Dear SIESTA list
I am using the SIESTA-LDAU-308 package.
I have been looking at the output (.OUT) files and I have noticed that
there seems to be an error in the "Basis input" section of the .OUT
file. This is the section generated by the prinput routine, designed
to give the bases in exactly the same format as would be required in
the input FDF file.
The expected format (defined in the PAO.Basis section of the manual) is:
>From js = 1 to nspecies
read: label(is), l_shells(is), { type(is) }, { ionic_charge(is) }
>From lsh=1 to l_shells(is)
read:
{ n }, l(lsh), nzls(lsh,is), { PolOrb(l+1) }, { NzetaPol(l+1) },
...
The above pseudocode is taken from the manual.
The .OUT file seems to contain only "From lsh=1 to l_shells(is)-1"
rather than the expected "From lsh=1 to l_shells(is)" in the
pseudo-code above.
The polarisation shells are included, however.
I have confirmed that the error is fatal as pasting the contents of
the .OUT file to an input FDF file produces an FDF that fails to
launch SIESTA correctly.
So:
(1) Has anyone else had this problem? Am I misunderstanding what
should be given by the prinput function?
(2) Am I correct in assuming that I should be able to paste the "Basis
input" section to an FDF file, and relaunch SIESTA?
With thanks
Ian Shuttleworth
