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_GWZBL_Samolyuk_2016_SiC__SM_720598599889_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 17:58:22       -9.296353        22.992441
BFGS:    1 17:58:22      -10.148246         2.949299
BFGS:    2 17:58:22      -10.190496         2.793904
BFGS:    3 17:58:23      -10.420276         1.826530
BFGS:    4 17:58:23      -10.560391         0.997013
BFGS:    5 17:58:23      -10.623627         0.286072
BFGS:    6 17:58:23      -10.629929         0.029857
BFGS:    7 17:58:23      -10.630001         0.001043
BFGS:    8 17:58:23      -10.630001         0.000004
BFGS:    9 17:58:23      -10.630001         0.000000
Minimization converged after 9 steps.
Maximum force component: 1.0852240636564731e-30 eV/Angstrom
Maximum stress component: 4.5984865231064125e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C']
basis =  [[3.33333330e-01 6.66666670e-01 1.95915725e-39]
 [6.66666663e-01 3.33333337e-01 0.00000000e+00]]
cellpar =  Cell([[2.751369871352493, -2.940047709500576e-17, 1.3716103642177886e-37], [-1.3756849356762464, 2.3827562037983823, -1.372380191493059e-36], [-3.932795819100794e-36, 2.8773793769527044e-35, 3.988499999999999]])
forces =  [[ 1.08522406e-30 -6.26554405e-31  3.96939353e-67]
 [-5.42612032e-31  3.13277203e-31 -1.98469677e-67]]
stress =  [-4.59848652e-11 -4.59848652e-11 -4.87588744e-81  3.31743520e-46
 -4.53426315e-47 -2.55570393e-26]
energy per atom =  -5.3150005840887635
===============================================
==== 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 17:58:25       -9.180434        24.646778
BFGS:    1 17:58:25      -10.133412         2.999098
BFGS:    2 17:58:25      -10.173939         2.851911
BFGS:    3 17:58:25      -10.409186         1.878033
BFGS:    4 17:58:25      -10.554161         1.042813
BFGS:    5 17:58:25      -10.621718         0.326787
BFGS:    6 17:58:25      -10.629900         0.035255
BFGS:    7 17:58:25      -10.630001         0.001397
BFGS:    8 17:58:25      -10.630001         0.000006
BFGS:    9 17:58:25      -10.630001         0.000000
Minimization converged after 9 steps.
Maximum force component: 5.426120318161824e-31 eV/Angstrom
Maximum stress component: 1.178348776646759e-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 3.00877575e-36]]
cellpar =  Cell([[2.751369871291371, -2.4697611999068362e-17, 3.0414918774206743e-52], [-1.3756849356456855, 2.3827562037454486, -1.2379323580652366e-37], [5.432633324509257e-45, 1.877016036298153e-36, 3.3068999999999997]])
forces =  [[ 5.42612032e-031 -3.13277203e-031 -3.10816695e-067]
 [ 5.37353518e-112  1.85659718e-103  3.27092635e-067]]
stress =  [-1.17834878e-10 -1.17834878e-10 -7.59270682e-83  6.68837748e-47
  1.93581171e-55  2.24772870e-26]
energy per atom =  -5.315000584088765
===============================================
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