The ABINIT Users Mailing List ( CLOSED )

[verstraete@pcpm.ucl.ac.be]

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 
PCPM, Boltzmann, pl. Croix du Sud, 1            tel: 010/ 47 33 59
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