[CP2K:5053] Re: restarting from an already optimized structure

SRKC Sharma Yamijala sharma... at gmail.com
Mon Mar 10 06:17:53 UTC 2014

On Sun, Mar 9, 2014 at 11:50 PM, Florian Schiffmann <flosch... at gmail.com
> wrote:

> s should half the cost of the grids.

Dear Dr. Florin,

Thank you very much for the suggestion.

I forgot to tell you that some of the conformers of my gold systems are 3D
(In these cases, the largest distance between any gold atom to 1st layer of
GQD is ~ 10 Ang). Also, I am working in some systems where there will be 3
layers of GQD. In these cases the distance between the 3D conformer edge
and bottom layer of tri-layer GQD in the z-direction will be around 17 Ang.
So,if it is possible to you, can you let me know what is the typical vacuum
I need to use in the Z-direction if I am interested to use MT Poisson
solver rather than wavelet one. Does 3 to 6 Ang will be too less or
sufficient for the solver to truncate the WFN at the boundary edges.

Also, for my clarification, in the second suggestion did you mean to use a
slab calculation (meaning instead of a GQD, I should use a Graphene sheet
of sufficiently long length (to say it as graphene) ? )

Thanking you for your kind help,
Chaitanya Sharma.

*Chaitanya Sharma,*
*Prof. Bala and Prof. Pati'*s groups,
Chemistry and Physics Materials unit,
Lab:: (080-2208) 2581, 2809
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