Calculating the charge difference should include the ghost atoms or not ?

[sungen... at gmail.com]

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 some questions which confuse 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 used for  ?


Thanks in advance !

      


 
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