[QE-users] GIPAW f-sum rule

[Laurens Siemons]

Dear users,

I understand that the f-sum rule can be used in order to check the reliability of results obtained via gipaw.x. In most documents I find that "the f-sum rule should be matched as good as possible" , but this is rather vague to me. Can someone put a value on the error that is still acceptable?

As an example, here is the f-sum rule from a GIPAW calculations of a methyl group adsorbed on a TiO2-surface (76 atoms in total):

f-sum rule (should be  -569.3617):
          -571.1240          0.0002         -0.3758
             0.0001       -570.9898         -0.0002
            -0.3808         -0.0002       -570.0995

Is this good enough or should it be better?

Thanks in advance,
Laurens Siemons
PhD, University of Antwerp
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