[QE-developers] Bug in xc_rVV10.f90

[tran at theochem.tuwien.ac.at]

Hello,

In xc_rVV10.f90, the formula for dq0_dgradrho (line 621) contains an error.
Instead of
dq0_dgradrho(i_grid) = dq0_dq  / ( 2.0_dp*k*w0 ) * 4.0_dp*wg2 / (mod_grad**2)
this should be
dq0_dgradrho(i_grid) = dq0_dq  / ( 2.0_dp*k*w0 ) * 4.0_dp*wg2 / mod_grad

The authors of PBEsol+rVV10s
https://journals.aps.org/prb/abstract/10.1103/PhysRevB.98.214108
told me that they arrived at the same conclusion.

Best regards,

F. Tran (TU Wien)