[gpaw-users] 'TypeError' error in plane-wave mode calculation

[Alfredo Palace Carvalho]

OK, the calculation is running now. Thanks.

Yeah, the empty except was really dumb. I didn't think of removing it 
in order to get a meaningful error message. Sorry!
That was the laziest solution I could come up with in order to get a 
.gpw file even when the calculation fails because the maxiter iterations 
is reached.
Yes, I know there's that "observer" stuff I could use. Did I stressed 
the word "lazy" before? :)
Thanks for your help.

Now, for another issue (sorry, I don't stop!): shouldn't the plane-wave 
calculation take less memory than a finite-difference one? I know that 
for this particular calculation I'm using a much larger box than it 
would be needed for the small molecule in question. But I think that's 
beside the point (or maybe not!), the fact is that the exact same system 
(same box size and all) takes much more memory in PW (about 6x according 
to gpaw's estimates, I don't know how accurate they are, but even if 
inaccurate, there's no question it's a lot more).

Cheers,
Alfredo

On 2014-07-17 13:02, Marcin Dulak wrote:
> Hi,
>
>  On 07/17/2014 12:56 PM, Alfredo Palace Carvalho wrote:
>
>> Well, it doesn't even get to the point to start the SCF iteration
>> procedure. It blows just before that part begins.
>> I'm attaching the output.
>  the error should say that band-parallelization is not allowed with
> dav:
>  ValueError('Davidson eigensolver does not support band ...
>  or
>  RuntimeError('use fewer bands or more basis functions')
>
>  This error is discarded by the empty except (empty excepts are
> dangerous),
>  and you get only the error showing that writing of gpw fails.
>  Use: eigensolver='rmm-diis'.
>
>  Normally for a molecule you could use non-periodic calculation, but
> the structure looks shifted
>  (probably obtained from some periodic calculations).
>  If this is a molecule (non-periodic system) i would run it on 16
> cores like:
>  ...
>  system.calc = GPAW(mode=PW(450),
>  nbands = 64,
>  xc = 'PBE',
>  occupations = FermiDirac(0.0),
>  txt = name + '.out',
>  eigensolver='rmm-diis')
>  ...
>
>  450 eV may be insufficient for Nitrogen.
>
>  Best regards,
>
>  Marcin
>