Dear all,
I am studying for graphene nanoribbon. How does the lattice
vectors of armchair graphene nanoribbon (aGNR ) is optimized (steps of
optimizaiton). The .fdf is herein.
# Created by GDIS version 0.90.0
#
SystemLabel C
NumberOfAtoms 54
NumberOfSpecies 2
%block ChemicalSpeciesLabel
1 6 C
2 1 H
%endblock ChemicalSpeciesLabel
%block kgrid_Monkhorst_Pack
1 0 0 0.0
0 1 0 0.0
0 0 14 0.0
%endblock kgrid_Monkhorst_Pack
LatticeConstant 1.0 Ang
%block LatticeVectors
29.878746 0.0 0.00
0.00000 20.0 0.00
0.00000 0.0 12.78
%endblock LatticeVectors
AtomicCoordinatesFormat NotScaledCartesianAng
%block AtomicCoordinatesAndAtomicSpecies
1.300000000 1.000000000 0.000000000 1
3.759582000 1.000000000 0.000000000 1
6.219164000 1.000000000 0.000000000 1
8.678746000 1.000000000 0.000000000 1
2.529791000 1.000000000 0.710000000 1
4.989373000 1.000000000 0.710000000 1
7.448955000 1.000000000 0.710000000 1
2.529791000 1.000000000 2.130000000 1
4.989373000 1.000000000 2.130000000 1
7.448955000 1.000000000 2.130000000 1
1.300000000 1.000000000 2.840000000 1
3.759582000 1.000000000 2.840000000 1
6.219164000 1.000000000 2.840000000 1
8.678746000 1.000000000 2.840000000 1
1.300000000 1.000000000 4.260000000 1
3.759582000 1.000000000 4.260000000 1
6.219164000 1.000000000 4.260000000 1
8.678746000 1.000000000 4.260000000 1
2.529791000 1.000000000 4.970000000 1
4.989373000 1.000000000 4.970000000 1
7.448955000 1.000000000 4.970000000 1
2.529791000 1.000000000 6.390000000 1
4.989373000 1.000000000 6.390000000 1
7.448955000 1.000000000 6.390000000 1
1.300000000 1.000000000 7.100000000 1
3.759582000 1.000000000 7.100000000 1
6.219164000 1.000000000 7.100000000 1
8.678746000 1.000000000 7.100000000 1
1.300000000 1.000000000 8.520000000 1
3.759582000 1.000000000 8.520000000 1
6.219164000 1.000000000 8.520000000 1
8.678746000 1.000000000 8.520000000 1
2.529791000 1.000000000 9.230000000 1
4.989373000 1.000000000 9.230000000 1
7.448955000 1.000000000 9.230000000 1
2.529791000 1.000000000 10.650000000 1
4.989373000 1.000000000 10.650000000 1
7.448955000 1.000000000 10.650000000 1
1.300000000 1.000000000 11.360000000 1
3.759582000 1.000000000 11.360000000 1
6.219164000 1.000000000 11.360000000 1
8.678746000 1.000000000 11.360000000 1
0.100000000 1.000000000 0.000000000 2
0.100000000 1.000000000 2.840000000 2
0.100000000 1.000000000 4.260000000 2
0.100000000 1.000000000 7.100000000 2
0.100000000 1.000000000 8.520000000 2
0.100000000 1.000000000 11.360000000 2
9.878746000 1.000000000 0.000000000 2
9.878746000 1.000000000 2.840000000 2
9.878746000 1.000000000 4.260000000 2
9.878746000 1.000000000 7.100000000 2
9.878746000 1.000000000 8.520000000 2
9.878746000 1.000000000 11.360000000 2
%endblock AtomicCoordinatesAndAtomicSpecies
XC.authors CA
XC.functional LDA
SolutionMethod diagon
MD.TypeOfRun CG
MD.MaxForceTol 0.01 eV/Ang
MD.NumCGsteps 0
MD.MaxCGDispl 0.1 Ang
MD.UseSaveXV true
MD.UseSaveCG true
DM.UseSaveDM true
MD.UseSaveCG true
UseSaveData true
