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 17:00:06 -96.954004 0.7871 BFGS: 1 17:00:06 -97.051676 0.6108 BFGS: 2 17:00:06 -97.200761 0.3450 BFGS: 3 17:00:06 -97.227195 0.3405 BFGS: 4 17:00:06 -97.333966 0.3247 BFGS: 5 17:00:06 -97.382432 0.2863 BFGS: 6 17:00:06 -97.406912 0.2661 BFGS: 7 17:00:06 -97.429491 0.2430 BFGS: 8 17:00:07 -97.447211 0.2208 BFGS: 9 17:00:07 -97.460064 0.2017 BFGS: 10 17:00:07 -97.467178 0.1900 BFGS: 11 17:00:07 -97.471400 0.1825 BFGS: 12 17:00:07 -97.475207 0.1739 BFGS: 13 17:00:07 -97.479563 0.1602 BFGS: 14 17:00:07 -97.482859 0.1460 BFGS: 15 17:00:07 -97.485238 0.1342 BFGS: 16 17:00:07 -97.488206 0.1196 BFGS: 17 17:00:07 -97.493162 0.1197 BFGS: 18 17:00:07 -97.498704 0.1189 BFGS: 19 17:00:07 -97.504001 0.1078 BFGS: 20 17:00:07 -97.508520 0.0926 BFGS: 21 17:00:07 -97.511543 0.0991 BFGS: 22 17:00:07 -97.514622 0.1043 BFGS: 23 17:00:07 -97.518336 0.1087 BFGS: 24 17:00:07 -97.520670 0.1097 BFGS: 25 17:00:07 -97.521577 0.1078 BFGS: 26 17:00:07 -97.522058 0.1051 BFGS: 27 17:00:07 -97.523000 0.0986 BFGS: 28 17:00:07 -97.524910 0.0835 BFGS: 29 17:00:07 -97.527847 0.0854 BFGS: 30 17:00:07 -97.530637 0.0790 BFGS: 31 17:00:07 -97.532912 0.0440 BFGS: 32 17:00:07 -97.533480 0.0113 BFGS: 33 17:00:08 -97.533540 0.0081 BFGS: 34 17:00:08 -97.533563 0.0071 BFGS: 35 17:00:08 -97.533586 0.0062 BFGS: 36 17:00:08 -97.533613 0.0053 BFGS: 37 17:00:08 -97.533624 0.0055 BFGS: 38 17:00:08 -97.533627 0.0058 BFGS: 39 17:00:08 -97.533628 0.0060 BFGS: 40 17:00:08 -97.533631 0.0062 BFGS: 41 17:00:08 -97.533639 0.0063 BFGS: 42 17:00:08 -97.533656 0.0058 BFGS: 43 17:00:08 -97.533684 0.0045 BFGS: 44 17:00:08 -97.533711 0.0032 BFGS: 45 17:00:08 -97.533722 0.0011 BFGS: 46 17:00:08 -97.533723 0.0001 BFGS: 47 17:00:08 -97.533723 0.0000 BFGS: 48 17:00:08 -97.533723 0.0000 BFGS: 49 17:00:09 -97.533723 0.0000 BFGS: 50 17:00:09 -97.533723 0.0000 BFGS: 51 17:00:09 -97.533723 0.0000 Minimization converged after 51 steps. Maximum force component: 6.00735032524986e-09 eV/Angstrom Maximum stress component: 3.4327068730397146e-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 0.00000000e+00 2.11000513e-35] [3.19140146e-01 0.00000000e+00 5.00000000e-01] [1.80859854e-01 5.00000000e-01 2.17699959e-35] [8.19140146e-01 5.00000000e-01 5.00000000e-01] [3.19140146e-01 6.39468999e-36 0.00000000e+00] [6.80859854e-01 9.03367552e-36 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] [0.00000000e+00 8.52421521e-01 4.01395945e-01] [0.00000000e+00 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([[7.615281975208511, 1.369484991186774e-36, 0.0], [-2.2321499083252166e-37, 6.343816220695112, 0.0], [0.0, 0.0, 8.872775283026877]]) forces = [[-1.09178471e-09 -1.96339779e-46 5.46826995e-32] [ 1.09178471e-09 1.96339779e-46 0.00000000e+00] [-1.09178471e-09 -1.46612947e-32 0.00000000e+00] [ 1.09178471e-09 1.96339779e-46 0.00000000e+00] [ 1.09178471e-09 1.96339779e-46 -1.09365399e-31] [-1.09178471e-09 -1.96339779e-46 0.00000000e+00] [ 1.09178471e-09 1.22177456e-32 -2.18730798e-31] [-1.09178471e-09 -1.96339779e-46 0.00000000e+00] [-4.04791366e-47 1.15042544e-09 2.29876949e-09] [ 4.04791366e-47 -1.15042544e-09 2.29876949e-09] [-4.04791366e-47 1.15042544e-09 -2.29876949e-09] [ 4.04791366e-47 -1.15042544e-09 -2.29876949e-09] [-4.04791366e-47 1.15042544e-09 2.29876949e-09] [ 4.04791366e-47 -1.15042544e-09 2.29876949e-09] [-4.04791366e-47 1.15042544e-09 -2.29876949e-09] [ 4.04791366e-47 -1.15042544e-09 -2.29876949e-09] [-1.48387262e-09 4.71017039e-09 0.00000000e+00] [ 1.48387262e-09 -4.71017039e-09 -2.73413498e-32] [ 1.48387262e-09 4.71017039e-09 0.00000000e+00] [-1.48387262e-09 -4.71017039e-09 -5.46826995e-32] [-1.48387262e-09 4.71017039e-09 0.00000000e+00] [ 1.48387262e-09 -4.71017039e-09 -5.46826995e-32] [ 1.48387262e-09 4.71017039e-09 0.00000000e+00] [-1.48387262e-09 -4.71017039e-09 4.78473621e-32] [ 2.11376024e-46 -6.00735033e-09 0.00000000e+00] [-2.11376024e-46 6.00735033e-09 1.09365399e-31] [ 2.11376024e-46 -6.00735033e-09 0.00000000e+00] [-2.11376024e-46 6.00735033e-09 8.20240493e-32]] stress = [-2.01950793e-11 -2.44371811e-11 -3.43270687e-11 0.00000000e+00 0.00000000e+00 -2.55143129e-34] energy per atom = -3.4833472557527516 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0