[gpaw-users] Error in calculating PAW correction to EXX

[Jens Jørgen Mortensen]

Den 25-09-2013 08:53, mohnish pandey skrev:
> Hi All,
>
> I am doing HSE calculations for IK3O. But when the code computes the 
> PAW correction its giving the following error. Any suggestions to 
> resolve the issue? Thanks in advance.

This is caused by the old setups that don't have all the necessary EXX 
information in them - use the new version 0.9 setups instead.

Jens Jørgen

>
> Traceback (most recent call last):
>   File "IK3O_HSE06.py", line 44, in <module>
>     hybrid_calc(gs_file, name)
>   File "IK3O_HSE06.py", line 37, in hybrid_calc
>     de_skn = vxc(calc, hyb_calc) - vxc(calc, 'PBE')
>   File "/home/camp/mohpa/Software/gpaw.10509/gpaw/xc/tools.py", line 
> 26, in vxc
>     paw.get_xc_difference(xc)
>   File "/home/camp/mohpa/Software/gpaw.10509/gpaw/aseinterface.py", 
> line 423, in get_xc_difference
>     return self.hamiltonian.get_xc_difference(xc, self.density) * Hartree
>   File "/home/camp/mohpa/Software/gpaw.10509/gpaw/hamiltonian.py", 
> line 405, in get_xc_difference
>     xc.calculate_exx()
>   File "/home/camp/mohpa/Software/gpaw.10509/gpaw/xc/hybridg.py", line 
> 340, in calculate_exx
>     self.calculate_exx_paw_correction()
>   File "/home/camp/mohpa/Software/gpaw.10509/gpaw/xc/hybridg.py", line 
> 613, in calculate_exx_paw_correction
>     self.evc -= np.dot(D_p, setup.X_p)
> TypeError: unsupported operand type(s) for *: 'float' and 'NoneType'
>
> -- 
> Regards,
> MOHNISH,
> -----------------------------------------------------------------
> Mohnish Pandey,
> PhD Student,
> Center for Atomic-scale Materials Design,
> Department of Physics,
> Technical University of Denmark
> -----------------------------------------------------------------
>
>
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