[gpaw-users] Error in response calculation

[Glenn Jones]

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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