[Wien] band structure calculation

[Zhanyu Ning]

Dear all,
it seems sometimes when you execute " x lapw2 -band -qtl", it gives
error of fails( 'FERMI' - NUMBER OF K-POINTS .GT. NKPT = 52), but "x
lapw1 -band" works fine. Anything wrong?

Thanks!

Zhanyu
Rocquefelte wrote:
> 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
>>
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