[Pw_forum] cp with metals

[Nicola Marzari]

Dear Nicholas, et al -

thanks for pointing out some of the inconsistencies in the
CG/CP parser - it's being updated, so hopefully with the
new release we'll be in good shape.

As always, do let us know of any problems you
might find.

Best,

			nicola


Paolo Umari wrote:

> Dear all,
> 
> these are some minor problems due to the double CG/CP
> nature of the parser:
> In any case they do not affect the results of calculations
> 
> 1- degauss is effectively used in CG+eDFT
>   the warning was intended only for CP runs
> 
> 2- this is because CP needs them and the parser is the same
>    However, emass_cutoff is required in CG for setting
>    the kinetic energy preconditioning
> 
> 3-Yes
> 
> 
> The parser will be updated with the new verison of the code,
> which  should be release during the following week.
> This version will contain a much faster CG algorithm for
> BO simulation with and without eDFT, which is
> already available in the CVS.
> 
> 
> Paolo
> 
---------------------------------------------------------------------
Prof Nicola Marzari   Department of Materials Science and Engineering
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