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[mikey_lee <mikey_lee@263.sina.com>]

Thank Fabien and Matthieu for your help. I modify the subroutines according 
to Fabien's advice and recompile all again. The trouble disappears and it 
looks like right.


----- Original Message -----
From:Fabien Bruneval <fabien.bruneval@polytechnique.fr>
To:verstraete@pcpm.ucl.ac.be
Subject:Re: [abinit-forum] RE: atom projected DOS at spin polarized
Date:Thu, 11 Dec 2003 20:54:59 +0800
> 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
> > >
> > >
> >
> > --
> > ===================================================================
> > ATTENTION!   PHONE NUMBER HAS CHANGED!!!    010 47 3359   !!!
> >
> > Matthieu Verstraete               mailto:verstraete@pcpm.ucl.ac.be
> > PCPM, Boltzmann, pl. Croix du Sud, 1            tel: 010/ 47 33 59
> > B-1348 Louvain-la-Neuve  Belgium                fax: 010/ 47 34 52
> 
> 
> 


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