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 15:35:21      -14.776153         0.325906
BFGS:    1 15:35:21      -14.778799         0.191436
BFGS:    2 15:35:21      -14.780610         0.121693
BFGS:    3 15:35:21      -14.780856         0.120664
BFGS:    4 15:35:21      -14.785788         0.131526
BFGS:    5 15:35:21      -14.789351         0.160804
BFGS:    6 15:35:21      -14.791252         0.121084
BFGS:    7 15:35:21      -14.791648         0.051039
BFGS:    8 15:35:21      -14.791738         0.000552
BFGS:    9 15:35:21      -14.791738         0.000028
BFGS:   10 15:35:21      -14.791738         0.000000
BFGS:   11 15:35:21      -14.791738         0.000000
Minimization converged after 11 steps.
Maximum force component: 2.4213796758737944e-30 eV/Angstrom
Maximum stress component: 2.26203593394379e-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 9.39709827e-36]]
cellpar =  Cell([[2.455570719601481, 4.74765329647184e-19, 2.1831279527226374e-36], [-1.2277853598007404, 2.1265866239641174, -3.59836487527771e-36], [9.031504446893703e-37, 1.2542123747354795e-35, 3.6683584739665913]])
forces =  [[ 2.42137968e-30 -8.38790525e-31 -2.89930839e-54]
 [-2.42137968e-30  8.38790525e-31 -3.14148898e-66]]
stress =  [-2.26203593e-13 -2.26203593e-13  1.96574461e-13  3.05383683e-47
 -5.21896557e-47  3.00904416e-29]
energy per atom =  -7.395869086695932
===============================================
==== 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 15:35:22      -14.760764         0.323753
BFGS:    1 15:35:22      -14.762654         0.315289
BFGS:    2 15:35:22      -14.772470         0.286719
BFGS:    3 15:35:22      -14.776420         0.328733
BFGS:    4 15:35:22      -14.784546         0.278643
BFGS:    5 15:35:22      -14.790104         0.142881
BFGS:    6 15:35:22      -14.791702         0.017019
BFGS:    7 15:35:22      -14.791737         0.001240
BFGS:    8 15:35:22      -14.791738         0.001319
BFGS:    9 15:35:22      -14.791738         0.000405
BFGS:   10 15:35:22      -14.791738         0.000039
BFGS:   11 15:35:22      -14.791738         0.000001
BFGS:   12 15:35:22      -14.791738         0.000000
BFGS:   13 15:35:22      -14.791738         0.000000
Minimization converged after 13 steps.
Maximum force component: 2.7959684152577997e-31 eV/Angstrom
Maximum stress component: 2.062540022416964e-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 1.13702114e-35]]
cellpar =  Cell([[2.455570719518708, -1.7627494842238534e-17, -2.763116403405936e-36], [-1.227785359759354, 2.126586623892433, -6.382265664684665e-36], [1.2315739591450817e-36, -2.666133789865155e-35, 3.6683584740978996]])
forces =  [[ 1.61425312e-31 -2.79596842e-31  8.39119978e-67]
 [-1.61425312e-31  2.79596842e-31 -8.39119978e-67]]
stress =  [-2.06254002e-10 -2.06254002e-10  4.19163708e-12 -1.63485089e-45
  2.16138639e-47  1.41788584e-25]
energy per atom =  -7.395869086695938
===============================================
Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0