Wavefunction coefficient (Cn(k+G)) and reciprocal lattice vectors (G)

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sswt

Wavefunction coefficient (Cn(k+G)) and reciprocal lattice vectors (G)

#1 Post by sswt » Wed Jun 29, 2011 4:50 am

Dear VASP administrator and users,

1)
Could someone tell me how wavefunction coefficients Cn(k+G) are arranged in WAVECAR?

I would like to know the values of wavefunction coefficients (Cn(k+G)) in each reciprocal lattice vector (G), k-point (k) and band index (n).
And I know WAVECAR file includes wavefunction coefficients in each k-point.
However, I can not understand which wavefunction coefficients are the value in each reciprocal lattice vector (G) and band index (n).

---------------------------------------------------
rdumy, spins, tag
#(kpoints), #(bands), E_cutoff, lattice vectors
do (for all spins):
do (for all k-points):
#plane waves(kpoint), k-point coordinate, ((eigenvalues, fermi weigths) for all bands)
do (for all bands):
wavefunction coefficients (plane waves)
end do
end do
end do
---------------------------------------------------

2)
Could you tell me the way to get reciprocal lattice vectors (G) in each wavefunction coefficient (Cn(k+G))?

Sincerely
Last edited by sswt on Wed Jun 29, 2011 4:50 am, edited 1 time in total.

sswt

Wavefunction coefficient (Cn(k+G)) and reciprocal lattice vectors (G)

#2 Post by sswt » Tue Jul 05, 2011 3:57 am

I have already checked following threads, however, those threads could not give me the answer I wanted.

http://cms.mpi.univie.ac.at/vasp-forum/ ... php?4.8592

http://cms.mpi.univie.ac.at/vasp-forum/ ... php?4.6001

http://cms.mpi.univie.ac.at/vasp-forum/ ... php?4.2849

http://cms.mpi.univie.ac.at/vasp-forum/ ... php?4.1178

I would be very pleased if anyone tell me the answer.

sincerely yours
Last edited by sswt on Tue Jul 05, 2011 3:57 am, edited 1 time in total.

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