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

[Jens Jørgen Mortensen]

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.

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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>
>
>
>
> -- 
> Dr. Glen Jenness
> Catalysis Center for Energy Innovation (CCEI)
> University of Delaware
>
>
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