The ABINIT Users Mailing List ( CLOSED )

[mmikami@rc.m-kagaku.co.jp]

Hello,

It might be a good idea to try to search related posts
in the forum ML archive, before posting questions ...
  http://www.abinit.org/wws/arcsearch_form/forum/
By selecting all months in "Extend search field" and setting
relevant keywords (e.g. tetrahedron), you will find many posts
related to the "tetrahedron" method. Your will like to follow :
http://www.abinit.org/wws/arc/forum/2003-10/msg00019.html
(Of course, many sets of nkpt should be tested for convergence)

In passing, if your oxygen pseudopotentials are the same
-- usually only one kind of pseudopotential will be prepared
for one element --, you may want to modify some inputs:
ntypat 3
typat 1 2 3*3

and your "bat" file would be :
batio.in
batio.out
batioi
batioo
batiotmp
56ba.psp
22ti.psp
8o.psp

One more suggestion: "ecut 20" might be not sufficient,
although the parameter depends on pseudopotentials.
See also, http://www.abinit.org/ABINIT/Infos/FAQ.htm#PP_DB
in particular, ~ABINIT/Infos/Psp_infos/psp1.data :
Ti may need 3s, 3p for valence, so that higher ecut will be needed ...
(NB: Ba may need so-called "core-correction".)

Good continuation,
Masayoshi

On 2003.12.9, at 11:06 Asia/Tokyo, Acjldjk Lo wrote:

> Dear all
>
> I am the new comer, and try to test the ab-initio software.
> But I cannot get DOS-file, although I set prtdos=2.
>
> My input file is batio.bat:
>
> batio.in
> batio.out
> batioi
> batioo
> batiotmp
> 56ba.psp
> 22ti.psp
> 8o.psp
> 8o.psp
>
>
> And the batio.in is:
>
> acell 7.548510 7.548510 7.622480
> ntypat 4
> rprim 1 0 0
>      0 1 0
>      0 0 1
> znucl 56 22 8 8
> natom 5
> typat 1 2 3 4 4
> xred  0.0 0.0 0.0
>      0.5 0.5 0.5
>      0.5 0.5 0.0
>      0.5 0.0 0.5
>      0.0 0.5 0.5
> xc 1
> ecut 20
> nstep 20
> toldfe 1.0d-6
> diemac 9.0
> prtdos 2
> dosdeltae 0.001
> prtden 1
>
>
> After I type "abinis <batio.bat >log"
> I get following files:
>
> ../           22ti.psp     5dos.dat     batio.bat    batio.out    
> batioo_WFK
> .../          56ba.psp     8o.psp       batio.in     batioo_DEN   log
>
> No DOS-file. The prtdos=2 not work. Who can tell me why?
>
> Thank you
>
> Lo
>
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