Dear lammps users,
As I am a new to lammps, I am reading manual and searching the mailing list webpage wheneve I have questions now.
But, it’s not enough to solve my question. So, I ask you to find good solutions.
I want to calculate a metal structure, specially tungsten.
First, In VASP or SIESTA, there is a k-space command in inputfile. For example, VASP has a “KPOINTS” file and SIESTA has a k_grid_mesh command.
How do I set this kpoint in LAMMPS? I read “kspace_style command” but I am not sure it is same as VASP or SIESTA calculation.
Second, what kind of command do I use to get a band structure and density of state? Or do I need to use a tool in LAMMPS?
I guess lmp2traj is a tool but I am not sure about it.
Third, is there any proper value of etol and ftol for general case or metal case? I use 1.0e-4 for etol and 1.0e6 for ftol. But I don’t know these values are proper or not.
I really appreciate if you answer my questions.
Thank you.
Regards,
HeeSung Choi
Dear lammps users,
As I am a new to lammps, I am reading manual and searching the mailing list
webpage wheneve I have questions now.
But, it's not enough to solve my question. So, I ask you to find good
solutions.
I want to calculate a metal structure, specially tungsten.
First, In VASP or SIESTA, there is a k-space command in inputfile. For
example, VASP has a "KPOINTS" file and SIESTA has a k_grid_mesh command.
How do I set this kpoint in LAMMPS? I read "kspace_style command" but I am
not sure it is same as VASP or SIESTA calculation.
no, it is not. LAMMPS does not compute any electronic structure
but relies completely on classical pair or many-body potentials.
the kspace in LAMMPS corresponds to the calculation of long-range
electrostatic interactions, using ewald sum, or PPPM.
Second, what kind of command do I use to get a band structure and density of
state? Or do I need to use a tool in LAMMPS?
since you have no electrons, there are not k-points, no bands
and thus no bandstructure.
axel.