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

[Marcin Dulak]

On 09/26/2013 07:53 AM, Jens Jørgen Mortensen wrote:
> 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.
it's this problem: https://trac.fysik.dtu.dk/projects/gpaw/ticket/233
Only few elements were missing EXX information in 0.8 setups.

Marcin
>
> 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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>
>
>
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-- 
***********************************
  
Marcin Dulak
Technical University of Denmark
Department of Physics
Building 307, Room 229
DK-2800 Kongens Lyngby
Denmark
Tel.: (+45) 4525 3157
Fax.: (+45) 4593 2399
email: Marcin.Dulak at fysik.dtu.dk

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