The ABINIT Users Mailing List ( CLOSED )

[Masayoshi Mikami <mmikami@rc.m-kagaku.co.jp>]

Dear "coldwind1978"

Please post your question to the forum ML for sharing information
more effectively...  Thanks to the attachment of your input,
I see your problem. This is just a typo:
        ndvik2 --> ndivk2
(as you see, the error message pointed out the problem correctly. ;-) )

Thanks to the Josef W. Zwanziger's perl script,
        http://www.abinit.org/wws/arc/forum/2005-03/msg00025.html
you can check whether you have such typos of the input variables
in your input files.
I just thought,  it would be very nice to place such perl script as 
"abchk"
in ~ABINIT/Utilities, and keep it updated for version-up ...
How do you think, Xavier ?

In passing, I should add a comment to my previous posts:
        http://www.abinit.org/wws/arc/forum/2005-05/msg00035.html
        http://www.abinit.org/wws/arc/forum/2005-05/msg00023.html
        
"http://www.abinit.org/about/?text=search"; is also helpful
to search pages inside the ABINIT web site.
Merci beaucoup, Yann Pouillon  and Jean-Michel Beuken (the WEB creator) 
!

Have a nice weekend,
Masayoshi

On 2005/05/13, at 16:37, coldwind1978@yahoo.com.cn wrote:

> Dear  mmikami:
> errot still exists:
>   When kptopt is negative, ndivk must be initialized
>   in the input file, which is not the case.
>   Action : initialize ndivk in your input file, or change kptopt.
> i should how to initialized ndivk or change kptopt?
> there is my input file about band structure calculation.
>  ndtset 2
> #Dataset 1
> kptopt1 1
> ngkpt1 6 6 6
> prtden1  1
> toldfe1 1.0d-12
>
> #Dataset 2
> iscf2 -2
> getden2 -1
> kptopt2 -5
> nband2 40
> ndvik2   10 7 5 5 7
> kptbounds2 0.5 0.5 -0.5
>            0   0    0
>            0   0    0.5
>            0.25  0.25  0.25
>            0  0.5  0
>            1  1  1
>
> tolwfr2 1.0d-12
> enunit2 1
>
> acell 10.327 10.327 20.345
> angdeg 90 90 90
> brvltt -1
> spgroup 122
> ntypat 3
> natrd 3
> znucl 30 32 15
> natom 8
> typat 1 2 3
> xred  0.000000   0.000000   0.000000
>        0           0           0.5
>       0.258       0.25        0.125
> ixc 1
> ecut 50
> nstep 100
> diemac 12
> diemix 0.5