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 13:39:58      -28.135354        3.1000
BFGS:    1 13:39:58      -28.472264        2.7959
BFGS:    2 13:39:58      -28.840453        2.6059
BFGS:    3 13:39:58      -29.187128        2.4350
BFGS:    4 13:39:58      -29.507449        2.2472
BFGS:    5 13:39:58      -29.798658        2.0419
BFGS:    6 13:39:58      -30.057779        1.8185
BFGS:    7 13:39:58      -30.281705        1.5766
BFGS:    8 13:39:58      -30.467347        1.3162
BFGS:    9 13:39:58      -30.611871        1.0378
BFGS:   10 13:39:58      -30.713118        0.7431
BFGS:   11 13:39:58      -30.770547        0.4376
BFGS:   12 13:39:58      -30.788557        0.2568
BFGS:   13 13:39:58      -30.793416        0.2664
BFGS:   14 13:39:58      -30.829039        0.2392
BFGS:   15 13:39:58      -30.843978        0.1532
BFGS:   16 13:39:58      -30.846074        0.1638
BFGS:   17 13:39:58      -30.848962        0.1571
BFGS:   18 13:39:58      -30.850933        0.1138
BFGS:   19 13:39:58      -30.853024        0.1237
BFGS:   20 13:39:58      -30.854674        0.1208
BFGS:   21 13:39:58      -30.856213        0.0758
BFGS:   22 13:39:58      -30.857011        0.0374
BFGS:   23 13:39:58      -30.857194        0.0103
BFGS:   24 13:39:58      -30.857209        0.0033
BFGS:   25 13:39:58      -30.857210        0.0033
BFGS:   26 13:39:58      -30.857210        0.0038
BFGS:   27 13:39:58      -30.857211        0.0043
BFGS:   28 13:39:58      -30.857213        0.0039
BFGS:   29 13:39:58      -30.857215        0.0022
BFGS:   30 13:39:58      -30.857215        0.0008
BFGS:   31 13:39:58      -30.857215        0.0001
BFGS:   32 13:39:58      -30.857215        0.0000
BFGS:   33 13:39:58      -30.857215        0.0000
BFGS:   34 13:39:58      -30.857215        0.0000
BFGS:   35 13:39:58      -30.857215        0.0000
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