element(s): ['Al', 'Cu'] AFLOW prototype label: A4B9_cP52_215_ei_3efgi Parameter names: ['a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'z7', 'x8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.7121', '0.12027485', '0.8306729', '0.32467611', '0.60540785', '0.35587781', '0.85443377', '0.80973715', '0.53486432', '0.3160954', '0.030944113'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu'] representative atom coordinates = [[0.12027485 0.12027485 0.12027485] [0.80973715 0.80973715 0.53486432] [0.8306729 0.8306729 0.8306729 ] [0.32467611 0.32467611 0.32467611] [0.60540785 0.60540785 0.60540785] [0.35587781 0. 0. ] [0.85443377 0.5 0.5 ] [0.3160954 0.3160954 0.03094411]] spacegroup = 215 cell = [[8.7121, 0, 0], [0, 8.7121, 0], [0, 0, 8.7121]] ========================================= Step Time Energy fmax BFGS: 0 14:54:47 -186.719673 0.613973 BFGS: 1 14:54:47 -186.757765 0.610396 BFGS: 2 14:54:48 -186.900614 0.592125 BFGS: 3 14:54:48 -186.969841 0.575480 BFGS: 4 14:54:48 -187.018194 0.558001 BFGS: 5 14:54:48 -187.069992 0.539026 BFGS: 6 14:54:48 -187.127626 0.518842 BFGS: 7 14:54:48 -187.189473 0.497730 BFGS: 8 14:54:48 -187.253762 0.475891 BFGS: 9 14:54:48 -187.319010 0.460858 BFGS: 10 14:54:48 -187.384041 0.483086 BFGS: 11 14:54:48 -187.447944 0.497641 BFGS: 12 14:54:48 -187.510028 0.505402 BFGS: 13 14:54:48 -187.569775 0.507105 BFGS: 14 14:54:48 -187.626796 0.503370 BFGS: 15 14:54:48 -187.680797 0.494717 BFGS: 16 14:54:48 -187.731553 0.481581 BFGS: 17 14:54:49 -187.778889 0.464320 BFGS: 18 14:54:49 -187.822664 0.443229 BFGS: 19 14:54:49 -187.862765 0.418536 BFGS: 20 14:54:50 -187.899100 0.390408 BFGS: 21 14:54:50 -187.931596 0.358945 BFGS: 22 14:54:50 -187.960194 0.324163 BFGS: 23 14:54:50 -187.984859 0.285969 BFGS: 24 14:54:50 -188.005582 0.244101 BFGS: 25 14:54:50 -188.022405 0.197998 BFGS: 26 14:54:50 -188.035479 0.146476 BFGS: 27 14:54:50 -188.045244 0.118098 BFGS: 28 14:54:51 -188.052369 0.128710 BFGS: 29 14:54:51 -188.059541 0.130965 BFGS: 30 14:54:51 -188.071949 0.119893 BFGS: 31 14:54:51 -188.080242 0.118202 BFGS: 32 14:54:51 -188.085086 0.097556 BFGS: 33 14:54:51 -188.088767 0.076863 BFGS: 34 14:54:51 -188.093281 0.069621 BFGS: 35 14:54:52 -188.097882 0.041173 BFGS: 36 14:54:52 -188.100575 0.052522 BFGS: 37 14:54:52 -188.101516 0.046502 BFGS: 38 14:54:52 -188.102028 0.036704 BFGS: 39 14:54:52 -188.102616 0.026101 BFGS: 40 14:54:52 -188.103163 0.030313 BFGS: 41 14:54:52 -188.103579 0.024367 BFGS: 42 14:54:52 -188.103865 0.015664 BFGS: 43 14:54:52 -188.104077 0.014304 BFGS: 44 14:54:52 -188.104240 0.012976 BFGS: 45 14:54:52 -188.104381 0.014962 BFGS: 46 14:54:52 -188.104538 0.016814 BFGS: 47 14:54:52 -188.104716 0.014581 BFGS: 48 14:54:52 -188.104867 0.012804 BFGS: 49 14:54:52 -188.104966 0.012064 BFGS: 50 14:54:52 -188.105033 0.009254 BFGS: 51 14:54:52 -188.105085 0.005393 BFGS: 52 14:54:52 -188.105114 0.003365 BFGS: 53 14:54:52 -188.105122 0.002004 BFGS: 54 14:54:52 -188.105124 0.001834 BFGS: 55 14:54:52 -188.105126 0.001752 BFGS: 56 14:54:52 -188.105128 0.001361 BFGS: 57 14:54:52 -188.105131 0.000713 BFGS: 58 14:54:52 -188.105131 0.000329 BFGS: 59 14:54:52 -188.105131 0.000317 BFGS: 60 14:54:52 -188.105131 0.000270 BFGS: 61 14:54:53 -188.105131 0.000152 BFGS: 62 14:54:53 -188.105131 0.000062 BFGS: 63 14:54:53 -188.105131 0.000016 BFGS: 64 14:54:53 -188.105131 0.000006 BFGS: 65 14:54:53 -188.105131 0.000005 BFGS: 66 14:54:53 -188.105131 0.000004 BFGS: 67 14:54:53 -188.105131 0.000002 BFGS: 68 14:54:53 -188.105131 0.000001 BFGS: 69 14:54:53 -188.105131 0.000000 BFGS: 70 14:54:53 -188.105131 0.000000 BFGS: 71 14:54:53 -188.105131 0.000000 BFGS: 72 14:54:53 -188.105131 0.000000 BFGS: 73 14:54:53 -188.105131 0.000000 BFGS: 74 14:54:53 -188.105131 0.000000 BFGS: 75 14:54:53 -188.105131 0.000000 BFGS: 76 14:54:53 -188.105131 0.000000 BFGS: 77 14:54:53 -188.105131 0.000000 BFGS: 78 14:54:53 -188.105131 0.000000 BFGS: 79 14:54:53 -188.105131 0.000000 BFGS: 80 14:54:53 -188.105131 0.000000 BFGS: 81 14:54:53 -188.105131 0.000000 BFGS: 82 14:54:53 -188.105131 0.000000 BFGS: 83 14:54:53 -188.105131 0.000000 BFGS: 84 14:54:53 -188.105131 0.000000 BFGS: 85 14:54:53 -188.105131 0.000000 BFGS: 86 14:54:54 -188.105131 0.000000 Minimization converged after 86 steps. Maximum force component: 9.723510433688295e-09 eV/Angstrom Maximum stress component: 1.4222864894844673e-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', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu'] basis = [[1.18054546e-01 1.18054546e-01 1.18054546e-01] [8.81945454e-01 8.81945454e-01 1.18054546e-01] [8.81945454e-01 1.18054546e-01 8.81945454e-01] [1.18054546e-01 8.81945454e-01 8.81945454e-01] [8.11069532e-01 8.11069532e-01 5.34576308e-01] [1.88930468e-01 1.88930468e-01 5.34576308e-01] [1.88930468e-01 8.11069532e-01 4.65423692e-01] [8.11069532e-01 1.88930468e-01 4.65423692e-01] [5.34576308e-01 8.11069532e-01 8.11069532e-01] [5.34576308e-01 1.88930468e-01 1.88930468e-01] [4.65423692e-01 1.88930468e-01 8.11069532e-01] [4.65423692e-01 8.11069532e-01 1.88930468e-01] [8.11069532e-01 5.34576308e-01 8.11069532e-01] [1.88930468e-01 5.34576308e-01 1.88930468e-01] [8.11069532e-01 4.65423692e-01 1.88930468e-01] [1.88930468e-01 4.65423692e-01 8.11069532e-01] [8.29283697e-01 8.29283697e-01 8.29283697e-01] [1.70716303e-01 1.70716303e-01 8.29283697e-01] [1.70716303e-01 8.29283697e-01 1.70716303e-01] [8.29283697e-01 1.70716303e-01 1.70716303e-01] [3.26692509e-01 3.26692509e-01 3.26692509e-01] [6.73307491e-01 6.73307491e-01 3.26692509e-01] [6.73307491e-01 3.26692509e-01 6.73307491e-01] [3.26692509e-01 6.73307491e-01 6.73307491e-01] [6.03347797e-01 6.03347797e-01 6.03347797e-01] [3.96652203e-01 3.96652203e-01 6.03347797e-01] [3.96652203e-01 6.03347797e-01 3.96652203e-01] [6.03347797e-01 3.96652203e-01 3.96652203e-01] [3.56600359e-01 7.10745427e-37 0.00000000e+00] [6.43399641e-01 3.91936025e-36 0.00000000e+00] [0.00000000e+00 3.56600359e-01 0.00000000e+00] [7.71190692e-37 6.43399641e-01 2.15410107e-35] [3.37076394e-36 0.00000000e+00 3.56600359e-01] [5.45082514e-36 0.00000000e+00 6.43399641e-01] [8.53048728e-01 5.00000000e-01 5.00000000e-01] [1.46951272e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 8.53048728e-01 5.00000000e-01] [5.00000000e-01 1.46951272e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 8.53048728e-01] [5.00000000e-01 5.00000000e-01 1.46951272e-01] [3.17855211e-01 3.17855211e-01 3.02272184e-02] [6.82144789e-01 6.82144789e-01 3.02272184e-02] [6.82144789e-01 3.17855211e-01 9.69772782e-01] [3.17855211e-01 6.82144789e-01 9.69772782e-01] [3.02272184e-02 3.17855211e-01 3.17855211e-01] [3.02272184e-02 6.82144789e-01 6.82144789e-01] [9.69772782e-01 6.82144789e-01 3.17855211e-01] [9.69772782e-01 3.17855211e-01 6.82144789e-01] [3.17855211e-01 3.02272184e-02 3.17855211e-01] [6.82144789e-01 3.02272184e-02 6.82144789e-01] [3.17855211e-01 9.69772782e-01 6.82144789e-01] [6.82144789e-01 9.69772782e-01 3.17855211e-01]] cellpar = Cell([[8.940759404468889, -5.385804935048834e-33, 1.2483894079726594e-33], [2.209050396614762e-32, 8.940759404468889, -1.1997029869515162e-18], [-1.236465097822595e-33, -1.1997029869515249e-18, 8.940759404468889]]) forces = [[-1.02080054e-11 -1.02080054e-11 -1.02080054e-11] [ 1.02080054e-11 1.02080054e-11 -1.02080054e-11] [ 1.02080054e-11 -1.02080054e-11 1.02080054e-11] [-1.02080054e-11 1.02080054e-11 1.02080054e-11] [-1.42175518e-09 -1.42175518e-09 -1.67754379e-09] [ 1.42175518e-09 1.42175518e-09 -1.67754379e-09] [ 1.42175518e-09 -1.42175518e-09 1.67754379e-09] [-1.42175518e-09 1.42175518e-09 1.67754379e-09] [-1.67754379e-09 -1.42175518e-09 -1.42175518e-09] [-1.67754379e-09 1.42175518e-09 1.42175518e-09] [ 1.67754379e-09 1.42175518e-09 -1.42175518e-09] [ 1.67754379e-09 -1.42175518e-09 1.42175518e-09] [-1.42175518e-09 -1.67754379e-09 -1.42175518e-09] [ 1.42175518e-09 -1.67754379e-09 1.42175518e-09] [-1.42175518e-09 1.67754379e-09 1.42175518e-09] [ 1.42175518e-09 1.67754379e-09 -1.42175518e-09] [ 1.75853986e-09 1.75853986e-09 1.75853986e-09] [-1.75853986e-09 -1.75853986e-09 1.75853986e-09] [-1.75853986e-09 1.75853986e-09 -1.75853986e-09] [ 1.75853986e-09 -1.75853986e-09 -1.75853986e-09] [ 2.26084397e-09 2.26084397e-09 2.26084397e-09] [-2.26084397e-09 -2.26084397e-09 2.26084397e-09] [-2.26084397e-09 2.26084397e-09 -2.26084397e-09] [ 2.26084397e-09 -2.26084397e-09 -2.26084397e-09] [-5.58067547e-09 -5.58067547e-09 -5.58067547e-09] [ 5.58067547e-09 5.58067547e-09 -5.58067547e-09] [ 5.58067547e-09 -5.58067547e-09 5.58067547e-09] [-5.58067547e-09 5.58067547e-09 5.58067547e-09] [-9.72351043e-09 5.85732465e-42 -3.44385525e-33] [ 9.72351043e-09 -5.85732465e-42 1.35768416e-42] [-2.40244968e-41 -9.72351043e-09 1.30473531e-27] [ 2.40244968e-41 9.72351043e-09 -1.30473302e-27] [-4.59180700e-33 1.30473531e-27 -9.72351043e-09] [-1.34471589e-42 -1.30473531e-27 9.72351043e-09] [-7.98813268e-09 -1.46937824e-31 -1.46937824e-31] [ 7.98813268e-09 -1.01019754e-31 -7.34689121e-32] [ 1.83672280e-31 -7.98813268e-09 1.07180267e-27] [-1.46937824e-31 7.98813268e-09 -1.07202307e-27] [-1.46937824e-31 1.07172920e-27 -7.98813268e-09] [-1.10203368e-31 -1.07193124e-27 7.98813268e-09] [-1.93710912e-09 -1.93710912e-09 -5.56635824e-10] [ 1.93710912e-09 1.93710912e-09 -5.56635824e-10] [ 1.93710912e-09 -1.93710912e-09 5.56635824e-10] [-1.93710912e-09 1.93710912e-09 5.56635824e-10] [-5.56635824e-10 -1.93710912e-09 -1.93710912e-09] [-5.56635824e-10 1.93710912e-09 1.93710912e-09] [ 5.56635824e-10 1.93710912e-09 -1.93710912e-09] [ 5.56635824e-10 -1.93710912e-09 1.93710912e-09] [-1.93710912e-09 -5.56635824e-10 -1.93710912e-09] [ 1.93710912e-09 -5.56635824e-10 1.93710912e-09] [-1.93710912e-09 5.56635824e-10 1.93710912e-09] [ 1.93710912e-09 5.56635824e-10 -1.93710912e-09]] stress = [1.42228649e-11 1.42228649e-11 1.42228649e-11 5.22281327e-30 8.22375893e-34 1.41225943e-52] energy per atom = -3.617406372592289 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0