On Tue, 2014-11-11 at 14:26 -0500, Jia Chen wrote:
> I looked into this problem before. If memory serves me, the only
> difference between fully converged calculations with CP and PW is a
> shift of G=0 term in Ewald summation, which you can find at the
> beginning of output file.
correct (almost
Dear Xiaochuan,
I looked into this problem before. If memory serves me, the only difference
between fully converged calculations with CP and PW is a shift of G=0 term
in Ewald summation, which you can find at the beginning of output file.
Cheers
Jia Chen
On Tue, Nov 11, 2014 at 2:18 PM, xiaoch
Dear all,
Any one could please shortly summarize the difference between the scf
calculation in CP.x and in PW.x? It occurs to me that the total energy and
the absolute value of KS energy are different between them, and the energy
difference between KS orbitals are similar but still shows some devi
