[Wien] band structure calculation

[Lo_wan_2005XW]

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            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    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           31  not treated with irrep
 k-point nr           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

_________________________________________________________________
谈话枯燥无味？让MSN魔法书来点缀您的MSN！
http://im.live.cn/emoticons/?ID=6
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20081015/3edfbb7b/attachment.html