element(s): ['Ca', 'O', 'Si'] AFLOW prototype label: A2B4C_tI14_139_e_ce_a Parameter names: ['a', 'c/a', 'z3', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.6069', '3.2521556', '0.64641219', '0.8446022'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0.64641219] [0. 0.5 0. ] [0. 0. 0.8446022 ] [0. 0. 0. ]] spacegroup = 139 cell = [[3.6069, 0, 0], [0, 3.6069, 0], [0, 0, 11.7302]] ========================================= Step Time Energy fmax BFGS: 0 15:37:36 -177.292580 1.367929 BFGS: 1 15:37:36 -177.384643 0.786420 BFGS: 2 15:37:36 -177.439494 0.324411 BFGS: 3 15:37:36 -177.444101 0.315452 BFGS: 4 15:37:36 -177.479747 0.250707 BFGS: 5 15:37:36 -177.508857 0.274586 BFGS: 6 15:37:36 -177.524899 0.292332 BFGS: 7 15:37:36 -177.538064 0.300654 BFGS: 8 15:37:36 -177.550811 0.278582 BFGS: 9 15:37:36 -177.556250 0.248031 BFGS: 10 15:37:36 -177.559993 0.206587 BFGS: 11 15:37:36 -177.561761 0.179145 BFGS: 12 15:37:36 -177.562052 0.134426 BFGS: 13 15:37:36 -177.565629 0.124570 BFGS: 14 15:37:36 -177.568137 0.066544 BFGS: 15 15:37:36 -177.571582 0.015811 BFGS: 16 15:37:36 -177.571645 0.002554 BFGS: 17 15:37:37 -177.571646 0.000270 BFGS: 18 15:37:37 -177.571643 0.000010 BFGS: 19 15:37:37 -177.571641 0.000002 BFGS: 20 15:37:37 -177.571640 0.000001 BFGS: 21 15:37:37 -177.571641 0.000000 BFGS: 22 15:37:37 -177.571641 0.000000 BFGS: 23 15:37:37 -177.571641 0.000000 Minimization converged after 23 steps. Maximum force component: 3.28696866253024e-09 eV/Angstrom Maximum stress component: 2.1920637915020509e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si'] basis = [[4.43478881e-34 1.04642145e-32 6.48474149e-01] [0.00000000e+00 6.97614298e-33 3.51525851e-01] [5.00000000e-01 5.00000000e-01 1.48474149e-01] [5.00000000e-01 5.00000000e-01 8.51525851e-01] [1.41816551e-52 5.00000000e-01 1.00000000e+00] [5.00000000e-01 0.00000000e+00 1.00000000e+00] [5.00000000e-01 6.97614298e-33 5.00000000e-01] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [0.00000000e+00 1.74403575e-32 8.47646197e-01] [2.07415822e-34 3.05206256e-33 1.52353803e-01] [5.00000000e-01 5.00000000e-01 3.47646197e-01] [5.00000000e-01 5.00000000e-01 6.52353803e-01] [1.03185121e-63 0.00000000e+00 1.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[3.5337439818268046, 1.8176184813706838e-36, 2.1268787603863957e-32], [1.7497592349546475e-36, 3.5337439818268064, -2.7195846863147678e-17], [-6.116882465118676e-32, -8.873057214642205e-17, 12.001169555978045]]) forces = [[ 1.67533680e-41 2.43021278e-26 -3.28696866e-09] [-1.67533680e-41 -2.43021387e-26 3.28696866e-09] [ 1.67533680e-41 2.43021387e-26 -3.28696866e-09] [-1.67533680e-41 -2.43021387e-26 3.28696866e-09] [ 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] [-1.02275787e-42 -1.48359710e-27 2.00662521e-10] [ 2.17783787e-32 1.48359710e-27 -2.00662521e-10] [ 5.44459468e-33 -1.48357532e-27 2.00662521e-10] [ 1.63337840e-32 1.48357532e-27 -2.00662521e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-1.86137703e-11 -1.86137703e-11 2.19206379e-10 -8.18327871e-27 -1.16257720e-33 5.11335131e-50] energy per atom = -12.683688663092397 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0