[Wien] Problem in calculating effective mass along High symmetry direction

[Gavin Abo]

You can likely check whether your structure is symmorphic or 
non-symmporhic with the terminal command:

grep PGBSYM *

Note: This file grep requires that 'x symmetry' was ran first during 
initialization to create the case.outputs file.

If symmporhic, as the message "not treated with irrep" says, you need to 
run:

x irrep

before running 'x spaghetti'.

If non-symmorphic, the Wien2k userguide says "This option will NOT work 
on the surface of the BZ for non-symmorphic spacegroups, because the 
corresponding group-theory has not been implemented." So you can try 
running 'x irrep', but if there are k-vectors on the surface, then you 
can ignore the message or try the trick of running 'x irrep' after 
slightly shifting the k-vectors away from the surface as Prof. Blaha 
described at the link:

http://zeus.theochem.tuwien.ac.at/pipermail/wien/2005-March/004823.html

On 4/8/2013 1:09 AM, Masood Yousaf wrote:
> Respected Gavin Abo and wien Community
>
> I still get the sam result even after doing calculations with down 
> state. Kindly have a look at the *x spaghetti  (attached below). 
> *Thank you once again
>
> Commandline: *x spaghetti *
> Program input is: *""*
>
>   number of k-points read in case.vector=         111
>   k-point nr            1  not treated with irrep
>   k-point nr           81  not treated with irrep
>   k-point nr           82  not treated with irrep
>   k-point nr           83  not treated with irrep
>   k-point nr           84  not treated with irrep
>   k-point nr           85  not treated with irrep
>   k-point nr           86  not treated with irrep
>   k-point nr           87  not treated with irrep
>   k-point nr           88  not treated with irrep
>   k-point nr           89  not treated with irrep
>   k-point nr           90  not treated with irrep
>   k-point nr           91  not treated with irrep
>   k-point nr           92  not treated with irrep
>   k-point nr           93  not treated with irrep
>   k-point nr           94  not treated with irrep
>   k-point nr           95  not treated with irrep
>   k-point nr           96  not treated with irrep
>   k-point nr           97  not treated with irrep
>   k-point nr           98  not treated with irrep
>   k-point nr           99  not treated with irrep
>   k-point nr          100  not treated with irrep
>   k-point nr          101  not treated with irrep
>   here          80 C4v
> SPAGH END
> 0.258u 0.218s 0:00.48 95.8%	0+0k 0+7912io 0pf+0w
>
> Best wishes
> Masood
>
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