element(s):
['Al', 'Ti']
AFLOW prototype label:
AB3_hP8_194_c_h
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:
['5.8781', '0.80422245', '0.83045666']
model name:
EAM_Dynamo_ZopeMishin_2003_TiAl__MO_117656786760_005
==== Building ASE atoms object with: ====
representative atom symbols =  ['Al', 'Ti']
representative atom coordinates =  [[0.33333333 0.66666667 0.25      ]
 [0.83045666 0.66091332 0.25      ]]
spacegroup =  194
cell =  [[5.8781, 0, 0], [-2.93905, 5.0905839259853, 0], [0, 0, 4.7273]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 09:47:37      -38.032508        0.4414
BFGS:    1 09:47:37      -38.052243        0.3865
BFGS:    2 09:47:37      -38.101724        0.2699
BFGS:    3 09:47:37      -38.104642        0.2583
BFGS:    4 09:47:37      -38.122443        0.1055
BFGS:    5 09:47:37      -38.123874        0.1352
BFGS:    6 09:47:37      -38.124324        0.1379
BFGS:    7 09:47:37      -38.125029        0.1287
BFGS:    8 09:47:37      -38.126329        0.0931
BFGS:    9 09:47:37      -38.127514        0.0397
BFGS:   10 09:47:37      -38.127999        0.0142
BFGS:   11 09:47:37      -38.128056        0.0022
BFGS:   12 09:47:37      -38.128059        0.0004
BFGS:   13 09:47:37      -38.128059        0.0000
BFGS:   14 09:47:37      -38.128059        0.0000
BFGS:   15 09:47:37      -38.128059        0.0000
Minimization converged after 15 steps.
Maximum force component: 8.152954273422565e-09 eV/Angstrom
Maximum stress component: 3.7918815550180784e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Al', 'Al', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti']
basis =  [[0.33333333 0.66666667 0.25      ]
 [0.66666666 0.33333334 0.75      ]
 [0.83352895 0.66705791 0.25      ]
 [0.33294209 0.16647105 0.25      ]
 [0.83352895 0.16647105 0.25      ]
 [0.16647104 0.33294209 0.75      ]
 [0.66705791 0.83352896 0.75      ]
 [0.16647104 0.83352896 0.75      ]]
cellpar =  Cell([[5.7840415441529744, -8.962476036220364e-18, -2.0113884515038827e-37], [-2.8920207720764872, 5.009126913781047, 5.704098726524039e-37], [7.805079499486307e-37, -8.729296999289427e-37, 4.749624536211301]])
forces =  [[-3.56469082e-32  1.02903760e-31  1.08916650e-68]
 [ 9.50584218e-32  1.64646016e-31  1.21376449e-68]
 [ 5.56989217e-25  8.15295427e-09  7.80581898e-32]
 [-7.06066552e-09 -4.07647714e-09 -1.36827637e-46]
 [ 7.06066552e-09 -4.07647714e-09  7.80581898e-32]
 [ 4.10666611e-26 -8.15295427e-09 -7.80581898e-32]
 [ 7.06066552e-09  4.07647714e-09  1.36827637e-46]
 [-7.06066552e-09  4.07647714e-09 -7.80581898e-32]]
stress =  [ 3.79188156e-10  3.79188156e-10 -2.53755957e-10  1.07809268e-46
 -6.61768955e-47 -2.46147789e-25]
energy per atom =  -4.750698913679699
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0