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