wavefunction format
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priya
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wavefunction format
Could somebody tell me the format in which the wavefunction is written out by VASP? The user guide is not clear enough.
Last edited by priya on Fri May 19, 2006 8:43 am, edited 1 time in total.
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admin
- Administrator
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wavefunction format
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
[align=center][/align]
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
[align=center][/align]
Last edited by admin on Tue May 23, 2006 2:27 pm, edited 1 time in total.