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_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_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 13:50:17      -43.224749         0.986517
BFGS:    1 13:50:17      -43.250802         0.993899
BFGS:    2 13:50:17      -43.333592         1.015280
BFGS:    3 13:50:17      -43.404474         1.031152
BFGS:    4 13:50:17      -43.465191         1.041712
BFGS:    5 13:50:17      -43.517802         1.047305
BFGS:    6 13:50:17      -43.564440         1.048373
BFGS:    7 13:50:17      -43.607069         1.045397
BFGS:    8 13:50:17      -43.647301         1.038834
BFGS:    9 13:50:17      -43.686334         1.029064
BFGS:   10 13:50:17      -43.724976         1.016369
BFGS:   11 13:50:18      -43.763731         1.000933
BFGS:   12 13:50:18      -43.802888         0.982850
BFGS:   13 13:50:18      -43.842590         0.962144
BFGS:   14 13:50:18      -43.882890         0.938784
BFGS:   15 13:50:18      -43.923786         0.912696
BFGS:   16 13:50:18      -43.965235         0.883776
BFGS:   17 13:50:18      -44.007174         0.851897
BFGS:   18 13:50:18      -44.049519         0.816913
BFGS:   19 13:50:18      -44.092172         0.778667
BFGS:   20 13:50:18      -44.135023         0.751941
BFGS:   21 13:50:18      -44.177947         0.756672
BFGS:   22 13:50:18      -44.220808         0.756497
BFGS:   23 13:50:18      -44.263464         0.751048
BFGS:   24 13:50:18      -44.305751         0.739860
BFGS:   25 13:50:18      -44.347480         0.722266
BFGS:   26 13:50:18      -44.388430         0.697493
BFGS:   27 13:50:18      -44.428335         0.664584
BFGS:   28 13:50:18      -44.466874         0.622273
BFGS:   29 13:50:18      -44.503644         0.568814
BFGS:   30 13:50:18      -44.538119         0.501616
BFGS:   31 13:50:18      -44.569570         0.416408
BFGS:   32 13:50:18      -44.596871         0.304713
BFGS:   33 13:50:18      -44.617739         0.198579
BFGS:   34 13:50:19      -44.624903         0.207928
BFGS:   35 13:50:19      -44.629880         0.159347
BFGS:   36 13:50:19      -44.633532         0.148418
BFGS:   37 13:50:19      -44.635609         0.136767
BFGS:   38 13:50:19      -44.638316         0.112773
BFGS:   39 13:50:19      -44.641733         0.070534
BFGS:   40 13:50:19      -44.644608         0.057915
BFGS:   41 13:50:19      -44.645624         0.020826
BFGS:   42 13:50:19      -44.645736         0.002680
BFGS:   43 13:50:19      -44.645741         0.000282
BFGS:   44 13:50:19      -44.645741         0.000022
BFGS:   45 13:50:19      -44.645741         0.000002
BFGS:   46 13:50:19      -44.645741         0.000000
BFGS:   47 13:50:19      -44.645741         0.000000
BFGS:   48 13:50:19      -44.645741         0.000000
Minimization converged after 48 steps.
Maximum force component: 2.3062302420548142e-10 eV/Angstrom
Maximum stress component: 5.940424651304706e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Cu', 'Cu', 'Cu', 'Cu']
basis =  [[1.51230729e-01 6.51230729e-01 0.00000000e+00]
 [8.48769271e-01 3.48769271e-01 1.81509268e-34]
 [3.48769271e-01 1.51230729e-01 0.00000000e+00]
 [6.51230729e-01 8.48769271e-01 0.00000000e+00]
 [8.48769271e-01 6.51230729e-01 5.00000000e-01]
 [1.51230729e-01 3.48769271e-01 5.00000000e-01]
 [6.51230729e-01 1.51230729e-01 5.00000000e-01]
 [3.48769271e-01 8.48769271e-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([[6.279471662637098, 7.9352088379982e-38, 9.769953841692299e-33], [1.04728497358731e-37, 6.279471662637099, -1.4731079684918814e-17], [-9.578307492526921e-33, -9.783313231503821e-18, 4.244256972482729]])
forces =  [[-2.30623024e-10 -2.30623024e-10  5.41099489e-28]
 [ 2.30623024e-10  2.30623024e-10 -5.41021017e-28]
 [ 2.30623024e-10 -2.30623024e-10  5.41073332e-28]
 [-2.30623024e-10  2.30623024e-10 -5.40942545e-28]
 [ 2.30623024e-10 -2.30623024e-10  5.41014478e-28]
 [-2.30623024e-10  2.30623024e-10 -5.41047175e-28]
 [-2.30623024e-10 -2.30623024e-10  5.41073332e-28]
 [ 2.30623024e-10  2.30623024e-10 -5.41079871e-28]
 [ 1.54800928e-31  1.16100696e-31  1.04629012e-31]
 [ 7.74004641e-32 -5.80503480e-32  4.18516050e-31]
 [-1.41674106e-63 -1.44706375e-48  6.27774074e-31]
 [ 8.26432285e-64  8.44120521e-49 -3.66201543e-31]]
stress =  [-3.01774509e-12 -3.01774509e-12  5.94042465e-11 -5.28285123e-27
  4.62482904e-34 -3.61257467e-50]
energy per atom =  -3.7204783934375505
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0