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 15:41:29 -115.689688 2.757531
BFGS: 1 15:41:29 -116.699300 2.432973
BFGS: 2 15:41:29 -117.672781 1.265373
BFGS: 3 15:41:29 -118.145697 0.830504
BFGS: 4 15:41:29 -118.337513 0.836587
BFGS: 5 15:41:30 -118.626027 0.823487
BFGS: 6 15:41:30 -118.816809 0.778157
BFGS: 7 15:41:30 -119.022637 0.707235
BFGS: 8 15:41:30 -119.223224 0.623724
BFGS: 9 15:41:30 -119.295959 0.596410
BFGS: 10 15:41:30 -119.394922 0.557632
BFGS: 11 15:41:30 -119.474733 0.524148
BFGS: 12 15:41:30 -119.541604 0.492782
BFGS: 13 15:41:30 -119.598945 0.462155
BFGS: 14 15:41:30 -119.650628 0.431615
BFGS: 15 15:41:30 -119.699743 0.400921
BFGS: 16 15:41:30 -119.748030 0.426331
BFGS: 17 15:41:30 -119.796175 0.474226
BFGS: 18 15:41:30 -119.844236 0.503458
BFGS: 19 15:41:30 -119.891932 0.516703
BFGS: 20 15:41:31 -119.938793 0.515937
BFGS: 21 15:41:31 -119.984240 0.502602
BFGS: 22 15:41:31 -120.027616 0.477746
BFGS: 23 15:41:31 -120.068211 0.442098
BFGS: 24 15:41:31 -120.105253 0.396091
BFGS: 25 15:41:31 -120.137885 0.339794
BFGS: 26 15:41:31 -120.165146 0.272708
BFGS: 27 15:41:31 -120.185896 0.193157
BFGS: 28 15:41:31 -120.198573 0.095792
BFGS: 29 15:41:31 -120.201332 0.044786
BFGS: 30 15:41:31 -120.201927 0.036360
BFGS: 31 15:41:31 -120.202617 0.017661
BFGS: 32 15:41:31 -120.202710 0.012513
BFGS: 33 15:41:31 -120.202760 0.008990
BFGS: 34 15:41:32 -120.202797 0.005668
BFGS: 35 15:41:32 -120.202820 0.003934
BFGS: 36 15:41:32 -120.202827 0.003611
BFGS: 37 15:41:32 -120.202830 0.002822
BFGS: 38 15:41:32 -120.202832 0.001588
BFGS: 39 15:41:32 -120.202834 0.000624
BFGS: 40 15:41:32 -120.202835 0.000371
BFGS: 41 15:41:32 -120.202835 0.000094
BFGS: 42 15:41:32 -120.202835 0.000052
BFGS: 43 15:41:32 -120.202835 0.000038
BFGS: 44 15:41:32 -120.202835 0.000023
BFGS: 45 15:41:32 -120.202835 0.000016
BFGS: 46 15:41:32 -120.202835 0.000006
BFGS: 47 15:41:32 -120.202835 0.000001
BFGS: 48 15:41:32 -120.202835 0.000000
BFGS: 49 15:41:33 -120.202835 0.000000
BFGS: 50 15:41:33 -120.202835 0.000000
BFGS: 51 15:41:33 -120.202835 0.000000
Minimization converged after 51 steps.
Maximum force component: 5.097401593416134e-09 eV/Angstrom
Maximum stress component: 2.5581001856508162e-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 1.13898606e-36 2.99088511e-37]
[7.84488843e-01 1.49966993e-36 2.82732621e-36]
[0.00000000e+00 2.15511157e-01 1.19154855e-36]
[5.77890793e-37 7.84488843e-01 8.99035028e-37]
[6.79448655e-37 0.00000000e+00 2.15511157e-01]
[1.87382296e-36 2.22856882e-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 9.14225832e-37]
[7.05689659e-01 5.00000000e-01 1.05811735e-36]
[0.00000000e+00 2.94310341e-01 5.00000000e-01]
[3.19208953e-37 7.05689659e-01 5.00000000e-01]
[5.00000000e-01 0.00000000e+00 2.94310341e-01]
[5.00000000e-01 1.02946755e-36 7.05689659e-01]]
cellpar = Cell([[8.544230321206314, 2.870172369988022e-37, 0.0], [-2.9115045607736074e-36, 8.544230321206314, 0.0], [0.0, 0.0, 8.544230321206314]])
forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[-7.20663137e-10 -2.42084699e-47 0.00000000e+00]
[ 7.20663137e-10 2.42084699e-47 0.00000000e+00]
[ 2.45570863e-46 -7.20663137e-10 0.00000000e+00]
[-2.45570863e-46 7.20663137e-10 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 -7.20663137e-10]
[ 0.00000000e+00 0.00000000e+00 7.20663137e-10]
[-3.91099179e-10 -3.91099179e-10 -3.91099179e-10]
[ 3.91099179e-10 3.91099179e-10 -3.91099179e-10]
[ 3.91099179e-10 -3.91099179e-10 3.91099179e-10]
[-3.91099179e-10 3.91099179e-10 3.91099179e-10]
[ 3.91099179e-10 3.91099179e-10 3.91099179e-10]
[-3.91099179e-10 -3.91099179e-10 3.91099179e-10]
[-3.91099179e-10 3.91099179e-10 -3.91099179e-10]
[ 3.91099179e-10 -3.91099179e-10 -3.91099179e-10]
[-5.09740159e-09 -1.71231587e-46 0.00000000e+00]
[ 5.09740159e-09 1.71231587e-46 0.00000000e+00]
[ 1.73697424e-45 -5.09740159e-09 0.00000000e+00]
[-1.73697424e-45 5.09740159e-09 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 -5.09740159e-09]
[ 0.00000000e+00 0.00000000e+00 5.09740159e-09]
[-5.11511408e-46 1.50110405e-09 -1.46521230e-09]
[ 5.11511408e-46 -1.50110405e-09 -1.46521230e-09]
[ 1.40421026e-31 1.50110405e-09 1.46521230e-09]
[-1.40421026e-31 -1.50110405e-09 1.46521230e-09]
[-1.46521230e-09 -4.92193178e-47 1.50110405e-09]
[-1.46521230e-09 -4.92193178e-47 -1.50110405e-09]
[ 1.46521230e-09 1.40421026e-31 1.50110405e-09]
[ 1.46521230e-09 -1.40421026e-31 -1.50110405e-09]
[ 1.50110405e-09 -1.46521230e-09 0.00000000e+00]
[-1.50110405e-09 -1.46521230e-09 0.00000000e+00]
[ 1.50110405e-09 1.46521230e-09 7.02105132e-32]
[-1.50110405e-09 1.46521230e-09 -7.02105132e-32]
[-2.82642144e-09 -9.49449677e-47 0.00000000e+00]
[ 2.82642144e-09 9.49449677e-47 0.00000000e+00]
[ 9.63122317e-46 -2.82642144e-09 0.00000000e+00]
[-9.63122317e-46 2.82642144e-09 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 -2.82642144e-09]
[ 0.00000000e+00 0.00000000e+00 2.82642144e-09]]
stress = [2.55810019e-12 2.55810019e-12 2.55810019e-12 0.00000000e+00
0.00000000e+00 2.25119597e-34]
energy per atom = -3.0821239807092273
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0