[QE-users] GIPAW f-sum rule
laurenssiemons at hotmail.be
Thu Dec 6 10:25:33 CET 2018
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,
PhD, University of Antwerp
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