[Pw_forum] CP scf and PW scf

[Paolo Giannozzi]

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: there are small but irreducible numerical differences 
due to slightly different treatments of pseudopotentials in the two
codes)

Paolo
> 
> 
> 
> 
> 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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-- 
Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222