element(s): ['Cu', 'Pt'] AFLOW prototype label: AB7_cF32_225_a_bd Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.8365'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cu', 'Pt', 'Pt'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0. 0.25 0.25]] spacegroup = 225 cell = [[7.8365, 0, 0], [0, 7.8365, 0], [0, 0, 7.8365]] ========================================= Step Time Energy fmax BFGS: 0 12:58:47 -742.971496 19.098271 BFGS: 1 12:58:47 -745.812081 18.773716 BFGS: 2 12:58:48 -748.602856 18.434064 BFGS: 3 12:58:49 -751.341523 18.078857 BFGS: 4 12:58:49 -754.025712 17.707623 BFGS: 5 12:58:50 -756.652984 17.319876 BFGS: 6 12:58:50 -759.220824 16.915117 BFGS: 7 12:58:51 -761.726643 16.492834 BFGS: 8 12:58:52 -764.167772 16.052498 BFGS: 9 12:58:52 -766.541463 15.593566 BFGS: 10 12:58:53 -768.844884 15.115479 BFGS: 11 12:58:54 -771.075120 14.617664 BFGS: 12 12:58:54 -773.229167 14.099529 BFGS: 13 12:58:55 -775.304246 13.566598 BFGS: 14 12:58:56 -777.297469 13.006052 BFGS: 15 12:58:56 -779.204952 12.423312 BFGS: 16 12:58:57 -781.023319 11.817715 BFGS: 17 12:58:57 -782.749090 11.188583 BFGS: 18 12:58:58 -784.378682 10.535214 BFGS: 19 12:58:59 -785.908407 9.856889 BFGS: 20 12:58:59 -787.360079 9.325366 BFGS: 21 12:59:00 -788.704580 8.596846 BFGS: 22 12:59:00 -789.937772 7.841109 BFGS: 23 12:59:01 -791.055512 7.057351 BFGS: 24 12:59:02 -792.053535 6.244741 BFGS: 25 12:59:02 -792.927449 5.402428 BFGS: 26 12:59:03 -793.672734 4.529533 BFGS: 27 12:59:04 -794.284735 3.625156 BFGS: 28 12:59:04 -794.758660 2.688366 BFGS: 29 12:59:05 -795.095635 1.765237 BFGS: 30 12:59:06 -795.285559 0.761273 BFGS: 31 12:59:06 -795.327711 0.023512 BFGS: 32 12:59:07 -795.327750 0.000300 BFGS: 33 12:59:08 -795.327750 0.000000 BFGS: 34 12:59:08 -795.327750 0.000000 Minimization converged after 34 steps. Maximum force component: 1.2628280499349672e-28 eV/Angstrom Maximum stress component: 2.7345889379464452e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cu', 'Cu', 'Cu', 'Cu', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.13618812e-48 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] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [2.75152935e-48 0.00000000e+00 5.00000000e-01] [2.70361414e-36 2.50000000e-01 2.50000000e-01] [0.00000000e+00 7.50000000e-01 2.50000000e-01] [6.29971603e-36 2.50000000e-01 7.50000000e-01] [8.98080738e-36 7.50000000e-01 7.50000000e-01] [2.50000000e-01 0.00000000e+00 2.50000000e-01] [2.50000000e-01 0.00000000e+00 7.50000000e-01] [7.50000000e-01 0.00000000e+00 2.50000000e-01] [7.50000000e-01 0.00000000e+00 7.50000000e-01] [2.50000000e-01 2.50000000e-01 0.00000000e+00] [7.50000000e-01 2.50000000e-01 1.03264888e-34] [2.50000000e-01 7.50000000e-01 2.06529776e-34] [7.50000000e-01 7.50000000e-01 4.13059552e-34] [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] [2.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 5.00000000e-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 2.50000000e-01] [5.00000000e-01 7.50000000e-01 2.50000000e-01]] cellpar = Cell([[7.460154107115056, 5.421380171077279e-32, -5.083181501518009e-32], [2.451039383076175e-32, 7.460154107115056, -1.553113021623148e-17], [-8.869229151252005e-33, -1.553113021623149e-17, 7.460154107115056]]) 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] [ 4.90418660e-31 -1.98619557e-29 -6.55934958e-29] [ 4.90418660e-31 7.90800090e-30 -1.21807735e-28] [-1.60608403e-61 -3.18772129e-30 1.26282805e-28] [ 4.90418660e-31 2.46435377e-29 5.54173086e-29] [-5.88502392e-30 4.90418660e-31 3.89269812e-30] [-1.47125598e-29 2.45209330e-31 -1.86359091e-29] [ 2.33485259e-29 3.76490721e-48 -1.80841881e-30] [-9.19534988e-31 2.45209330e-31 -9.80837320e-30] [-1.17700478e-29 -1.91263277e-29 -2.45209330e-31] [ 4.96548893e-30 1.47125598e-30 -3.67813995e-31] [-9.80837320e-30 2.57469797e-30 -1.22604665e-31] [ 2.04749791e-29 1.06359547e-29 -2.45209330e-31] [-1.10344199e-29 -5.00285976e-47 2.40305143e-29] [-2.28044677e-29 4.90418660e-31 -1.97929906e-29] [ 3.02833523e-29 4.90418660e-31 2.67278170e-29] [ 1.62451181e-30 8.94324993e-47 -4.29576095e-29] [ 1.66742344e-29 4.11491907e-30 -8.56675921e-48] [-1.05746524e-29 1.33639085e-29 -2.78220262e-47] [ 1.47125598e-30 5.63981459e-30 -4.90418660e-31] [-1.07892105e-29 -1.02987919e-29 -4.90418660e-31] [ 4.90418660e-31 -2.69730263e-29 -2.74634450e-29] [ 6.13023325e-31 1.40382341e-29 -3.80074462e-29] [ 1.22604665e-31 -2.57469797e-29 4.24825164e-29] [ 2.45209330e-31 1.25439898e-29 7.40991944e-30]] stress = [-2.73458894e-14 -2.73458894e-14 -2.73458894e-14 -7.62130145e-31 -1.82410172e-62 9.04856471e-63] energy per atom = -24.85399219040995 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0