Indeed, I wrote a similar code to produce the ORBITALS file. My main query was in the labelling of the orbitals contained within the h20_dos.PDOS file.
On Mon, Jan 26, 2009 at 9:49 AM, Nguyen Ngoc Ha <nguyenha...@yahoo.com> wrote: > > > Nguyen, Ngoc Ha > Hanoi National University of Education > Faculty of Chemistry > Department of Physical Chemistry > Tel: Office: 04/8330842 > Home: 04/7891674 > Mobile: 0989133436 > > --- On Mon, 1/26/09, Ian Shuttleworth <shuttleworth....@gmail.com> wrote: > > From: Ian Shuttleworth <shuttleworth....@gmail.com> > Subject: [SIESTA-L] PDOS > To: SIESTA-L@listserv.uam.es > Date: Monday, January 26, 2009, 12:59 PM > > If I assume the notation follows the conventional QM notation, then > the projected orbitals for the H atom are 1s and 1p - which is wrong! > > No, because the DZP basis set is used for your case. > > Note that, with regards to the PDOSXML utility I am also having the > same problem mentioned on this list (thread: "pdos 'array full' > problem", circa 11 Sept. 2006) where I get the error: > You can try to use a small code from Andrei Postnikov, it will help you > overcome this problem. > > http://www.mail-archive.com/siesta-l@listserv.uam.es/msg03334.html > > Nguyen, Ngoc Ha > Hanoi National University of Education > Faculty of Chemistry > Department of Physical Chemistry > Tel: Office: 04/8330842 > Home: 04/7891674 > Mobile: 0989133436 > > -- "Better to reign in hell than serve in heaven" (Milton)
