The ABINIT Users Mailing List ( CLOSED )

[verstraete@pcpm.ucl.ac.be]

The tetrahedron method (prtdos 2, 3) needs at least 2 kpoints.



On Wed, 8 Oct 2003, Amancherla, Sundar (CORP, GEITC) wrote:

> Dear ABINIT users
> 
> I am planning to calculate DOS of Al2O3 using this input file. There is
> no output file with _DOS. I would appreciate it very much if you could
> let me know how to correct this...
> 
> TIA
> 
> ===========================
> #Al2O3 - Alumina
> ecut    5.0
> prtden  1
> prtdos  2
> iscf    -3
> tolwfr  1.0e-14
> 
> # unit cell
> acell   8.9856470757 8.9856470757 24.549430318
> angdeg 90.0 90.0 120.0
> spgroup 167
> spgaxor 1
> chkprim 0
> brvlatt 2
> kptopt  1
> ngkpt   1 1 1
> natom   30
> 
> # Atom types
> ntypat  2
> znucl   13.0 8.0
> 
> # Define atoms
> natrd   2
> typat   1 2
> xred    0.          0.          0.3520
>         0.3063      0.          0.25
> 
> 
> # define SCF procediew
> nstep   30
> 
> --
>   Aman
>   MRL, *901-2491
> 

-- 
===================================================================
Matthieu Verstraete               mailto:verstraete@pcpm.ucl.ac.be 
PCPM, Boltzmann, pl. Croix du Sud, 1            tel: 010/ 47 86 81
B-1348 Louvain-la-Neuve  Belgium                fax: 010/ 47 34 52