[gpaw-users] GLLBXC discontinuity

[Jun Yan]

Hi,  developers,

   when I am using GLLB xc-functional to calculate bandgap, I use :
response=calc.hamiltonian.xc.xcs['RESPONSE']
response.calculate_delta_xc()
then I get a waring :
Warning: Calculating KS-gap directly from the k-points, can be inaccurate.

What does this mean ? How to avoid that ?

btw, the discontinuity is not calculated and automatically written into 
.gpw file. This is quite inconvenient. Can anybody take a look at that 
and fix it ?

All the best,
Jun