element(s):
['O']
AFLOW prototype label:
A_oC12_63_cg
Parameter names:
['a', 'b/a', 'c/a', 'y1', 'x2', 'y2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['9.6235', '0.39411856', '0.73089832', '0.81430905', '0.38555224', '0.48918155']
model name:
Sim_LAMMPS_ModifiedTersoff_ByggmastarHodilleFerro_2018_BeO__SM_305223021383_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['O', 'O']
representative atom coordinates =  [[0.         0.81430905 0.25      ]
 [0.38555224 0.48918155 0.25      ]]
spacegroup =  63
cell =  [[9.6235, 0, 0], [0, 3.7928, 0], [0, 0, 7.0338]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 16:26:45      -19.464224       24.3386
BFGS:    1 16:26:45      -22.664791       12.6691
BFGS:    2 16:26:45      -24.317483       11.7600
BFGS:    3 16:26:45      -24.649910       10.7623
BFGS:    4 16:26:45      -24.858857        1.2462
BFGS:    5 16:26:45      -24.936602        1.2831
BFGS:    6 16:26:45      -24.670786        7.0224
BFGS:    7 16:26:45      -24.974870        0.9969
BFGS:    8 16:26:45      -24.999677        0.8639
BFGS:    9 16:26:45      -24.748488        6.4285
BFGS:   10 16:26:45      -25.017247        0.7606
BFGS:   11 16:26:45      -25.029434        0.6765
BFGS:   12 16:26:45      -24.791994        5.9525
BFGS:   13 16:26:45      -25.038352        0.6066
BFGS:   14 16:26:45      -25.044883        0.5489
BFGS:   15 16:26:45      -24.811923        5.7219
BFGS:   16 16:26:45      -25.049819        0.5005
BFGS:   17 16:26:45      -25.053431        0.3154
BFGS:   18 16:26:45      -25.051733        0.5714
BFGS:   19 16:26:45      -25.054197        0.0013
BFGS:   20 16:26:45      -25.054197        0.0000
BFGS:   21 16:26:45      -25.054197        0.0000
BFGS:   22 16:26:45      -25.054197        0.0000
Minimization converged after 22 steps.
Maximum force component: 4.745381595034793e-09 eV/Angstrom
Maximum stress component: 5.89074196198839e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O']
basis =  [[6.77084172e-36 8.06659983e-01 2.50000000e-01]
 [0.00000000e+00 1.93340017e-01 7.50000000e-01]
 [5.00000000e-01 3.06659983e-01 2.50000000e-01]
 [5.00000000e-01 6.93340017e-01 7.50000000e-01]
 [3.80870063e-01 4.93006083e-01 2.50000000e-01]
 [6.19129937e-01 5.06993917e-01 7.50000000e-01]
 [6.19129937e-01 4.93006083e-01 2.50000000e-01]
 [3.80870063e-01 5.06993917e-01 7.50000000e-01]
 [8.80870063e-01 9.93006083e-01 2.50000000e-01]
 [1.19129937e-01 6.99391664e-03 7.50000000e-01]
 [1.19129937e-01 9.93006083e-01 2.50000000e-01]
 [8.80870063e-01 6.99391664e-03 7.50000000e-01]]
cellpar =  Cell([[9.645744917123984, -4.2612691930904176e-36, 0.0], [6.189266921010886e-36, 3.7937050481221557, 0.0], [0.0, 0.0, 7.033799999999997]])
forces =  [[-7.74188635e-45 -4.74538160e-09  0.00000000e+00]
 [ 7.74188635e-45  4.74538160e-09  0.00000000e+00]
 [-7.74188635e-45 -4.74538160e-09  0.00000000e+00]
 [ 7.74188635e-45  4.74538160e-09  0.00000000e+00]
 [ 1.64935236e-09  2.37269105e-09  0.00000000e+00]
 [-1.64935236e-09 -2.37269105e-09  0.00000000e+00]
 [-1.64935236e-09  2.37269105e-09  0.00000000e+00]
 [ 1.64935236e-09 -2.37269105e-09  0.00000000e+00]
 [ 1.64935236e-09  2.37269105e-09  0.00000000e+00]
 [-1.64935236e-09 -2.37269105e-09  0.00000000e+00]
 [-1.64935236e-09  2.37269105e-09  0.00000000e+00]
 [ 1.64935236e-09 -2.37269105e-09  0.00000000e+00]]
stress =  [ 5.89074196e-11 -5.21345338e-11  0.00000000e+00  0.00000000e+00
  0.00000000e+00 -1.09261922e-46]
energy per atom =  -2.087849787355788
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0