method_type Kohn_sham & atomic calculations

SaeeD PourasaD saeedp... at gmail.com
Tue Nov 8 08:25:12 CET 2016


Dear CP2K users , 

I am relatively new to CP2K .
I try to understand how to use the many features of this code by running 
tests directory .
One of the tests are like this : 

&GLOBAL
  PROJECT Ac
  PROGRAM_NAME ATOM
&END GLOBAL
&ATOM
#  ELEMENT Ac
  ATOMIC_NUMBER 89
  ELECTRON_CONFIGURATION [Rn] 6d1 7s2
  MAX_ANGULAR_MOMENTUM 3
  &METHOD
     METHOD_TYPE  KOHN-SHAM
     RELATIVISTIC DKH(3)
     &XC
       &XC_FUNCTIONAL PBE
       &END XC_FUNCTIONAL
     &END XC
  &END METHOD
  &AE_BASIS
     BASIS_TYPE GEOMETRICAL_GTO
     NUM_GTO   15 15 10 5
  &END AE_BASIS
&END ATOM

This is a part of CP2K output : 

 METHOD    | Restricted Kohn-Sham Calculation
 METHOD    | Relativistic Calculation using Douglas-Kroll 3rd order
 FUNCTIONAL| ROUTINE=NEW
 FUNCTIONAL| PBE:
 FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, 
n 18,
 FUNCTIONAL|  pp. 3865-3868, (1996){spin unpolarized}

I use Kohn-Sham method but code use restricted kohn-sham ! Is Something 
wrong about that ? 

Regards,
Saeed .



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