The ABINIT Users Mailing List ( CLOSED )

[Chol-Jun Yu <yucj@ghi.rwth-aachen.de>]

Dear Dr. A. Pierre-Matthieu,

now I realised that I should set the nband sufficiently large (more than 40) 
in order to obtain the large energy region. 

By the way, in the calculation of partial DOS, I found another problem ( 
maybe 
bug). When the partial DOS files of each atoms were going to store the disk 
after the calculation, memory allocation fails happend and so the files had 
no contents. If I changed the dosdeltae from 5.0d-5 to 1.0d-4, the fails 
didn't happen. However 5.0d-5 is a default value for tetrahedron method 
(prtdos =2 or 3). I think the default value is probably not proper. Is it 
right. I think it is necessay to check the default value of dosdeltae.

Thank you very much.

Yu.
On Friday, 2. February 2007 18:39, Anglade Pierre-Matthieu wrote:
> Hi,
> I think that the first things to check is if you have enough
> conduction bands in your calculations. Do you have this ?
>
> PMA
>
> On 2/1/07, Chol-Jun Yu <yucj@ghi.rwth-aachen.de> wrote:
> > Dear all,
> >
> > how can I set the boundary of energy in DOS calculation? For example, I
> > want to find the DOS in energy region (-20eV, 20eV), but abinit
> > calculated the DOS only in (-20eV, 4eV) automatically. How can I do it?
> >
> > Thank you.
> >
> > Yu Chol Jun
> > -------------------------------------------------------------------------
> >---- Computational Materials Engineering(CME)
> > Center for Computational Engineering Science(CCES)
> > Institute of Mineral Engineering(GHI), RWTH Aachen
> > Mauerstrasse 5, D-52064 Aachen, Germany
> > Tel: ++49 241 80 94969
> > Fax: ++49 241 80 92271
> > e-mail: yucj@ghi.rwth-aachen.de
> > -------------------------------------------------------------------------
> >----

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Computational Materials Engineering(CME)
Center for Computational Engineering Science(CCES)
Institute of Mineral Engineering(GHI), RWTH Aachen
Mauerstrasse 5, D-52064 Aachen, Germany
Tel: ++49 241 80 94969
Fax: ++49 241 80 92271
e-mail: yucj@ghi.rwth-aachen.de
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