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_LJ_StuartTuteinHarrison_2000_CH__SM_069621990420_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 12:44:20 -14.869331 1.301488
BFGS: 1 12:44:21 -14.907601 0.737415
BFGS: 2 12:44:22 -14.924065 0.115828
BFGS: 3 12:44:22 -14.924491 0.115626
BFGS: 4 12:44:23 -14.924783 0.115777
BFGS: 5 12:44:24 -14.927296 0.191312
BFGS: 6 12:44:24 -14.931051 0.335426
BFGS: 7 12:44:25 -14.934945 0.423346
BFGS: 8 12:44:25 -14.938925 0.475972
BFGS: 9 12:44:26 -14.942817 0.491383
BFGS: 10 12:44:26 -14.946579 0.441928
BFGS: 11 12:44:27 -14.950522 0.233086
BFGS: 12 12:44:28 -14.952373 0.009563
BFGS: 13 12:44:28 -14.952380 0.000246
BFGS: 14 12:44:29 -14.952380 0.000006
BFGS: 15 12:44:30 -14.952380 0.000000
BFGS: 16 12:44:30 -14.952380 0.000000
Minimization converged after 16 steps.
Maximum force component: 9.53515513876277e-31 eV/Angstrom
Maximum stress component: 1.2616820946101586e-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([[2.4174490269843822, -3.8899677295437174e-18, -1.914557543977788e-36], [-1.2087245134921911, 2.0935722697224493, -4.248134119520907e-36], [-3.121398365023615e-35, -3.671187187651454e-35, 3.383316137282868]])
forces = [[-9.53515514e-31 5.50512439e-31 2.71501244e-35]
[ 9.53515514e-31 -5.50512439e-31 6.13622443e-67]]
stress = [ 1.26168209e-11 1.26168209e-11 3.25395171e-12 -2.71900464e-35
1.70501767e-46 -3.48354988e-28]
energy per atom = -7.476190131999724
===============================================
==== 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 12:44:48 -14.901629 1.245299
BFGS: 1 12:44:49 -14.936466 0.701028
BFGS: 2 12:44:50 -14.951053 0.087044
BFGS: 3 12:44:51 -14.951293 0.053896
BFGS: 4 12:44:52 -14.951338 0.052595
BFGS: 5 12:44:53 -14.952262 0.036710
BFGS: 6 12:44:54 -14.952371 0.014671
BFGS: 7 12:44:55 -14.952380 0.001622
BFGS: 8 12:44:56 -14.952380 0.000194
BFGS: 9 12:44:57 -14.952380 0.000007
BFGS: 10 12:44:58 -14.952380 0.000001
BFGS: 11 12:44:59 -14.952380 0.000000
BFGS: 12 12:45:00 -14.952380 0.000000
Minimization converged after 12 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 3.587494949097528e-11 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 5.04754293e-36]]
cellpar = Cell([[2.4174490269698747, 1.584058308258312e-17, -6.902597452225969e-36], [-1.2087245134849374, 2.0935722697098837, 6.033034403177665e-37], [-2.4134985733130268e-37, -4.5158449998076485e-36, 3.383316137124625]])
forces = [[0. 0. 0.]
[0. 0. 0.]]
stress = [-3.58749495e-11 -3.58749495e-11 -8.62749100e-12 5.09813369e-36
9.81136287e-37 1.56603915e-26]
energy per atom = -7.476190131999693
===============================================
Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0