Dear all,
Does anyone has an experience compile the kpoints utility?
I tried 'make kpoints' under a previously built vasp.4.6, but it turned out the makekpoints.F is not there.
Also, I am puzzuled what's the difference between the kpoints under source/vasp.utility and the one in source/vasp.4.6. Could anyone give me a hint?
Thanks in advance for the help.
--yi-ren
kpoints utility
Moderators: Global Moderator, Moderator
-
phtobias
kpoints utility
Last edited by phtobias on Fri May 12, 2006 1:30 am, edited 1 time in total.
-
admin
- Administrator
- Posts: 2922
- Joined: Tue Aug 03, 2004 8:18 am
- License Nr.: 458
kpoints utility
the usage of the kpoints utility is obsolete for the current release of VASP.
-- if the tetrahedron method is chosen (ISMEAR), the IBZKPT file includes the connection list of the tetrahedra automatically. To continue with this mesh, simply copy IBZKPT to KPOINTS
-- to generate an appropriate k-mesh for band structure plot calculations (i.e. along the high-symmetry lines), the appropriate input format to generate these meshes can be chosen via the KPOINTS file itself (see e.g. excercise 2.3 fcc-Si band of the VASP workshop)
-- if the tetrahedron method is chosen (ISMEAR), the IBZKPT file includes the connection list of the tetrahedra automatically. To continue with this mesh, simply copy IBZKPT to KPOINTS
-- to generate an appropriate k-mesh for band structure plot calculations (i.e. along the high-symmetry lines), the appropriate input format to generate these meshes can be chosen via the KPOINTS file itself (see e.g. excercise 2.3 fcc-Si band of the VASP workshop)
Last edited by admin on Tue May 23, 2006 1:06 pm, edited 1 time in total.