[Pw_forum] CP scf and PW scf

[Jia Chen]

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, xiaochuan Ge <ustc.scgyer at gmail.com> wrote:

> 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 deviation(
> I have used the same etot_conv_thr for both calculation). If you could also
> suggest me any link or documentation where this issue is addressed, it
> would be great! Thank you very much in advance.
>
> ===================
> Dr. Xiaochuan Ge (Giovanni)
> Center for Functional Nanomaterials
> Brookhaven national laboratory
> ===================
>
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>



-- 
Jia Chen
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