e-09 -2.33976447e-09 3.14899901e-28] [-2.33976447e-09 2.33976447e-09 -3.14899901e-28] [ 8.79764214e-32 3.36603139e-09 1.12871655e-09] [-2.38977593e-42 -3.36603139e-09 1.12871655e-09] [-3.36603139e-09 -1.51218148e-28 1.12871655e-09] [ 3.36603139e-09 -1.50470348e-28 1.12871655e-09] [ 8.79764214e-32 3.36603139e-09 -1.12871655e-09] [ 2.38981651e-42 -3.36603139e-09 -1.12871655e-09] [ 3.36603139e-09 1.50932225e-28 -1.12871655e-09] [-3.36603139e-09 1.50910231e-28 -1.12871655e-09] [-2.38981651e-42 3.36603139e-09 1.12871655e-09] [-2.38977593e-42 -3.36603139e-09 1.12871655e-09] [-3.36603139e-09 -1.51130172e-28 1.12871655e-09] [ 3.36603139e-09 -1.50426360e-28 1.12871655e-09] [ 2.38977593e-42 3.36603139e-09 -1.12871655e-09] [ 2.38981651e-42 -3.36603139e-09 -1.12871655e-09] [ 3.36603139e-09 1.50954219e-28 -1.12871655e-09] [-3.36603139e-09 1.50954219e-28 -1.12871655e-09] [-3.51905686e-30 2.63929264e-30 2.46333980e-30] [ 2.85923370e-30 -9.51102150e-67 -1.66367527e-62] [-2.99119833e-30 -2.63929264e-30 4.92667960e-30] [-8.57770109e-31 2.11143411e-30 3.16715117e-30] [-2.15542232e-30 -5.63049097e-30 -2.28738696e-30] [ 2.06744590e-30 2.11143411e-30 6.15834950e-31] [-3.73899791e-30 1.75952843e-31 2.02345769e-30] [-1.40762274e-30 1.05571706e-30 2.81524549e-30]] stress = [ 1.44902195e-11 1.44902195e-11 2.11812559e-10 -1.54243852e-26 -4.17784414e-43 3.44153377e-59] energy per atom = -14.810729217052074 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB3C_tI40_139_abc_hn_f, 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.