element(s):
['C']
AFLOW prototype label:
A_hP2_191_c
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
2
Parameter values for parameter set 0:
['2.4677', '1.6162824']
Parameter values for parameter set 1:
['2.4647', '1.3417049']
model name:
Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C']
representative atom coordinates =  [[0.33333333 0.66666667 0.        ]]
spacegroup =  191
cell =  [[2.4677, 0, 0], [-1.23385, 2.1370908889189, 0], [0, 0, 3.9885]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 16:59:01      -14.776153         0.325906
BFGS:    1 16:59:01      -14.778799         0.191436
BFGS:    2 16:59:01      -14.780610         0.121693
BFGS:    3 16:59:01      -14.780856         0.120664
BFGS:    4 16:59:01      -14.785788         0.131526
BFGS:    5 16:59:01      -14.789351         0.160804
BFGS:    6 16:59:01      -14.791252         0.121084
BFGS:    7 16:59:01      -14.791648         0.051039
BFGS:    8 16:59:01      -14.791738         0.000552
BFGS:    9 16:59:01      -14.791738         0.000028
BFGS:   10 16:59:01      -14.791738         0.000000
BFGS:   11 16:59:01      -14.791738         0.000000
Minimization converged after 11 steps.
Maximum force component: 4.84275935174759e-31 eV/Angstrom
Maximum stress component: 2.257593467866309e-13 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C']
basis =  [[3.33333330e-01 6.66666670e-01 0.00000000e+00]
 [6.66666663e-01 3.33333337e-01 1.18345006e-35]]
cellpar =  Cell([[2.4555707196014813, 1.7110636681512265e-18, 2.0979699620378982e-36], [-1.2277853598007407, 2.1265866239641174, -5.440726607403159e-37], [7.265871745415298e-36, -5.064670501095756e-36, 3.668358473966592]])
forces =  [[-4.84275935e-31  2.79596842e-31  1.64946349e-53]
 [ 4.84275935e-31 -2.79596842e-31  3.47367356e-67]]
stress =  [-2.25759347e-13 -2.25759347e-13  1.96611667e-13 -7.36794805e-48
 -2.00807635e-48  3.64942124e-29]
energy per atom =  -7.395869086695933
===============================================
==== Building ASE atoms object with: ====
representative atom symbols =  ['C']
representative atom coordinates =  [[0.33333333 0.66666667 0.        ]]
spacegroup =  191
cell =  [[2.4647, 0, 0], [-1.23235, 2.1344928127075, 0], [0, 0, 3.3069]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 16:59:02      -14.760764         0.323753
BFGS:    1 16:59:02      -14.762654         0.315289
BFGS:    2 16:59:02      -14.772470         0.286719
BFGS:    3 16:59:02      -14.776420         0.328733
BFGS:    4 16:59:02      -14.784546         0.278643
BFGS:    5 16:59:02      -14.790104         0.142881
BFGS:    6 16:59:02      -14.791702         0.017019
BFGS:    7 16:59:02      -14.791737         0.001240
BFGS:    8 16:59:02      -14.791738         0.001319
BFGS:    9 16:59:02      -14.791738         0.000405
BFGS:   10 16:59:02      -14.791738         0.000039
BFGS:   11 16:59:02      -14.791738         0.000001
BFGS:   12 16:59:02      -14.791738         0.000000
BFGS:   13 16:59:02      -14.791738         0.000000
Minimization converged after 13 steps.
Maximum force component: 1.3979842076288999e-31 eV/Angstrom
Maximum stress component: 2.0625321234826638e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C']
basis =  [[3.33333330e-01 6.66666670e-01 0.00000000e+00]
 [6.66666663e-01 3.33333337e-01 7.68982901e-36]]
cellpar =  Cell([[2.4555707195187084, -1.1166499139178069e-17, -4.166769830536147e-37], [-1.2277853597593542, 2.126586623892433, 3.739309346776569e-37], [-7.791887567687993e-38, -6.138375662955225e-37, 3.668358474097898]])
forces =  [[-8.07126559e-32  1.39798421e-31  2.45816246e-68]
 [ 8.07126559e-32 -1.39798421e-31 -9.29343530e-55]]
stress =  [-2.06253212e-10 -2.06253212e-10  4.19160419e-12 -2.95172141e-47
 -1.82607745e-48  9.03459929e-27]
energy per atom =  -7.395869086695937
===============================================
Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0