Dear Andrei Postnikov,
thank you so much for your replying and comments.
I agree with your comment that SIESTA does not care the symmetry of the
system and one has to define oneself the positions of atoms in the
system, which would be the most heavy work to perform the task. Actually
I do
Dear users,
I want to create the triclinic lattice (a=8.194 b=12.897 c=14.190 Ang,
alpha=92.98 beta=115.82 gamma=91.15 degree) and tried as follows.
LatticeConstant 1 Ang
%block LatticeParameters
8.194 12.897 14.190 92.98 115.82 91.15
%endblock LatticeParameters
I am not sure whether it
However, I am not yet familiar well with the way to define the crystal
lattice in SIESTA fdf file, and so I am not sure the below definition of
triclinic crystal lattice is correct.
With best regards,
Chol-Jun Yu
I want to create the triclinic lattice (a=8.194 b=12.897 c=14.190 Ang,
hello,all siesta users:
I am a new user of siesta ,so I came across many difficulties
when I used the siesta ,now I have a plan to compute the band structure of
graphene ,but I don't know how to set the high symmetry K points of BZ,for
example
%block BandLines
1 0.000 0.000 0.000
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