> 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, >>>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
Yes is seems correct. Good luck with your calculations Andrei Postnikov
