[CP2K-user] Constrained DFT (CDFT) Errors

[Brian Day]

Hi Nico,

I'm pleased to report that after switching to OT, the only warning that 
remains is  *** WARNING in pw/pw_pool_types.F:470 :: hit max_cache ***.

If you wouldn't mind answering one last question regarding the output, that 
would be appreciated. Specifically, what are the differences between 
"Overlap between states I and J", "Charge transfer energy (J-I)", and 
"Diabatic electronic coupling" as listed below. I'm am running these 
calculations to calculate electron transfer rates using Marcus Theory, so 
presumably I should use the electronic coupling value, but wanted to check. 

  ------------------------- CDFT coupling information 
--------------------------

  Information at step (fs):                                                 
0.00


  ############################################

  ###### CDFT states I =  1 and J =   2 ######

  ############################################

  Atomic group:                                                            
    1

  Strength of constraint I:                                      
-0.254713549611

  Strength of constraint J:                                      
-0.256763104414

  Final value of constraint I:                                  
119.000059959930

  Final value of constraint J:                                  
119.000008498861


  Overlap between states I and J:                                 
0.069002784505

  Charge transfer energy (J-I) (Hartree):                         
0.001330331665


  Diabatic electronic coupling (Lowdin, mHartree):               
19.740562532228

  
------------------------------------------------------------------------------

 NO FORCE_EVAL section calculated the dipole


 ENERGY| Total FORCE_EVAL ( MIXED ) energy (a.u.):          
-512.280992021731890


Thanks!

-Brian
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