[gpaw-users] B3LYP setup geration fails

[Marcin Dulak]

Hi,

for the elements you mention you can directly use the default setups 
available for download: 
https://wiki.fysik.dtu.dk/gpaw/install/installationguide.html#installation-of-setup-files
For any additional elements check if the "exact exchange information" is 
in the setup file:
zcat $GPAW_SETUP_PATH/O.PBE.gz | grep "<exact_exchange_"

Best regards,

Marcin

baldissin wrote:
> Dear all 
> I am a bit confused.
> I am doing some single point calculation on zeolites with Al
> substitution.
>
> can you tell me, please, if the following steps are ok?
> 1 generating setup files containing exx information in the working
> directory.
>         gpaw-setup --exact-exchange -f PBE Al Si O
> 2 running gpaw with the following lines at the begining to use the setup
> files: 
>         #!/usr/bin/python
>         from gpaw import setup_paths
>         setup_paths.insert(0, '.')
>         .....
>
> is it ok?
> should I install in some way the B3LYP functional?
>
> regards
> Gael
>
>
>
> On Mon, 2011-10-31 at 11:28 +0100, Jens Jørgen Mortensen wrote:
>   
>> On 28-10-2011 23:28, Gael Baldissin wrote: 
>>     
>>> Dear all
>>> I did not manage to generate the B3LYP setups.
>>> any help?
>>> thank you in advance 
>>>
>>>       
>> PBE0 and B3LYP calculations in GPAW are done with PBE PAW-setups, so
>> you don't need B3LYP setups.
>>
>> Jens Jørgen
>>
>>     
>>> Gael
>>>
>>>
>>>
>>>
>>>
>>> gael at u1:~/Zeolite$ gpaw-setup    --xcfunctional=B3LYP  Si O Al
>>>
>>> Scalar-relativistic atomic B3LYP calculation for Si (Silicon, Z=14)
>>> 450 radial gridpoints.
>>> Traceback (most recent call last):
>>>   File "/usr/bin/gpaw-setup", line 7, in <module>
>>>     main()
>>>   File "/usr/lib/python2.6/dist-packages/gpaw/atom/gpaw_setup.py",
>>> line 150, in main
>>>     **p)
>>>   File "/usr/lib/python2.6/dist-packages/gpaw/atom/generator.py",
>>> line 214, in run
>>>     AllElectron.run(self, use_restart_file)
>>>   File "/usr/lib/python2.6/dist-packages/gpaw/atom/all_electron.py",
>>> line 183, in run
>>>     self.xcfunc.xc.pass_stuff_1d(self)
>>> AttributeError: pass_stuff_1d
>>>
>>>       
>
>
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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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