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_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_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       -9.663489         5.916137
BFGS:    1 15:35:21      -10.149579         3.870838
BFGS:    2 15:35:21      -10.449605         2.184403
BFGS:    3 15:35:21      -10.596516         0.799985
BFGS:    4 15:35:21      -10.622677         0.118974
BFGS:    5 15:35:21      -10.623317         0.008134
BFGS:    6 15:35:21      -10.623320         0.000092
BFGS:    7 15:35:21      -10.623320         0.000000
BFGS:    8 15:35:21      -10.623320         0.000000
Minimization converged after 8 steps.
Maximum force component: 2.4914908056586477e-32 eV/Angstrom
Maximum stress component: 5.5877421436312594e-14 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C']
basis =  [[3.33333330e-01 6.66666670e-01 1.00308851e-36]
 [6.66666663e-01 3.33333337e-01 0.00000000e+00]]
cellpar =  Cell([[2.6951166423520423, -5.856759204111314e-17, -1.268515002455502e-39], [-1.3475583211760211, 2.3340394784390877, 1.2557135547315853e-36], [7.562552933002759e-37, -4.927953640976351e-35, 3.988499999999999]])
forces =  [[ 2.49149081e-32 -1.43846289e-32  2.77612553e-53]
 [-5.26378245e-90  3.43001578e-88 -2.77612553e-53]]
stress =  [-5.58774214e-14 -5.58774214e-14 -5.96110810e-74 -6.90388222e-49
  1.05948592e-50  1.60304392e-29]
energy per atom =  -5.311659793617387
===============================================
==== 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 15:35:21       -9.634454         6.018573
BFGS:    1 15:35:21      -10.130054         3.958946
BFGS:    2 15:35:21      -10.438251         2.260007
BFGS:    3 15:35:21      -10.592163         0.864613
BFGS:    4 15:35:22      -10.622536         0.131322
BFGS:    5 15:35:22      -10.623315         0.009622
BFGS:    6 15:35:22      -10.623320         0.000120
BFGS:    7 15:35:22      -10.623320         0.000000
BFGS:    8 15:35:22      -10.623320         0.000000
Minimization converged after 8 steps.
Maximum force component: 2.0374858144052667e-30 eV/Angstrom
Maximum stress component: 1.3514554749234506e-13 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C']
basis =  [[3.33333330e-01 6.66666670e-01 4.51420443e-36]
 [6.66666663e-01 3.33333337e-01 0.00000000e+00]]
cellpar =  Cell([[2.6951166423520063, 9.863219027211011e-18, -1.2356143015635575e-40], [-1.3475583211760032, 2.3340394784390552, 1.235614304168795e-40], [7.4637465044857465e-37, -4.310769901997576e-37, 3.3068999999999957]])
forces =  [[-1.68314046e-30  1.07405229e-30  2.80970434e-57]
 [ 2.03748581e-30 -4.60308124e-31 -2.80970434e-57]]
stress =  [-1.35145547e-13 -1.35145547e-13 -6.94759724e-82 -1.76171447e-50
  3.05026492e-50  1.75504826e-29]
energy per atom =  -5.31165979361739
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0
Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 1