[CP2K-user] [CP2K:11654] Re: Range Separated hybrid XC

[Simone Piccinin]

Dear Zdenek,

thanks a lot for your reply!

Using your instructions for the case a=-b=0.25, however, it seems to me 
that I do not get the HSE parameters. From the examples for HSE in the 
regtests, SCALE_X in &PBE should be 0 and SCALE_X0 in &XWPBE should be 1.0, 
while with your instructions I get the opposite, 1 and 0. Should I simply 
swap the two definitions, so SCALE_X in &PBE equal to 0 and SCALE_X0 in 
&XWPBE equal to *1-a-b?*

Thanks again.
Simone

On Thursday, May 2, 2019 at 5:45:49 PM UTC+2, Zdenek Futera wrote:
>
> Dear Simone,
>
>  
>
> To get the general 1/r = (a+b erf(mu*r))/r + (1 - (a+b erf(mu*r)))/r 
> operator splitting you need to specify
>
>  
>
> &XC_FUNCTIONAL no_shortcut
>
> &PBE
>
>    PARAMETRIZATION orig
>
>    SCALE_C 1.0
>
>    SCALE_X *1-a-b*
>
> &END PBE
>
> &XWPBE
>
>    OMEGA *mu*
>
>    SCALE_X *b*
>
>    SCALE_X0 0.0
>
> &END XWPBE
>
> &END XC_FUNCTIONAL
>
> &HF
>
> &INTERACTION_POTENTIAL
>
>    POTENTIAL_TYPE mix_cl
>
>    OMEGA *mu*
>
>    SCALE_COULOMB *a*
>
>    SCALE_LONGRANGE *b*
>
> &END INTERACTION_POTENTIAL
>
> &END HF
>
>  
>
> Regards,
>
>  
>
> Zdenek
>
>  
>
>  
>
>  
>
> *From: *<c... at googlegroups.com <javascript:>> on behalf of Simone 
> Piccinin <pic... at gmail.com <javascript:>>
> *Reply-To: *<c... at googlegroups.com <javascript:>>
> *Date: *Thursday, 2 May 2019 at 16:35
> *To: *cp2k <c... at googlegroups.com <javascript:>>
> *Subject: *[CP2K:11654] Re: Range Separated hybrid XC
>
>  
>
> Dear All,
>
>  
>
> I’m interested in performing a calculation with range separated hybrid 
> functionals, where the 1/r operator is written in the general form 1/r = 
> {1-[a+b*erf(mu*r)]}/r + [a+b*erf(mu*r)]/r. 
>
> I had a look at the description of the keywords and I think one can do 
> this with the following setting: 
>
>  
>
> &INTERACTION_POTENTIAL
>
>  POTENTIAL_TYPE MIX_CL 
>
>  SCALE_COULOMB a
>
>  SCALE_LONGRANGE b
>
> &END
>
> FRACTION 1.0
>
>  
>
> One can recover the HSE functional with a=-b=0.25 and u=0.11, and indeed I 
> could reproduce the HSE total energy of the example 
> regtest-hybrid-3/CH3-hybrid-HSE06-lsd.inp replacing POTENTIAL_TYPE 
> SHORTRANGE with MIX_CL and using the above input parameters. 
>
>  
>
> I’m not sure, however, how to modify this section of the HSE potential for 
> the generic case:
>
>  
>
>       &XWPBE
>
>         SCALE_X -0.25
>
>         SCALE_X0 1.0
>
>       &END
>
>       &PBE
>
>         SCALE_X 0.0
>
>         SCALE_C 1.0
>
>       &END PBE
>
>       &END XC_FUNCTIONAL
>
>  
>
> How do I express SCALE_X, SCALE_X0 in &XWPBE and SCALE_X in &PBE in terms 
> of a and b?
>
>  
>
> Thanks!
>
> Simone Piccinin
>
> CNR-IOM, Trieste
>
>  
>
>
> On Wednesday, November 21, 2018 at 1:03:09 PM UTC+1, Andres Ortega wrote:
>
> Dear CP2K users, 
>
>  
>
> I was wondering if you could help me with a doubt? I am curious about 
> something to try on CP2K
>
>  
>
> Is it possible to use an RSH exchange-correlation functional in cp2k?
>
>  
>
> It will be equivalent to use an HSE06 functional with the difference now I 
> can use also LR for PBE?
>
> Will it follow for example the same shape as the ones introduced in NWChem?
>
>  
>
> Thank you for your time 
>
>  
>
> Andres O.
>
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