[CPMD-list] water structure

[Christian Krekeler]

Hi,
I'm testing calculations for dipole moments with the help of Wannier 
centers. The optained
dipole moment calculated so far is 1.88 D.
Now I have a question concerning the structure of water. I get 0.963 A 
and a angle of 105.75 degree. 
In literature I see 104.5 from CPMD calculations. Is the optained one 
105.75 too big?

I use FEMD with BLYP functional,  gc-cutoff of 1.0e-7 and a energy 
cutoff of 70 Ry.
Is it sufficient or do I should use another functional?

regards,
Christian