element(s):
['Al', 'Cu']
AFLOW prototype label:
A2B_tI12_140_h_a
Parameter names:
['a', 'c/a', 'x2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.054', '0.80492237', '0.15849647']
model name:
Sim_LAMMPS_BOP_ZhouWardFoster_2018_AlCuH__SM_834012669168_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Al', 'Cu']
representative atom coordinates =  [[0.15849647 0.65849647 0.        ]
 [0.         0.         0.25      ]]
spacegroup =  140
cell =  [[6.054, 0, 0], [0, 6.054, 0], [0, 0, 4.873]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 13:47:03      -42.226549         0.936577
BFGS:    1 13:47:03      -42.324608         0.887814
BFGS:    2 13:47:03      -42.641299         0.678592
BFGS:    3 13:47:03      -42.867256         0.431075
BFGS:    4 13:47:03      -42.988668         0.288938
BFGS:    5 13:47:03      -43.007704         0.288769
BFGS:    6 13:47:03      -43.009194         0.283062
BFGS:    7 13:47:03      -43.023538         0.213954
BFGS:    8 13:47:03      -43.032818         0.146648
BFGS:    9 13:47:03      -43.037734         0.080817
BFGS:   10 13:47:03      -43.038760         0.082762
BFGS:   11 13:47:03      -43.039039         0.084221
BFGS:   12 13:47:03      -43.040812         0.083936
BFGS:   13 13:47:03      -43.043340         0.076382
BFGS:   14 13:47:03      -43.047490         0.063684
BFGS:   15 13:47:03      -43.052091         0.063401
BFGS:   16 13:47:03      -43.056468         0.043715
BFGS:   17 13:47:03      -43.058148         0.011103
BFGS:   18 13:47:03      -43.058246         0.002888
BFGS:   19 13:47:03      -43.058259         0.000199
BFGS:   20 13:47:03      -43.058259         0.000028
BFGS:   21 13:47:03      -43.058259         0.000005
BFGS:   22 13:47:03      -43.058259         0.000000
BFGS:   23 13:47:03      -43.058259         0.000000
BFGS:   24 13:47:04      -43.058259         0.000000
Minimization converged after 24 steps.
Maximum force component: 1.647646940758363e-10 eV/Angstrom
Maximum stress component: 4.894847822694681e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Cu', 'Cu', 'Cu', 'Cu']
basis =  [[1.37133165e-01 6.37133165e-01 0.00000000e+00]
 [8.62866835e-01 3.62866835e-01 6.57939409e-34]
 [3.62866835e-01 1.37133165e-01 2.46727278e-34]
 [6.37133165e-01 8.62866835e-01 6.57939409e-34]
 [8.62866835e-01 6.37133165e-01 5.00000000e-01]
 [1.37133165e-01 3.62866835e-01 5.00000000e-01]
 [6.37133165e-01 1.37133165e-01 5.00000000e-01]
 [3.62866835e-01 8.62866835e-01 5.00000000e-01]
 [7.33546762e-17 1.00000000e+00 2.50000000e-01]
 [5.00000000e-01 5.00000000e-01 7.50000000e-01]
 [7.33546762e-17 1.00000000e+00 7.50000000e-01]
 [5.00000000e-01 5.00000000e-01 2.50000000e-01]]
cellpar =  Cell([[6.117965353469171, -1.1306006843883104e-36, -1.1274232543519676e-32], [-9.255906467191233e-37, 6.117965353469171, 1.8291817708079708e-17], [7.46435368383831e-33, 1.451297601750541e-17, 4.683543607452047]])
forces =  [[ 1.64764694e-10  1.64764694e-10  4.92636664e-28]
 [-1.64764694e-10 -1.64764694e-10 -4.92636664e-28]
 [-1.64764694e-10  1.64764694e-10  4.92607800e-28]
 [ 1.64764694e-10 -1.64764694e-10 -4.92600584e-28]
 [-1.64764694e-10  1.64764694e-10  4.92636664e-28]
 [ 1.64764694e-10 -1.64764694e-10 -4.92636664e-28]
 [ 1.64764694e-10  1.64764694e-10  4.92629448e-28]
 [-1.64764694e-10 -1.64764694e-10 -4.92607800e-28]
 [-4.71310907e-33 -1.41393272e-32  1.73187396e-31]
 [-1.10406030e-63 -1.88524363e-32 -6.92749584e-31]
 [-1.64958817e-32 -1.07331744e-48 -3.46374792e-31]
 [-1.88524363e-32 -5.36658722e-49 -1.73187396e-31]]
stress =  [-3.87535972e-11 -3.87535972e-11 -4.89484782e-11  2.05666459e-27
  2.15084385e-34 -2.94778864e-50]
energy per atom =  -3.588188288508587
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0