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wavefunction format
Posted: Fri May 19, 2006 8:43 am
by priya
Could somebody tell me the format in which the wavefunction is written out by VASP? The user guide is not clear enough.
wavefunction format
Posted: Tue May 23, 2006 2:27 pm
by admin
the file is written unformatted, sequentially. The data it contains are:
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
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