[Wien] (no subject)

[yxl@email.jlu.edu.cn]

Dear Peter, 

>You need to run lapw1 up and dn, before you can calculate the qtls with lapw2.

   Thank you very much for your quick answer, but what you mean is my first step,
 x lapw1 -band -c -p -up ? Shouldn't i add the flag -band while running lapw1?




>You need to run lapw1 up and dn, before you can calculate the qtls with lapw2.

yxl at email.jlu.edu.cn schrieb:
> Dear users,
>     I want to calculate bandstructure with band character plotting with Version2007 wien2k, my steps are:
>   x lapw1 -band -c -p -up
>   x lapw2 -band -qtl -c -p -up
>  vi case.insp
>  x spaghetti -p -up
> the following error appears:
>   number of k-points read in case.vector=          53
>          ERROR reading QTLs:
>   band:         345  k-point:          54
>   execution continued ....
> SPAGH END
> 0.441u 0.287s 0:00.73 98.6%	0+0k 0+0io 0pf+0w
> 
> I also got the band structure, but without band character.
> I checked there are no old .irrep files.
> I wonder why.
> Any suggestions will be appreciated.