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

[Glen Jenness]

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://listserv.fysik.dtu.dk/pipermail/gpaw-users/attachments/20131120/249d6206/attachment.html>