[Wien] band structure calculation

[Rocquefelte]

Dear colleague,

It seems that during the "simple-cubic" calculations you also have
executed "x irrep".
As a consequence, the related files have been generated. You have to
remove the file case.irrep.
In addition, you should also recalculate the partial charges for the new
set of k-points (x lapw2 -band -qtl).
Then, you can recalculate the band structure "x spaghetti" and I expect
that you will have no more error messages.

With my best regards,

Xavier

N.B.: For more details, see the user guide p.27 and p.113.




Lo_wan_2005XW a écrit:
> Dear all
>
> I am trying to plot the band-structure. When I use the klist of
> simple-cubic Template-file provided in the directory of SRC_templates,
> I can get the band-structure without any problem.
>
> But my structure is not simple cubic one, so I modify the
> case.klist_band. In my structure the M and A point is (1/2,1/2,0) and
> (1/2,1/2,1/2), respectively. So I use the following case.klist_band:
>
> ------------------------------------------------------
> M 10 10 0 20 2.0-0.5 1.5 Template for fcc structure
> 10 10 1 20 2.0
> 10 10 2 20 2.0
> ! 10 10 3 20 2.0
> 10 10 4 20 2.0
> 10 10 5 20 2.0
> 10 10 6 20 2.0
> 10 10 7 20 2.0
> 10 10 8 20 2.0
> 10 10 9 20 2.0
> A&n! bsp; 10 10 10 20 2.0
> 9 9 9 20 2.0
> 8 8 8 20 2.0
> 7 7 7 20 2.0
> 6 6 6 20 2.0
> 5 5 5 20 2.0
> 4 4 4 20 2.0
> 3&! nbsp; 3 3 20 2.0
> 2 2 2 20 2.0
> 1 1 1 20 2.0
> GAMMA 0 0 0 20 2.0
> END
> ------------------------------------------------------
>
> I perform "x lapw1 -p -band", it finish smoothly. Then I perform "x
> spaghetti -p"., following is the output in the computer-screen.
>
> number of k-points read in case.vector= 21
> k-point nr 1 not treated with irrep
> k-point nr&nb! sp; 31 not treated with irrep
> k-point nr&nb sp; 32 not treated with irrep
> k-point nr 33 not treated with irrep
> k-point nr 34 not treated with irrep
> k-point nr 35 not treated with irrep
> k-point nr 36 not treated with irrep
> k-point nr 37 not treated with irrep
> k-point nr 38 not treated with irrep
> k-point nr 39 not treated with irrep
> k-point nr 40 not treated with irrep
> ! k-point nr 41 not treated with irrep
> no of egval 2
> 0.052u 0.032s 0:00.08 100.0% 0+0k 0+0io 0pf+0w
> ---------------
> it seems also finish successfully. But when I try to see the
> band-structure plot using w2web, I find nothing!
>
> So I do not know what is wrong in my calculation!
>
> Thanks
>
> XW
>
> ------------------------------------------------------------------------
> 使用新一代 Windows Live Messenger 轻松交流和共享！ 立刻下载！
> <http://im.live.cn/>
> ------------------------------------------------------------------------
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>   

-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20081015/418e3dbc/attachment.html