Dear Siesta Users
I want to study electronic properties of graphene in the presence of strain.
lattice constant in the absence of strain is 0.246 69 nm .the types of strain
distributions is asymmetrical (asymmetrical strain distribution parallel to
C-C
bonds).
the C-C bonds is in y-direction
the first, i changed the lattice constant(for example:0.2146nm , 0.2156) but i
can not show that the direction of strain(the direction of variation of unit
cell) is the parallel to C-C bonds.please guid me,
the fdf is :
SystemLabel graphene
NumberOfAtoms 2
NumberOfSpecies 1
%block ChemicalSpeciesLabel
1 6 C
%endblock ChemicalSpeciesLabel
%block PAO.Basis
C 2 -0.12072
n=2 0 1 E 128.52695 3.40412
3.91719
n=2 1 1 E 76.78391 3.23752
4.11407
%endblock PAO.Basis
%block kgrid_Monkhorst_Pack
10 0 0 0.5
0 10 0 0.5
0 0 1 0.5
%endblock kgrid_Monkhorst_Pack
MeshCutoff 210. Ry
LatticeConstant 2.146 Ang
%block LatticeVectors
0.5 0.866 0.00
-0.5 0.866 0.00
0.00 0.00 10.00
%endblock LatticeVectors
AtomicCoordinatesFormat ScaledByLatticeVectors
%block AtomicCoordinatesAndAtomicSpecies
0000000 0.577350 0.000000 1
0000000 1.154700 0.000000 1
%endblock AtomicCoordinatesAndAtomicSpecies
SpinPolarized false
xc.functional LDA
xc.authors CA
SolutionMethod diagon
MaxSCFIterations 200
DM.MixingWeight 0.20
DM.Tolerance 1.d-5
DM.NumberPulay 4
ElectronicTemperature 300 K
DM.UseSaveDM true
UseSaveData true
WriteMullikenPop 1
%block BandLines
1 1.000000 0.577350 0.0000 M
25 0.000000 0.000000 0.0000 \Gamma
20 0.666667 1.154700 0.0000 K
10 1.000000 0.577350 0.0000 M
%endblock BandLines
Thank you in advance.
Best Regards,
Reyhaneh
