element(s):
['C', 'Fe']
AFLOW prototype label:
AB2_oP6_58_a_g
Parameter names:
['a', 'b/a', 'c/a', 'x2', 'y2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.5942', '1.0976013', '0.64781681', '0.25388226', '0.65830555']
model name:
Sim_LAMMPS_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC__SM_473463498269_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C', 'Fe']
representative atom coordinates =  [[0.         0.         0.        ]
 [0.25388226 0.65830555 0.        ]]
spacegroup =  58
cell =  [[4.5942, 0, 0], [0, 5.0426, 0], [0, 0, 2.9762]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:36:08      -28.135354         3.099974
BFGS:    1 15:36:08      -28.472264         2.795916
BFGS:    2 15:36:08      -28.840453         2.605903
BFGS:    3 15:36:08      -29.187128         2.435005
BFGS:    4 15:36:08      -29.507449         2.247181
BFGS:    5 15:36:08      -29.798658         2.041852
BFGS:    6 15:36:08      -30.057779         1.818475
BFGS:    7 15:36:08      -30.281705         1.576635
BFGS:    8 15:36:08      -30.467347         1.316224
BFGS:    9 15:36:08      -30.611871         1.037767
BFGS:   10 15:36:08      -30.713118         0.743136
BFGS:   11 15:36:08      -30.770547         0.437569
BFGS:   12 15:36:08      -30.788557         0.256849
BFGS:   13 15:36:08      -30.793416         0.266395
BFGS:   14 15:36:08      -30.829039         0.239169
BFGS:   15 15:36:08      -30.843978         0.153231
BFGS:   16 15:36:08      -30.846074         0.163802
BFGS:   17 15:36:08      -30.848962         0.157052
BFGS:   18 15:36:08      -30.850933         0.113843
BFGS:   19 15:36:08      -30.853024         0.123740
BFGS:   20 15:36:08      -30.854674         0.120794
BFGS:   21 15:36:08      -30.856213         0.075769
BFGS:   22 15:36:08      -30.857011         0.037424
BFGS:   23 15:36:08      -30.857194         0.010347
BFGS:   24 15:36:08      -30.857209         0.003344
BFGS:   25 15:36:08      -30.857210         0.003318
BFGS:   26 15:36:08      -30.857210         0.003784
BFGS:   27 15:36:08      -30.857211         0.004270
BFGS:   28 15:36:08      -30.857213         0.003896
BFGS:   29 15:36:08      -30.857215         0.002224
BFGS:   30 15:36:08      -30.857215         0.000792
BFGS:   31 15:36:08      -30.857215         0.000109
BFGS:   32 15:36:08      -30.857215         0.000010
BFGS:   33 15:36:08      -30.857215         0.000001
BFGS:   34 15:36:08      -30.857215         0.000000
BFGS:   35 15:36:08      -30.857215         0.000000
Minimization converged after 35 steps.
Maximum force component: 5.883304954323877e-10 eV/Angstrom
Maximum stress component: 1.397399463069614e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'Fe', 'Fe', 'Fe', 'Fe']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [2.37938461e-01 6.59519236e-01 1.78528205e-36]
 [7.62061539e-01 3.40480764e-01 9.12218055e-36]
 [2.62061539e-01 1.59519236e-01 5.00000000e-01]
 [7.37938461e-01 8.40480764e-01 5.00000000e-01]]
cellpar =  Cell([[4.333999311012138, -5.507679314499946e-38, 0.0], [3.930141251305636e-37, 4.592607924749238, 0.0], [0.0, 0.0, 2.597998045758422]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-2.23326524e-10 -5.88330495e-10  0.00000000e+00]
 [ 2.23326524e-10  5.88330495e-10  1.28091193e-31]
 [ 2.23326524e-10 -5.88330495e-10  0.00000000e+00]
 [-2.23326524e-10  5.88330495e-10  0.00000000e+00]]
stress =  [-1.01283428e-11 -2.22686239e-11 -1.39739946e-10  0.00000000e+00
  0.00000000e+00  1.98162845e-32]
energy per atom =  -5.142869248005938
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0