The ABINIT Users Mailing List ( CLOSED )

[Xavier Gonze <gonze@pcpm.ucl.ac.be>]

Dear Rick,

Rick Muller wrote:
> Thanks for all of the help people gave me with the calculation of the 
> plasma frequency.
>
> However, I'm still having a few problems with the screening calculation 
> I'm trying to do prior to doing a GW calculation. The case I used had 
> non-symmorphic symmetries, but I worked around this by simply setting 
> nsym to 1, which turned off symmetry (I'm doing a small case so this 
> isn't a hindrance).
>
> But now I'm getting the error:
>
>  setting up r- and G-rotation tables
>  r-rotation tables set up
>  **error surot 10: g-shell not closed:
>          312         482           1           2   0.00000000000000D+000
>    0.00000000000000D+000   6.00000000000000        0.00000000000000D+000
>    0.00000000000000D+000  -6.00000000000000
>
> Did some web searches in the forum archives but didn't find any 
> reference to this. Can someone tell me what the g-shell is, and how I 
> can make it closed?

You would better use the "ecutXXX" input variables in place of the "npwXXX"
input variables. Please see
http://www.abinit.org/ABINIT/Infos_v4.3/vargw.html#ecuteps
http://www.abinit.org/ABINIT/Infos_v4.3/vargw.html#ecutsigx
http://www.abinit.org/ABINIT/Infos_v4.3/vargw.html#ecutwfn
for which, at the end of the description, it is mentioned
 "This set of planewaves can also be determined by the other input variables npwXXX and nshXXX, but 
these are much less convenient to use for general systems, than the selection criterion based on the 
cut-off energy."

If you are not using "npwXXX", you should send us an example input file ...

Xavier