[gpaw-users] gpaw-users Digest, Vol 6, Issue 9

[Christian Glinsvad]

xiao.jianping at bccms.uni-bremen.de wrote:
> The examples in gpaw website have three steps. The second step is to 
> obtain the energy scale between full core hole and no core hole 
> approximation. If this step is necessary for XAS calculation? I
> skiped this step and set energy scale in plot.py directly, it should
> work also. But I obtained the following error :
> 
> " File
> "/home/jxiao/localsoftware/GPAW_install/lib/python/gpaw/xas.py", line
>  15, in __init__ assert wfs.gd.orthogonal AssertionError "
> 
> Any suggestion? What meaning of this error?

This means that the XAS code wasn't coded to handle non-orthogonal unit
cells. It doesn't necessarily mean that it wouldn't work (with some
minor modifications), just that it's untested and will probably be error
prone in its current state.

Regards
Christian Glinsvad