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

[Ask Hjorth Larsen]

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>:
> 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
> AttributeError    lcaoksl, lcaobd = self.initksl, self.initksl.bd
>     lcaoksl, lcaobd = self.initksl, 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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