[CP2K:6365] Calculating the charge difference should include the ghost atoms or not ?

SRKC Sharma Yamijala sharma... at gmail.com
Wed Apr 8 15:38:17 CEST 2015


Dear Sungen,

Based on my experience, for calculating the charge density difference maps,
there is no need to add BSSE corrections. This should be only required when
you calculate the energy differences. So, to my knowledge, there is no need
to perform any further calculations to get the charge density difference
maps (If you already got the charge density files of AB, A and B (.cube
files)). But, to take the difference, you may need to use the same grid in
all the calculations and also need to add the coordinates of B in A.cube
file and coordinates A in B.cube file (see the cube files once, you should
be able to understand the differences).

HTH,
Sharma.








********************************************************
*Chaitanya Sharma,*
*Prof. Pati'*s group,
Chemistry and Physics Materials unit,
JNCASR, BANGLORE,
Lab:: (080-2208) 2581, 2809
https://sites.google.com/site/sharmasrkcyamijala/
*********************************************************

On Wed, Apr 8, 2015 at 6:48 PM, <sungen... at gmail.com> wrote:

> Hello everyone ,
>
>      I am intending to calculate a charge difference in the adsorption. I
> have two parts A, B in my systems.
>
>      I could calculate the charge density of A  , B and AB
>
>      in princinple, I can calculate the charge difference with AB-A-B.
>
>      But I have a question which confused me a lot,  the first one is on
> the physical problem, and the 2nd and 3rd are about setting up CP2K.
>      1)  when I calculate the charge density of A, should I add B as ghost
> atoms or not ?
>
>      2) If it should include B as ghost , I should use BSSE section in DFT
> section  with  this settings  (is this right?). ?
> &FORCE_EVAL
>   METHOD QS
>   &BSSE
>    &FRAGMENT
>      LIST  ...(for A)
>    &END FRAGMENT
>    &FRAGMENT
>     LIST  ..(for B)
>    &END FRAGMENT
>    &CONFIGURATION
>      GLB_CONF 1 1
>      SUB_CONF 1 0
>     &END
>    &END BSSE
>
> and
> &FORCE_EVAL
>   METHOD QS
>   &BSSE
>    &FRAGMENT
>      LIST  ...(for A)
>    &END FRAGMENT
>    &FRAGMENT
>     LIST  ..(for B)
>    &END FRAGMENT
>    &CONFIGURATION
>      GLB_CONF 1 1
>      SUB_CONF 0 1
>     &END
>    &END BSSE
>
>      3) I am not quite understand the meaning of the GLB and SUB, what are
> they useful ?
>
>
> Thanks in advance !
>
>
>
>
>
>
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