element(s):
['Al', 'Cu']
AFLOW prototype label:
A3B2_hP5_164_ad_d
Parameter names:
['a', 'c/a', 'z2', 'z3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.1367', '1.2167912', '0.6472319', '0.1573935']
model name:
Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Al', 'Al', 'Cu']
representative atom coordinates =  [[0.         0.         0.        ]
 [0.33333333 0.66666667 0.3527681 ]
 [0.33333333 0.66666667 0.8426065 ]]
spacegroup =  164
cell =  [[4.1367, 0, 0], [-2.06835, 3.5824872878351, 0], [0, 0, 5.0335]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 16:59:47      -17.538804        0.7505
BFGS:    1 16:59:47      -17.569292        0.6879
BFGS:    2 16:59:47      -17.672588        0.4157
BFGS:    3 16:59:47      -17.723386        0.3024
BFGS:    4 16:59:47      -17.734605        0.2568
BFGS:    5 16:59:47      -17.737663        0.1999
BFGS:    6 16:59:47      -17.740979        0.0867
BFGS:    7 16:59:47      -17.741879        0.0621
BFGS:    8 16:59:47      -17.742179        0.0585
BFGS:    9 16:59:47      -17.742431        0.0585
BFGS:   10 16:59:47      -17.742762        0.0400
BFGS:   11 16:59:48      -17.742953        0.0140
BFGS:   12 16:59:48      -17.743002        0.0094
BFGS:   13 16:59:48      -17.743009        0.0102
BFGS:   14 16:59:48      -17.743014        0.0114
BFGS:   15 16:59:48      -17.743026        0.0122
BFGS:   16 16:59:48      -17.743043        0.0101
BFGS:   17 16:59:48      -17.743057        0.0048
BFGS:   18 16:59:48      -17.743061        0.0013
BFGS:   19 16:59:49      -17.743062        0.0002
BFGS:   20 16:59:49      -17.743062        0.0000
BFGS:   21 16:59:49      -17.743062        0.0000
BFGS:   22 16:59:49      -17.743062        0.0000
BFGS:   23 16:59:49      -17.743062        0.0000
Minimization converged after 23 steps.
Maximum force component: 6.468569302160027e-10 eV/Angstrom
Maximum stress component: 6.358416178325574e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Al', 'Al', 'Al', 'Cu', 'Cu']
basis =  [[0.         0.         0.        ]
 [0.33333333 0.66666667 0.33501651]
 [0.66666667 0.33333333 0.66498349]
 [0.33333333 0.66666667 0.82702454]
 [0.66666667 0.33333333 0.17297546]]
cellpar =  Cell([[4.261062074198993, 8.644494034789122e-18, -1.0370122257117119e-36], [-2.1305310370994963, 3.6901880033587404, 5.029432983213748e-37], [-7.2550095140480635e-37, -5.978214354771468e-37, 5.14763685797234]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 9.11671377e-47  7.51228086e-47 -6.46856930e-10]
 [-9.11671377e-47 -7.51228086e-47  6.46856930e-10]
 [ 1.48811328e-31 -4.47661730e-47  3.88065801e-10]
 [-7.00288601e-32  1.21293544e-31 -3.88065801e-10]]
stress =  [-6.27669367e-12 -6.27669367e-12  6.35841618e-12  1.08146586e-34
  1.87315382e-34  4.58348994e-28]
energy per atom =  -3.5486123293533196
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0