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 17:51:47 -742.971496 19.098271 BFGS: 1 17:51:48 -745.812081 18.773716 BFGS: 2 17:51:48 -748.602856 18.434064 BFGS: 3 17:51:48 -751.341523 18.078857 BFGS: 4 17:51:49 -754.025712 17.707623 BFGS: 5 17:51:50 -756.652984 17.319876 BFGS: 6 17:51:50 -759.220824 16.915117 BFGS: 7 17:51:51 -761.726643 16.492834 BFGS: 8 17:51:52 -764.167772 16.052498 BFGS: 9 17:51:52 -766.541463 15.593566 BFGS: 10 17:51:52 -768.844884 15.115479 BFGS: 11 17:51:53 -771.075120 14.617664 BFGS: 12 17:51:54 -773.229167 14.099529 BFGS: 13 17:51:54 -775.304246 13.566598 BFGS: 14 17:51:55 -777.297469 13.006052 BFGS: 15 17:51:56 -779.204952 12.423312 BFGS: 16 17:51:57 -781.023319 11.817715 BFGS: 17 17:51:57 -782.749090 11.188583 BFGS: 18 17:51:58 -784.378682 10.535214 BFGS: 19 17:51:59 -785.908407 9.856889 BFGS: 20 17:51:59 -787.360079 9.325366 BFGS: 21 17:51:59 -788.704580 8.596846 BFGS: 22 17:52:00 -789.937772 7.841109 BFGS: 23 17:52:00 -791.055512 7.057351 BFGS: 24 17:52:00 -792.053535 6.244741 BFGS: 25 17:52:01 -792.927449 5.402428 BFGS: 26 17:52:01 -793.672734 4.529533 BFGS: 27 17:52:02 -794.284735 3.625156 BFGS: 28 17:52:02 -794.758660 2.688366 BFGS: 29 17:52:03 -795.095635 1.765237 BFGS: 30 17:52:03 -795.285559 0.761273 BFGS: 31 17:52:03 -795.327711 0.023512 BFGS: 32 17:52:04 -795.327750 0.000300 BFGS: 33 17:52:04 -795.327750 0.000000 BFGS: 34 17:52:04 -795.327750 0.000000 Minimization converged after 34 steps. Maximum force component: 4.781581936646963e-30 eV/Angstrom Maximum stress component: 3.491203477316221e-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] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.54897332e-34] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 3.66870580e-49] [3.66870580e-49 5.00000000e-01 5.16324440e-35] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [4.52418393e-36 2.50000000e-01 2.50000000e-01] [4.03644558e-36 7.50000000e-01 2.50000000e-01] [0.00000000e+00 2.50000000e-01 7.50000000e-01] [2.22104138e-37 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 7.74486659e-35] [7.50000000e-01 2.50000000e-01 0.00000000e+00] [2.50000000e-01 7.50000000e-01 4.13059552e-34] [7.50000000e-01 7.50000000e-01 1.03264888e-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([[7.460154107115055, 5.145959888704277e-32, -2.833980709244536e-32], [4.845159320881345e-32, 7.460154107115055, -6.017517350502172e-18], [1.3600531427254094e-32, -6.017517350502204e-18, 7.460154107115055]]) 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] [ 1.22604665e-31 2.32948864e-30 4.59767494e-32] [ 1.83906998e-31 7.73941948e-31 2.51339563e-30] [ 2.75860496e-31 7.04976824e-31 -1.28734898e-30] [ 9.19534988e-32 -2.79691892e-30 1.34865132e-30] [ 6.43674491e-31 1.30267457e-31 4.20687257e-30] [ 1.37930248e-30 1.60918623e-31 -2.88120963e-30] [-1.26436061e-30 1.80075602e-31 2.88120963e-30] [-6.57084377e-31 8.42907072e-32 -2.75860496e-30] [-1.90037231e-30 2.23753514e-30 -1.53255831e-31] [ 2.75860496e-30 9.19534988e-31 2.98848871e-31] [-1.59386065e-30 -2.08427931e-30 4.06127953e-31] [ 1.79309323e-30 -2.30650026e-30 -9.19534988e-32] [ 7.35627990e-31 9.19534988e-32 4.32181444e-30] [ 1.53255831e-30 6.13023325e-32 -2.29883747e-30] [-3.14174454e-31 1.53255831e-31 3.37162829e-30] [ 8.19918697e-31 1.22604665e-31 -3.75668356e-30] [ 2.08427931e-30 -2.14558164e-30 -1.83906998e-31] [-1.83906998e-30 -2.37546539e-30 3.67813995e-31] [ 2.20688397e-30 1.44060481e-30 2.75860496e-31] [-1.62451181e-30 2.08427931e-30 -1.22604665e-31] [ 1.05363384e-31 4.78158194e-30 -2.45209330e-31] [ 2.83523288e-31 1.53447401e-30 1.50190715e-30] [ 3.02680267e-31 -9.80837320e-31 -9.19534988e-31] [ 1.07279082e-31 -2.24519793e-30 -1.60918623e-30]] stress = [-3.49120348e-14 -3.49120348e-14 -3.49120348e-14 -4.71083910e-31 -2.51005087e-33 -3.15064322e-50] energy per atom = -24.853992190409958 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0