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_EDIP_LucasBertolusPizzagalli_2009_SiC__SM_435704953434_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 14:43:31      -14.476437        2.7191
BFGS:    1 14:43:31      -14.646200        1.6590
BFGS:    2 14:43:31      -14.746408        0.3553
BFGS:    3 14:43:31      -14.751372        0.0097
BFGS:    4 14:43:31      -14.751375        0.0001
BFGS:    5 14:43:31      -14.751375        0.0000
Minimization converged after 5 steps.
Maximum force component: 7.675438695408383e-31 eV/Angstrom
Maximum stress component: 6.870344047509409e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C']
basis =  [[3.33333330e-01 6.66666670e-01 7.65295801e-42]
 [6.66666663e-01 3.33333337e-01 0.00000000e+00]]
cellpar =  Cell([[2.594606525133177, -2.4117305523485005e-17, 1.1059986598791585e-37], [-1.2973032625665886, 2.246995163590199, -1.1057665759048054e-37], [-2.551953668265623e-35, 1.4507265279011704e-35, 3.988499999999999]])
forces =  [[-7.67543870e-31  4.43141660e-31 -4.36193782e-68]
 [ 2.55847957e-31 -1.47713887e-31  1.45397927e-68]]
stress =  [-6.87034405e-10 -6.87034405e-10  5.10812315e-79  2.49893202e-45
 -4.39583796e-45 -1.93666198e-25]
energy per atom =  -7.37568769425582
===============================================
==== 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 14:43:32      -14.463049        2.7837
BFGS:    1 14:43:32      -14.640968        1.6986
BFGS:    2 14:43:32      -14.745191        0.3961
BFGS:    3 14:43:32      -14.751370        0.0112
BFGS:    4 14:43:32      -14.751375        0.0001
BFGS:    5 14:43:32      -14.751375        0.0000
BFGS:    6 14:43:32      -14.751375        0.0000
Minimization converged after 6 steps.
Maximum force component: 2.5554112124392134e-69 eV/Angstrom
Maximum stress component: 2.168332612160689e-15 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C']
basis =  [[3.33333330e-01 6.66666670e-01 3.06118321e-41]
 [6.66666663e-01 3.33333337e-01 1.00712937e-37]]
cellpar =  Cell([[2.594606525504847, 1.3406596718123732e-17, 1.841690440800488e-54], [-1.2973032627524235, 2.2469951639120733, -1.808726573553032e-44], [-4.608693757785039e-44, 1.744244799434594e-38, 3.3068999999999975]])
forces =  [[ 3.56137401e-113 -1.34786740e-107 -2.55541121e-069]
 [-3.56137401e-113  1.34786740e-107  2.55541121e-069]]
stress =  [-2.16833261e-15 -2.16833261e-15 -1.73626839e-91  1.14370041e-53
 -3.02191810e-59  9.67533228e-31]
energy per atom =  -7.375687694255818
===============================================
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