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_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_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 16:59:00      -17.121979         8.334499
BFGS:    1 16:59:00      -17.543829         3.285461
BFGS:    2 16:59:00      -17.663103         0.673755
BFGS:    3 16:59:00      -17.644604         5.494350
BFGS:    4 16:59:00      -17.664006         0.190798
BFGS:    5 16:59:00      -17.664602         0.191146
BFGS:    6 16:59:00      -17.673520         1.134065
BFGS:    7 16:59:00      -17.681996         1.820716
BFGS:    8 16:59:00      -17.690211         2.288338
BFGS:    9 16:59:00      -17.697944         2.602587
BFGS:   10 16:59:00      -17.704818         2.776339
BFGS:   11 16:59:00      -17.710381         2.773996
BFGS:   12 16:59:00      -17.714237         2.433051
BFGS:   13 16:59:00      -17.716369         1.583916
BFGS:   14 16:59:00      -17.717883         0.264927
BFGS:   15 16:59:00      -17.718020         0.015363
BFGS:   16 16:59:00      -17.718022         0.001332
BFGS:   17 16:59:00      -17.718022         0.000007
BFGS:   18 16:59:00      -17.718022         0.000000
BFGS:   19 16:59:00      -17.718022         0.000000
Minimization converged after 19 steps.
Maximum force component: 7.429486026716906e-31 eV/Angstrom
Maximum stress component: 1.3274848709724969e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C']
basis =  [[3.33333330e-01 6.66666670e-01 3.45570850e-35]
 [6.66666663e-01 3.33333337e-01 0.00000000e+00]]
cellpar =  Cell([[2.5114646456413148, 1.3675516373755532e-17, -6.748076121691954e-35], [-1.2557323228206574, 2.1749921838318618, -1.2882935852491183e-34], [-1.5462964726458664e-34, -4.7169413847109565e-35, 3.2530201029712846]])
forces =  [[-7.42948603e-31  1.42980525e-31  9.27527443e-66]
 [ 7.22311141e-31 -1.07235394e-31 -1.13925337e-65]]
stress =  [-1.32748487e-11 -1.32748487e-11  2.43748082e-13 -1.92811848e-35
 -9.82235051e-36  1.59957417e-27]
energy per atom =  -8.756119541554982
===============================================
==== 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 16:59:01      -17.138299         8.345589
BFGS:    1 16:59:01      -17.615438         3.901404
BFGS:    2 16:59:02      -17.691991         6.095100
BFGS:    3 16:59:02      -17.674859         5.412721
BFGS:    4 16:59:02      -17.714718         2.111345
BFGS:    5 16:59:02      -17.712599         2.934596
BFGS:    6 16:59:02      -17.717488         0.075097
BFGS:    7 16:59:02      -17.717507         0.033393
BFGS:    8 16:59:02      -17.717580         0.176541
BFGS:    9 16:59:02      -17.717702         0.340851
BFGS:   10 16:59:02      -17.717877         0.401615
BFGS:   11 16:59:02      -17.717988         0.243018
BFGS:   12 16:59:02      -17.718020         0.056632
BFGS:   13 16:59:02      -17.718022         0.002114
BFGS:   14 16:59:02      -17.718022         0.000155
BFGS:   15 16:59:02      -17.718022         0.000010
BFGS:   16 16:59:02      -17.718022         0.000000
BFGS:   17 16:59:02      -17.718022         0.000000
Minimization converged after 17 steps.
Maximum force component: 1.6509968948262573e-31 eV/Angstrom
Maximum stress component: 5.6333420176767635e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C']
basis =  [[0.33333333 0.66666667 0.        ]
 [0.66666666 0.33333334 0.        ]]
cellpar =  Cell([[2.5114646456417375, 1.6036919246971694e-17, -9.51874449464061e-36], [-1.2557323228208688, 2.1749921838322277, -7.078740943907705e-36], [-2.773329065527049e-35, 5.292964055590751e-35, 3.2530201030288173]])
forces =  [[-1.65099689e-31 -1.05424155e-48  6.25747117e-67]
 [ 1.65099689e-31  1.05424155e-48 -6.25747117e-67]]
stress =  [ 5.63334202e-11  5.63334202e-11  4.89348051e-12 -1.02076861e-35
  1.96447010e-36 -1.73115702e-26]
energy per atom =  -8.75611954155503
===============================================
Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0