method_type Kohn_sham & atomic calculations
SaeeD PourasaD
saeedp... at gmail.com
Tue Nov 8 07:25:12 UTC 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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