element(s):
['O', 'Ta']
AFLOW prototype label:
AB4_tP5_123_c_abh
Parameter names:
['a', 'c/a', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.2903', '2.2636842', '0.71850419']
model name:
Sim_LAMMPS_MEAM_GaoOterodelaRozaAouadi_2013_AgTaO__SM_485325656366_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['O', 'Ta', 'Ta', 'Ta']
representative atom coordinates =  [[0.5        0.5        0.        ]
 [0.         0.         0.        ]
 [0.         0.         0.5       ]
 [0.5        0.5        0.71850419]]
spacegroup =  123
cell =  [[3.2903, 0, 0], [0, 3.2903, 0], [0, 0, 7.4482]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 09:23:24      -31.271036        4.2584
BFGS:    1 09:23:24      -31.589937        1.3406
BFGS:    2 09:23:24      -31.684355        1.6559
BFGS:    3 09:23:24      -31.814485        0.5606
BFGS:    4 09:23:24      -31.859674        0.2009
BFGS:    5 09:23:24      -31.860069        0.0540
BFGS:    6 09:23:24      -31.860099        0.0146
BFGS:    7 09:23:24      -31.860105        0.0170
BFGS:    8 09:23:24      -31.860117        0.0147
BFGS:    9 09:23:24      -31.860120        0.0080
BFGS:   10 09:23:24      -31.860121        0.0013
BFGS:   11 09:23:24      -31.860121        0.0001
BFGS:   12 09:23:24      -31.860121        0.0000
BFGS:   13 09:23:24      -31.860121        0.0000
BFGS:   14 09:23:24      -31.860121        0.0000
Minimization converged after 14 steps.
Maximum force component: 1.7919058459270344e-09 eV/Angstrom
Maximum stress component: 4.7694666804594146e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['O', 'Ta', 'Ta', 'Ta', 'Ta']
basis =  [[0.5        0.5        0.        ]
 [0.         0.         0.        ]
 [0.         0.         0.5       ]
 [0.5        0.5        0.70302733]
 [0.5        0.5        0.29697267]]
cellpar =  Cell([[3.204108648847763, 1.7969106733627796e-35, -1.2799178709463334e-32], [1.9434748887821612e-35, 3.204108648847763, 6.2907004080570895e-18], [-2.817105436930744e-32, 1.3186139897793892e-17, 7.6296068858438595]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-6.61631428e-42  3.09693005e-27  1.79190585e-09]
 [ 6.61631428e-42 -3.09693005e-27 -1.79190585e-09]]
stress =  [ 3.54558960e-11  3.54558960e-11 -4.76946668e-11  1.44971831e-26
 -1.26052385e-34  3.66491993e-50]
energy per atom =  -6.3720241546699015
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0