Hi all,
I have a doubt here. Suppose I set the following subroutine constr.f :
c Write here your problem-specific code.
ntcon=3
a01=sqrt(cell(1,1)**2 + cell(2,1)**2)
a02=sqrt(cell(1,2)**2 + cell(2,2)**2)
a0avg=(a01+a02)/2.d0
cell(1,1)= a0avg*0.866025404d0
cell(1,2)= cell(1,1)
cell(2,1)= 0.5d0*a0avg
cell(2,2)= -cell(2,1)
cell(3,3)= 14.742/0.529177
cell(3,1)= 0.0
cell(3,2)= 0.0
cell(1,3)= 0.0
cell(2,3)= 0.0
xa(3,:)= 0.0
For a graphene sheet, this would maintan the in-plane vectors at 60
degrees, with equal modulus, and the interplane distance fixed at 14.742
angstroms, as well as the z-coordinates of the C atoms fixed to zero. q
How much should ntcon be?
--
Dr. Marcos Verissimo Alves
Post-Doctoral Fellow
Condensed Matter and Statistical Physics Sector
International Centre for Theoretical Physics
Trieste, Italy
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