<div dir="ltr">Dear Prof.Hutter , <div><br></div><div>Thanks for your reply .</div><div>Actually I checked Manual before asking this question .</div><div>In the manual ( https://manual.cp2k.org/trunk/CP2K_INPUT/ATOM/METHOD.html ) there are different methods and default value is KOHN-SHAM .</div><div>Please let me know If I am wrong .</div><div><br></div><div>regards,</div><div>Saeed.</div><div><br></div><div><br>On Tuesday, November 8, 2016 at 4:56:16 PM UTC+9, jgh wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi
<br>
<br>in the atomic code we have (see manual)
<br>
<br>KOHN-SHAM = RKS (Restricted Kohn-Sham electronic structure method)
<br> UKS (Unrestricted Kohn-Sham electronic structure method)
<br>
<br>regards
<br>
<br>Juerg Hutter
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<br>Juerg Hutter <wbr> Phone : ++41 44 635 4491
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<br>From: SaeeD PourasaD
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<br>Date: 11/08/2016 08:25AM
<br>Subject: [CP2K:8355] method_type Kohn_sham & atomic calculations
<br>
<br>Dear CP2K users ,
<br>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 :
<br>&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
<br>This is a part of CP2K output :
<br>
<br> 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}
<br>I use Kohn-Sham method but code use restricted kohn-sham ! Is Something wrong about that ?
<br>Regards,Saeed .
<br>
<br>
<br>
<br>
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