[gpaw-users] Error in response calculation

[Falco Hüser]

Hi Glenn,

can you try using less CPUs? You are running on 16 cores, which is 
absolutely not necessary, and there are only 5 G vectors (plane waves). 
The code uses a mixed frequency/G vector parallelization, so maybe some 
cores just get an empty matrix, which cannot be diagonalized.
Anyway, your plane wave energy cutoff seems very low (12 eV), increase 
it for a larger number of plane waves.

Falco

On 08/26/2014 09:54 AM, Glenn Jones wrote:
>
> Hi,
>
> I am starting to use the response module in GPAW for calculating 
> absorption spectra of TM oxides.
>
> Non-spin polarised calculations worked fine, but I am now running into 
> some issues with spin polarised calculations, that aren’t so well 
> documented:
>
> I have pre optimised my bulk system which is read in from out.gpw 
> (which I am unable to send by email because it is too big).  However 
> on running the following script I get a ‘Singular matrix error’ – see 
> attached .txt file for the full output:
>
> from ase.io import read
>
> import numpy as np
>
> from gpaw import GPAW, FermiDirac, Mixer
>
> from ase import Atom, Atoms
>
> from ase.visualize import view
>
> from gpaw.mixer import Mixer
>
> from gpaw.response.df import DF
>
> from gpaw.mpi import world
>
> ABS = 1
>
> if ABS:
>
>     df = DF(calc='../out.gpw',
>
>             q=np.array([0.0, 0.0, 0.00001]),
>
>             w=np.linspace(0,10,200),
>
>             eta=0.05,
>
>             ecut=12,
>
>             optical_limit=True,
>
>             xc='ALDA_X'
>
>             #kcommsize=4
>
>             )
>
>     df.get_absorption_spectrum()
>
> ____________________________________________________________
>
> Any clues as to how to get around this would be appreciated,
>
>
> Thanks,
>
>
> Glenn
>
>
>
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