element(s): ['Al', 'Fe'] AFLOW prototype label: A6B_oC28_63_efg_c Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y3', 'z3', 'x4', 'y4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.412', '0.86577172', '1.1859822', '0.54396069', '0.67622092', '0.85606571', '0.10034383', '0.1825635', '0.21366867'] model name: EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Fe'] representative atom coordinates = [[0.67622092 0. 0. ] [0. 0.85606571 0.10034383] [0.6825635 0.71366867 0.25 ] [0. 0.54396069 0.25 ]] spacegroup = 63 cell = [[7.412, 0, 0], [0, 6.4171, 0], [0, 0, 8.7905]] ========================================= Step Time Energy fmax BFGS: 0 16:53:53 -96.954004 0.787147 BFGS: 1 16:53:53 -97.051676 0.610806 BFGS: 2 16:53:53 -97.200761 0.344975 BFGS: 3 16:53:54 -97.227195 0.340500 BFGS: 4 16:53:54 -97.333966 0.324685 BFGS: 5 16:53:54 -97.382432 0.286288 BFGS: 6 16:53:54 -97.406912 0.266120 BFGS: 7 16:53:54 -97.429491 0.242954 BFGS: 8 16:53:54 -97.447211 0.220835 BFGS: 9 16:53:54 -97.460064 0.201653 BFGS: 10 16:53:54 -97.467178 0.189977 BFGS: 11 16:53:55 -97.471400 0.182479 BFGS: 12 16:53:55 -97.475207 0.173871 BFGS: 13 16:53:55 -97.479563 0.160198 BFGS: 14 16:53:55 -97.482859 0.145969 BFGS: 15 16:53:56 -97.485238 0.134160 BFGS: 16 16:53:56 -97.488206 0.119587 BFGS: 17 16:53:57 -97.493162 0.119732 BFGS: 18 16:53:57 -97.498704 0.118930 BFGS: 19 16:53:58 -97.504001 0.107848 BFGS: 20 16:53:58 -97.508520 0.092564 BFGS: 21 16:53:58 -97.511543 0.099105 BFGS: 22 16:53:58 -97.514622 0.104255 BFGS: 23 16:53:59 -97.518336 0.108750 BFGS: 24 16:53:59 -97.520670 0.109672 BFGS: 25 16:53:59 -97.521577 0.107803 BFGS: 26 16:53:59 -97.522058 0.105133 BFGS: 27 16:53:59 -97.523000 0.098562 BFGS: 28 16:54:00 -97.524910 0.083484 BFGS: 29 16:54:00 -97.527847 0.085416 BFGS: 30 16:54:00 -97.530637 0.078991 BFGS: 31 16:54:00 -97.532912 0.044041 BFGS: 32 16:54:00 -97.533480 0.011256 BFGS: 33 16:54:01 -97.533540 0.008055 BFGS: 34 16:54:01 -97.533563 0.007078 BFGS: 35 16:54:01 -97.533586 0.006242 BFGS: 36 16:54:01 -97.533613 0.005327 BFGS: 37 16:54:01 -97.533624 0.005514 BFGS: 38 16:54:02 -97.533627 0.005848 BFGS: 39 16:54:02 -97.533628 0.006010 BFGS: 40 16:54:02 -97.533631 0.006207 BFGS: 41 16:54:02 -97.533639 0.006274 BFGS: 42 16:54:02 -97.533656 0.005844 BFGS: 43 16:54:03 -97.533684 0.004476 BFGS: 44 16:54:03 -97.533711 0.003218 BFGS: 45 16:54:04 -97.533722 0.001079 BFGS: 46 16:54:04 -97.533723 0.000130 BFGS: 47 16:54:05 -97.533723 0.000017 BFGS: 48 16:54:05 -97.533723 0.000001 BFGS: 49 16:54:05 -97.533723 0.000000 BFGS: 50 16:54:06 -97.533723 0.000000 BFGS: 51 16:54:06 -97.533723 0.000000 Minimization converged after 51 steps. Maximum force component: 6.007355520692461e-09 eV/Angstrom Maximum stress component: 3.432714436090505e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[6.80859854e-01 7.47590731e-36 3.77679221e-36] [3.19140146e-01 0.00000000e+00 5.00000000e-01] [1.80859854e-01 5.00000000e-01 8.02251756e-37] [8.19140146e-01 5.00000000e-01 5.00000000e-01] [3.19140146e-01 4.98446213e-36 0.00000000e+00] [6.80859854e-01 1.02973305e-35 5.00000000e-01] [8.19140146e-01 5.00000000e-01 0.00000000e+00] [1.80859854e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 8.52421521e-01 9.86040546e-02] [0.00000000e+00 1.47578479e-01 5.98604055e-01] [3.30699442e-37 8.52421521e-01 4.01395945e-01] [8.93088362e-37 1.47578479e-01 9.01395945e-01] [5.00000000e-01 3.52421521e-01 9.86040546e-02] [5.00000000e-01 6.47578479e-01 5.98604055e-01] [5.00000000e-01 3.52421521e-01 4.01395945e-01] [5.00000000e-01 6.47578479e-01 9.01395945e-01] [6.87546850e-01 6.93122784e-01 2.50000000e-01] [3.12453150e-01 3.06877216e-01 7.50000000e-01] [3.12453150e-01 6.93122784e-01 2.50000000e-01] [6.87546850e-01 3.06877216e-01 7.50000000e-01] [1.87546850e-01 1.93122784e-01 2.50000000e-01] [8.12453150e-01 8.06877216e-01 7.50000000e-01] [8.12453150e-01 1.93122784e-01 2.50000000e-01] [1.87546850e-01 8.06877216e-01 7.50000000e-01] [0.00000000e+00 5.18632179e-01 2.50000000e-01] [0.00000000e+00 4.81367821e-01 7.50000000e-01] [5.00000000e-01 1.86321787e-02 2.50000000e-01] [5.00000000e-01 9.81367821e-01 7.50000000e-01]] cellpar = Cell([[7.61528197520851, -6.814483790629138e-37, 0.0], [-5.099602685859317e-36, 6.343816220695112, 0.0], [0.0, 0.0, 8.872775283026877]]) forces = [[-1.09178611e-09 9.76977450e-47 0.00000000e+00] [ 1.09178611e-09 3.90967860e-32 0.00000000e+00] [-1.09178611e-09 9.76977450e-47 0.00000000e+00] [ 1.09178611e-09 3.90967860e-32 -2.73413498e-32] [ 1.09178611e-09 -9.76977450e-47 0.00000000e+00] [-1.09178611e-09 -3.90967860e-32 0.00000000e+00] [ 1.09178611e-09 -9.76977450e-47 0.00000000e+00] [-1.09178611e-09 -5.86451790e-32 5.46826995e-32] [-9.24794317e-46 1.15042790e-09 2.29876465e-09] [ 9.24794317e-46 -1.15042790e-09 2.29876465e-09] [-5.49993735e-34 1.15042790e-09 -2.29876465e-09] [ 9.24794317e-46 -1.15042790e-09 -2.29876465e-09] [-9.24794317e-46 1.15042790e-09 2.29876465e-09] [ 9.24794317e-46 -1.15042790e-09 2.29876465e-09] [-9.24794317e-46 1.15042790e-09 -2.29876465e-09] [ 9.24794317e-46 -1.15042790e-09 -2.29876465e-09] [-1.48387600e-09 4.71017423e-09 0.00000000e+00] [ 1.48387600e-09 -4.71017423e-09 -4.44296934e-32] [ 1.48387600e-09 4.71017423e-09 0.00000000e+00] [-1.48387600e-09 -4.71017423e-09 6.83533744e-33] [-1.48387600e-09 4.71017423e-09 0.00000000e+00] [ 1.48387600e-09 -4.71017423e-09 1.36706749e-32] [ 1.48387600e-09 4.71017423e-09 0.00000000e+00] [-1.48387600e-09 -4.71017423e-09 -2.05060123e-32] [ 4.82913207e-45 -6.00735552e-09 0.00000000e+00] [-4.82913207e-45 6.00735552e-09 1.29871411e-31] [ 4.82913207e-45 -6.00735552e-09 0.00000000e+00] [-4.82913207e-45 6.00735552e-09 1.09365399e-31]] stress = [-2.01951245e-11 -2.44371570e-11 -3.43271444e-11 0.00000000e+00 0.00000000e+00 -2.60206182e-48] energy per atom = -3.4833472557527476 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0