element(s): ['Al', 'Cu', 'Mg'] AFLOW prototype label: A5B6C2_cP39_200_bfi_ek_g Parameter names: ['a', 'x2', 'x3', 'x4', 'x5', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.2788', '0.22828225', '0.16582201', '0.31979327', '0.78263364', '0.66493363', '0.24422714'] model name: Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Cu', 'Cu', 'Mg'] representative atom coordinates = [[0.5 0.5 0.5 ] [0.16582201 0. 0.5 ] [0.78263364 0.78263364 0.78263364] [0.22828225 0. 0. ] [0.5 0.66493363 0.24422714] [0.31979327 0.5 0. ]] spacegroup = 200 cell = [[8.2788, 0, 0], [0, 8.2788, 0], [0, 0, 8.2788]] ========================================= Step Time Energy fmax BFGS: 0 13:59:53 -115.689688 2.7575 BFGS: 1 13:59:54 -116.699300 2.4330 BFGS: 2 13:59:54 -117.672781 1.2654 BFGS: 3 13:59:55 -118.145697 0.8305 BFGS: 4 13:59:55 -118.337513 0.8366 BFGS: 5 13:59:55 -118.626027 0.8235 BFGS: 6 13:59:55 -118.816809 0.7782 BFGS: 7 13:59:55 -119.022637 0.7072 BFGS: 8 13:59:55 -119.223224 0.6237 BFGS: 9 13:59:56 -119.295959 0.5964 BFGS: 10 13:59:56 -119.394922 0.5576 BFGS: 11 13:59:56 -119.474733 0.5241 BFGS: 12 13:59:57 -119.541604 0.4928 BFGS: 13 13:59:57 -119.598945 0.4622 BFGS: 14 13:59:57 -119.650628 0.4316 BFGS: 15 13:59:57 -119.699743 0.4009 BFGS: 16 13:59:58 -119.748030 0.4263 BFGS: 17 13:59:58 -119.796175 0.4742 BFGS: 18 13:59:59 -119.844236 0.5035 BFGS: 19 13:59:59 -119.891932 0.5167 BFGS: 20 13:59:59 -119.938793 0.5159 BFGS: 21 13:59:59 -119.984240 0.5026 BFGS: 22 13:59:59 -120.027616 0.4777 BFGS: 23 14:00:00 -120.068211 0.4421 BFGS: 24 14:00:00 -120.105253 0.3961 BFGS: 25 14:00:01 -120.137885 0.3398 BFGS: 26 14:00:01 -120.165146 0.2727 BFGS: 27 14:00:01 -120.185896 0.1932 BFGS: 28 14:00:01 -120.198573 0.0958 BFGS: 29 14:00:01 -120.201332 0.0448 BFGS: 30 14:00:02 -120.201927 0.0364 BFGS: 31 14:00:02 -120.202617 0.0177 BFGS: 32 14:00:02 -120.202710 0.0125 BFGS: 33 14:00:03 -120.202760 0.0090 BFGS: 34 14:00:03 -120.202797 0.0057 BFGS: 35 14:00:03 -120.202820 0.0039 BFGS: 36 14:00:04 -120.202827 0.0036 BFGS: 37 14:00:05 -120.202830 0.0028 BFGS: 38 14:00:05 -120.202832 0.0016 BFGS: 39 14:00:05 -120.202834 0.0006 BFGS: 40 14:00:05 -120.202835 0.0004 BFGS: 41 14:00:06 -120.202835 0.0001 BFGS: 42 14:00:06 -120.202835 0.0001 BFGS: 43 14:00:07 -120.202835 0.0000 BFGS: 44 14:00:07 -120.202835 0.0000 BFGS: 45 14:00:08 -120.202835 0.0000 BFGS: 46 14:00:08 -120.202835 0.0000 BFGS: 47 14:00:09 -120.202835 0.0000 BFGS: 48 14:00:09 -120.202835 0.0000 BFGS: 49 14:00:10 -120.202835 0.0000 BFGS: 50 14:00:10 -120.202835 0.0000 BFGS: 51 14:00:10 -120.202835 0.0000 Minimization converged after 51 steps. Maximum force component: 5.097403372085936e-09 eV/Angstrom Maximum stress component: 2.558079292821101e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg'] basis = [[5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.68039382e-01 0.00000000e+00 5.00000000e-01] [8.31960618e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 1.68039382e-01 0.00000000e+00] [5.00000000e-01 8.31960618e-01 0.00000000e+00] [0.00000000e+00 5.00000000e-01 1.68039382e-01] [0.00000000e+00 5.00000000e-01 8.31960618e-01] [7.82431201e-01 7.82431201e-01 7.82431201e-01] [2.17568799e-01 2.17568799e-01 7.82431201e-01] [2.17568799e-01 7.82431201e-01 2.17568799e-01] [7.82431201e-01 2.17568799e-01 2.17568799e-01] [2.17568799e-01 2.17568799e-01 2.17568799e-01] [7.82431201e-01 7.82431201e-01 2.17568799e-01] [7.82431201e-01 2.17568799e-01 7.82431201e-01] [2.17568799e-01 7.82431201e-01 7.82431201e-01] [2.15511157e-01 8.62549166e-37 1.37068161e-36] [7.84488843e-01 1.76720498e-36 1.40480927e-36] [0.00000000e+00 2.15511157e-01 5.61511490e-37] [0.00000000e+00 7.84488843e-01 1.50162605e-36] [4.78471341e-37 0.00000000e+00 2.15511157e-01] [1.48393821e-36 1.49782140e-36 7.84488843e-01] [5.00000000e-01 6.48203254e-01 2.43483306e-01] [5.00000000e-01 3.51796746e-01 2.43483306e-01] [5.00000000e-01 6.48203254e-01 7.56516694e-01] [5.00000000e-01 3.51796746e-01 7.56516694e-01] [2.43483306e-01 5.00000000e-01 6.48203254e-01] [2.43483306e-01 5.00000000e-01 3.51796746e-01] [7.56516694e-01 5.00000000e-01 6.48203254e-01] [7.56516694e-01 5.00000000e-01 3.51796746e-01] [6.48203254e-01 2.43483306e-01 5.00000000e-01] [3.51796746e-01 2.43483306e-01 5.00000000e-01] [6.48203254e-01 7.56516694e-01 5.00000000e-01] [3.51796746e-01 7.56516694e-01 5.00000000e-01] [2.94310341e-01 5.00000000e-01 1.97922701e-36] [7.05689659e-01 5.00000000e-01 1.78223831e-36] [0.00000000e+00 2.94310341e-01 5.00000000e-01] [5.66487239e-37 7.05689659e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 2.94310341e-01] [5.00000000e-01 1.61028184e-36 7.05689659e-01]] cellpar = Cell([[8.544230321206314, 3.49552615197356e-37, 0.0], [-3.6119108703362953e-36, 8.544230321206314, 0.0], [0.0, 0.0, 8.544230321206314]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-7.20661385e-10 -2.94829449e-47 0.00000000e+00] [ 7.20661385e-10 2.94829449e-47 0.00000000e+00] [ 2.19407854e-33 -7.20661385e-10 0.00000000e+00] [-3.04645895e-46 7.20661385e-10 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -7.20661385e-10] [ 0.00000000e+00 0.00000000e+00 7.20661385e-10] [-3.91100158e-10 -3.91100158e-10 -3.91100158e-10] [ 3.91100158e-10 3.91100158e-10 -3.91100158e-10] [ 3.91100158e-10 -3.91100158e-10 3.91100158e-10] [-3.91100158e-10 3.91100158e-10 3.91100158e-10] [ 3.91100158e-10 3.91100158e-10 3.91100158e-10] [-3.91100158e-10 -3.91100158e-10 3.91100158e-10] [-3.91100158e-10 3.91100158e-10 -3.91100158e-10] [ 3.91100158e-10 -3.91100158e-10 -3.91100158e-10] [-5.09740337e-09 -2.08539636e-46 4.38815707e-33] [ 5.09740337e-09 -3.51052566e-32 -8.77631415e-33] [ 2.15483033e-45 -5.09740337e-09 0.00000000e+00] [-8.77631415e-33 5.09740337e-09 -3.51052566e-32] [ 0.00000000e+00 0.00000000e+00 -5.09740337e-09] [-1.75526283e-32 -8.77631415e-33 5.09740337e-09] [-6.34567242e-46 1.50111364e-09 -1.46521335e-09] [ 6.34567242e-46 -1.50111364e-09 -1.46521335e-09] [-6.34567242e-46 1.50111364e-09 1.46521335e-09] [ 6.34567242e-46 -1.50111364e-09 1.46521335e-09] [-1.46521335e-09 -5.99432761e-47 1.50111364e-09] [-1.46521335e-09 -5.99432761e-47 -1.50111364e-09] [ 1.46521335e-09 5.99432761e-47 1.50111364e-09] [ 1.46521335e-09 5.99432761e-47 -1.50111364e-09] [ 1.50111364e-09 -1.46521335e-09 0.00000000e+00] [-1.50111364e-09 -1.46521335e-09 0.00000000e+00] [ 1.50111364e-09 1.46521335e-09 0.00000000e+00] [-1.50111364e-09 1.46521335e-09 0.00000000e+00] [-2.82642362e-09 -1.15631687e-46 3.51052566e-32] [ 2.82642362e-09 1.15631687e-46 0.00000000e+00] [ 1.75526283e-32 -2.82642362e-09 0.00000000e+00] [-1.75526283e-32 2.82642362e-09 0.00000000e+00] [-1.48400796e-68 3.51052566e-32 -2.82642362e-09] [ 7.02105132e-32 2.87237909e-69 2.82642362e-09]] stress = [2.55807929e-12 2.55807929e-12 2.55807929e-12 0.00000000e+00 0.00000000e+00 9.00478388e-34] energy per atom = -3.082123980709225 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0