[gpaw-users] AttributeError: 'NoneType' object has no attribute 'bd'

[Marcin Dulak]

On 11/21/2013 07:44 AM, Jens Jørgen Mortensen wrote:
> Den 21-11-2013 06:10, Glen Jenness skrev:
>> Ask,
>> Setting nbands=<# of A.O.s> seems to have done the trick!  It's at 
>> least started in on the SCF.
>>
>> I went up to 15 cores, and had to play with the parallel options, but 
>> it's working.
>
> Anyway, I'd like to have your script so I can try to reproduce the 
> original error.
i remember cases where the new automatic algorithm for changing the 
number of bands
sets the number of bands to be larger than the number of available lcao 
orbitals -
that's probably the case here. An example below to be run on 4 cores:

from ase.lattice import bulk
from gpaw import GPAW, PW

b = bulk('Ca', 'fcc')
b.set_calculator(GPAW(mode=PW(), kpts=(4,4,4)))
b.get_potential_energy()

Best regards,

Marcin
>
> Jens Jørgen
>
>>
>> Glen
>>
>>
>> On Wed, Nov 20, 2013 at 9:12 PM, Ask Hjorth Larsen 
>> <asklarsen at gmail.com <mailto:asklarsen at gmail.com>> wrote:
>>
>>     Hello Glen
>>
>>     It could very well be that the band addition mechanism is involved in
>>     this.  But if it is, it would only be covering for some other error.
>>     In the previous LCAO calculation, how many bands did you have?
>>      Was it
>>     equal to the number of atomic orbitals (which can be a bit high but
>>     would not necessarily be a problem in itself) or did you set it
>>     separately?  If it was equal to the number of atomic orbitals,
>>     you may
>>     be able to force the number to be the same in the two
>>     calculations and
>>     avoid the error.  But I am not sure.  You may wish to send the input
>>     scripts and the output text files.
>>
>>     Best regards
>>     Ask
>>
>>     2013/11/20 Glen Jenness <glenjenness at gmail.com
>>     <mailto:glenjenness at gmail.com>>:
>>     > Dear users,
>>     >  I'm trying to figure out what the following arcane error means:
>>     >
>>     >  File
>>     >
>>     "/home/vlachos/glenjenness/programs/gpaw/build/lib.linux-x86_64-2.7/gpaw/wavefunctions/fdpw.py",
>>     > line 75, in initialize_wave_functions_from_basis_functions
>>     >     lcaoksl, lcaobd = self.initksl, self.initksl.bd
>>     <http://self.initksl.bd>
>>     > AttributeError    lcaoksl, lcaobd = self.initksl,
>>     self.initksl.bd <http://self.initksl.bd>
>>     >     lcaoksl, lcaobd = self.initksl, self.initksl.bd
>>     <http://self.initksl.bd>
>>     > AttributeError: AttributeError: 'NoneType' object has no
>>     attribute 'bd'
>>     > 'NoneType' object has no attribute 'bd'
>>     >
>>     > I am running a single hydrogen on a Al2O3 surface in PW mode.
>>      I have
>>     > successfully optimized this system with lcao mode, and would
>>     like to do a
>>     > single point in PW mode for a BE comparison.  I am trying this
>>     on 16 cores
>>     > (our nodes have 8 cores each, so two nodes total), and
>>     --dry-run=16 doesn't
>>     > show any errors.  However, when I go to run it, it spits out
>>     the above.
>>     >
>>     > I can get this message to vanish by varying the number of cores
>>     so that the
>>     > number of atomic orbitals are divisible by my number of cores.
>>      However,
>>     > this means using a sub-optimal set of cores based on our
>>     cluster setup (I'd
>>     > be wasting ~60% of my node resources).
>>     >
>>     > Now, whenever I do PW mode with dry-run, it will show that it
>>     adds on a
>>     > number of empty bands to fit with the number of cores.
>>      However, there is
>>     > now a mismatch between the A.O.'s and bands, and I believe this
>>     is what
>>     > causes the above error.
>>     >
>>     > So my questions are:
>>     >
>>     > 1)  Is my above statement correct, and if not, then what causes
>>     this error
>>     > to occur?
>>     > and
>>     > 2)  Is there a way around this?
>>     >
>>     > Thanks!
>>     > Glen
>>     >
>>     >
>>     > --
>>     > Dr. Glen Jenness
>>     > Catalysis Center for Energy Innovation (CCEI)
>>     > University of Delaware
>>     >
>>     > _______________________________________________
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>>     > gpaw-users at listserv.fysik.dtu.dk
>>     <mailto:gpaw-users at listserv.fysik.dtu.dk>
>>     > https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
>>
>>
>>
>>
>> -- 
>> Dr. Glen Jenness
>> Catalysis Center for Energy Innovation (CCEI)
>> University of Delaware
>>
>>
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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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