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

[mohnish pandey]

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.

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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