[CP2K:8355] method_type Kohn_sham & atomic calculations

hut... at chem.uzh.ch hut... at chem.uzh.ch
Tue Nov 8 08:56:12 CET 2016


Hi

in the atomic code we have (see manual)

KOHN-SHAM = RKS (Restricted Kohn-Sham electronic structure method)
            UKS (Unrestricted Kohn-Sham electronic structure method)

regards

Juerg Hutter
--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
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-----cp... at googlegroups.com wrote: -----To: cp2k <cp... at googlegroups.com>
From: SaeeD PourasaD 
Sent by: cp... at googlegroups.com
Date: 11/08/2016 08:25AM
Subject: [CP2K:8355] method_type Kohn_sham & atomic calculations

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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