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_AIREBO_Morse_OConnorAndzelmRobbins_2015_CH__SM_460187474631_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 17:58:24      -14.819135         1.272912
BFGS:    1 17:58:24      -14.855689         0.721479
BFGS:    2 17:58:24      -14.871372         0.094994
BFGS:    3 17:58:24      -14.871715         0.093068
BFGS:    4 17:58:24      -14.871882         0.093296
BFGS:    5 17:58:24      -14.874164         0.180138
BFGS:    6 17:58:24      -14.877309         0.312153
BFGS:    7 17:58:24      -14.880628         0.400555
BFGS:    8 17:58:24      -14.884054         0.463934
BFGS:    9 17:58:24      -14.887434         0.503368
BFGS:   10 17:58:25      -14.890663         0.507174
BFGS:   11 17:58:25      -14.894116         0.426266
BFGS:   12 17:58:25      -14.897972         0.206334
BFGS:   13 17:58:25      -14.899400         0.010903
BFGS:   14 17:58:25      -14.899406         0.000184
BFGS:   15 17:58:25      -14.899406         0.000008
BFGS:   16 17:58:25      -14.899406         0.000000
BFGS:   17 17:58:25      -14.899406         0.000000
Minimization converged after 17 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 7.533373255140927e-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 1.51526090e-36]]
cellpar =  Cell([[2.418455765782581, -2.1070282190158136e-17, -5.186569315790006e-36], [-1.2092278828912906, 2.094444131096664, -5.291667578849019e-37], [-7.651657442976255e-36, -3.1566044697376857e-35, 3.3184963393279534]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 7.53337326e-13  7.53337326e-13 -4.16097777e-13  1.84730712e-35
  1.18518461e-48 -3.09608483e-28]
energy per atom =  -7.449702847857165
===============================================
==== 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 17:58:27      -14.852117         1.216592
BFGS:    1 17:58:27      -14.885321         0.685075
BFGS:    2 17:58:27      -14.899201         0.081530
BFGS:    3 17:58:27      -14.899384         0.006311
BFGS:    4 17:58:27      -14.899386         0.006223
BFGS:    5 17:58:27      -14.899387         0.006049
BFGS:    6 17:58:27      -14.899390         0.007369
BFGS:    7 17:58:28      -14.899396         0.010973
BFGS:    8 17:58:28      -14.899402         0.010034
BFGS:    9 17:58:28      -14.899405         0.004473
BFGS:   10 17:58:28      -14.899406         0.000748
BFGS:   11 17:58:28      -14.899406         0.000032
BFGS:   12 17:58:28      -14.899406         0.000006
BFGS:   13 17:58:28      -14.899406         0.000000
BFGS:   14 17:58:28      -14.899406         0.000000
Minimization converged after 14 steps.
Maximum force component: 3.815650409504128e-30 eV/Angstrom
Maximum stress component: 5.19570466070991e-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 4.79714911e-38]]
cellpar =  Cell([[2.4184557659344987, -7.675615899796089e-18, -2.0691409388176832e-38], [-1.2092278829672494, 2.0944441312282276, -6.830217832058167e-38], [-2.258914035402353e-37, -5.688791282723529e-37, 3.3184963379851737]])
forces =  [[ 3.81565041e-30 -2.20296679e-30  5.00776990e-68]
 [-3.81565041e-30  2.20296679e-30 -5.00776990e-68]]
stress =  [ 5.19570466e-10  5.19570466e-10 -9.10128966e-11 -1.38548034e-35
 -7.99907446e-36 -2.40440195e-25]
energy per atom =  -7.449702847857203
===============================================
Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0