[gpaw-users] Custom-setup for Bi

[Ask Hjorth Larsen]

Hi Vitali

Probably the generator thinks the electron configuration is strange.
I don't know if the generation process is broken as such though.  You
could try commenting out the assertion to check whether things seem to
make sense otherwise.  However I also find it a bit strange that the
core includes d electrons while the valence states include the f
electrons which are presumably lower in energy.  Is it quite meant to
be like that?

Best regards
Ask

2014-07-09 22:10 GMT+02:00 Vitali Grozovski <vitali.groz at gmail.com>:
> Dear GPAW community,
> I was trying to make a custom setup for Bismuth with frozen core and PBE
> functional, but I got this error constantly, even updating setup files
> didn't help.
>
> -------------------------------------------------------------------------------
> gpaw-setup Bi -c [Xe]5d -f PBE
>
> Scalar-relativistic atomic PBE calculation for Bi (Bismuth, Z=83)
> Traceback (most recent call last):
>   File "/usr/bin/gpaw-setup", line 7, in <module>
>     main()
>   File "/usr/lib64/python2.7/site-packages/gpaw/atom/gpaw_setup.py", line
> 151, in main
>     **p)
>   File "/usr/lib64/python2.7/site-packages/gpaw/atom/generator.py", line 72,
> in run
>     assert n_j[j] == int(core[0])
> AssertionError
> -------------------------------------------------------------------------------------
>
> Can anybody, please, suggest a solution for that?
>
> With best wishes,
>
> Vitali Grozovski
> University of Bern
> Freiestrasse 3, 3012 Bern
> Switzerland
>
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