The ABINIT Users Mailing List ( CLOSED )

[Fabien Bruneval <fabien.bruneval@polytechnique.fr>]

Hello again,
There is another problem concerning the printing out of spin-polarized 
projected DoS.
In subroutine Src_5common/tetrahedron.f, I suggest to move the statement on 
line 401 :
   deallocate (unitdos_arr)
outside the loop on ispool.
For instance, put it on line 410. That seems reasonable.

Fabien



verstraete@pcpm.ucl.ac.be wrote:

> Hello all,
>
> It looks like Fabien has identified the bug, but BEWARE! prtdos 3 has
> NEVER been tested for nsppol=2. For example, I think we need to add an
> extension to the file name for sppol 1,2, and so on. Please test it with
> Fabien's patch, but this is by no means final. When I have a minute, I'll
> look into it, in case it doesn't work yet.
>
> happy coding
>
> Matthieu
>
> On Thu, 11 Dec 2003, Fabien Bruneval wrote:
>
> > Dear Mikey,
> > Indeed I think there is a bug for nsppol =2 inside the subroutine 
> > Src_5common/partial_dos_fractions.f.
> > Line 282 statement :
> >   ioffkg = 0
> > should be moved inside the loop on isppol (e.g. line 285).
> > Is this confirmed by anyone else ?
> >
> > Fabien Bruneval
> >
> >
> > mikey_lee wrote:
> >
> > > The same problem appeared on linux.
> > > Is is a BUG?
> > > The input files are enclosed.
> > >
> > > ----- Original Message -----
> > > From:mikey_lee <mikey_lee@263.sina.com>
> > > To:forum@abinit.org
> > > Subject:[abinit-forum] atom projected DOS at spin polarized
> > > Date:Thu, 11 Dec 2003 11:24:22 +0800
> > > > Dear all:
> > > >
> > > > I try to compute the  the angular-momentum projected DOS for prtdos=3 
> > > > at spin polarized for nsppol=2 by abinis 4.2.3 on win2000. But abinis 
> > > > abort abnormally. Why?
> > > >
> > > > ===================================================================
> > > >
> > > >
> > >
> > > ===================================================================
> > >
> > >   
> > > ------------------------------------------------------------------------
> > >             Name: Ni.in
> > >    Ni.in    Type: application/x-msdownload
> > >         Encoding: base64
> >
> >
>
> --
> ===================================================================
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>
> Matthieu Verstraete               mailto:verstraete@pcpm.ucl.ac.be
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