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
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phtobias
kpoints utility
Last edited by phtobias on Fri May 12, 2006 1:30 am, edited 1 time in total.
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admin
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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the usage of the kpoints utility is obsolete for the current release of VASP.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.