[CP2K:8355] method_type Kohn_sham & atomic calculations

SaeeD PourasaD saeedp... at gmail.com
Tue Nov 8 09:19:01 CET 2016


Dear Prof.Hutter , 

Thanks for your reply .
Actually I checked Manual before asking this question .
In the manual ( https://manual.cp2k.org/trunk/CP2K_INPUT/ATOM/METHOD.html ) 
there are different methods and default value is KOHN-SHAM .
Please let me know If I am wrong .

regards,
Saeed.


On Tuesday, November 8, 2016 at 4:56:16 PM UTC+9, jgh wrote:
>
> 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 
> <javascript:> 
> Winterthurerstrasse 190 
> CH-8057 Zürich, Switzerland 
> --------------------------------------------------------------- 
>
> -----cp... at googlegroups.com <javascript:> wrote: -----To: cp2k <
> cp... at googlegroups.com <javascript:>> 
> From: SaeeD PourasaD 
> Sent by: cp... at googlegroups.com <javascript:> 
> 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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