element(s):
['O', 'Ta']
AFLOW prototype label:
A2B_tP6_136_f_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:
['5.0247', '0.57710908', '0.28581305']
model name:
Sim_LAMMPS_MEAM_GaoOterodelaRozaAouadi_2013_AgTaO__SM_485325656366_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['O', 'Ta']
representative atom coordinates =  [[0.28581305 0.28581305 0.        ]
 [0.         0.         0.        ]]
spacegroup =  136
cell =  [[5.0247, 0, 0], [0, 5.0247, 0], [0, 0, 2.8998]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 17:26:44      -45.755144         2.834429
BFGS:    1 17:26:44      -46.247580         1.976229
BFGS:    2 17:26:44      -46.745900         2.421416
BFGS:    3 17:26:45      -47.057739         2.801898
BFGS:    4 17:26:45      -47.285670         3.020659
BFGS:    5 17:26:45      -47.482778         3.137933
BFGS:    6 17:26:45      -47.666053         3.188008
BFGS:    7 17:26:45      -47.841609         3.190214
BFGS:    8 17:26:45      -48.011814         3.156287
BFGS:    9 17:26:45      -48.177552         3.093962
BFGS:   10 17:26:45      -48.339048         3.008722
BFGS:   11 17:26:45      -48.496207         2.904664
BFGS:   12 17:26:45      -48.648770         2.784965
BFGS:   13 17:26:45      -48.796394         2.652155
BFGS:   14 17:26:45      -48.938690         2.508295
BFGS:   15 17:26:45      -49.075240         2.355093
BFGS:   16 17:26:45      -49.205408         2.177638
BFGS:   17 17:26:45      -49.308541         1.583784
BFGS:   18 17:26:45      -49.419541         1.890244
BFGS:   19 17:26:45      -49.558265         1.486382
BFGS:   20 17:26:45      -49.662866         0.841659
BFGS:   21 17:26:45      -49.705365         0.103439
BFGS:   22 17:26:45      -49.705692         0.016075
BFGS:   23 17:26:45      -49.705703         0.006260
BFGS:   24 17:26:45      -49.705704         0.003491
BFGS:   25 17:26:45      -49.705704         0.003178
BFGS:   26 17:26:45      -49.705705         0.001656
BFGS:   27 17:26:45      -49.705705         0.000558
BFGS:   28 17:26:45      -49.705705         0.000110
BFGS:   29 17:26:45      -49.705705         0.000007
BFGS:   30 17:26:45      -49.705705         0.000000
BFGS:   31 17:26:45      -49.705705         0.000000
Minimization converged after 31 steps.
Maximum force component: 3.9490531553079335e-09 eV/Angstrom
Maximum stress component: 6.547532447760791e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['O', 'O', 'O', 'O', 'Ta', 'Ta']
basis =  [[3.18987214e-01 3.18987214e-01 0.00000000e+00]
 [6.81012786e-01 6.81012786e-01 9.08805808e-34]
 [1.81012786e-01 8.18987214e-01 5.00000000e-01]
 [8.18987214e-01 1.81012786e-01 5.00000000e-01]
 [0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]]
cellpar =  Cell([[4.541914255361496, -1.3117838983827484e-35, -6.285518206776051e-32], [-3.240368209341511e-35, 4.541914255361503, 2.6955366110749768e-17], [-4.290280800823572e-32, 9.3319410581949e-18, 3.390700063513977]])
forces =  [[-3.94905316e-09 -3.94905316e-09 -2.34368523e-26]
 [ 3.94905316e-09  3.94905316e-09  2.34368523e-26]
 [ 3.94905316e-09 -3.94905316e-09 -2.34368549e-26]
 [-3.94905316e-09  3.94905316e-09  2.34368523e-26]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]]
stress =  [-4.41181269e-10 -4.41181269e-10  6.54753245e-10  2.62656825e-25
  4.00186236e-34  1.11381849e-49]
energy per atom =  -8.28428423345931
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0