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

sungen... at gmail.com sungen... at gmail.com
Thu Apr 9 03:31:04 CEST 2015


Sharma, 

     Thanks, that's helpful !


在 2015年4月8日星期三 UTC+8下午9:39:00,Sharma SRK Chaitanya Yamijala写道:
>
> 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, <sung... at gmail.com <javascript:>> 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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