[CP2K-user] [CP2K:14480] k sampling

[Elaheh Akhoundi]

Many thanks,
best wishes for 2021

On Tuesday, January 5, 2021 at 4:54:17 PM UTC+1 jgh wrote:

>
>
> > Thank you very much, It helped me clear up a lot of confusion.
> > One last question, so It would be pointless for me to go through the 
> source code and try to print raw Hamiltonians myself?
>
> Yes
>
> > Kind regards,
> > Elaheh
>
>
> On Tuesday, January 5, 2021 at 11:26:22 AM UTC+1 jgh wrote:
> Hi 
>
> HFX calculations use a special scheme for the Gamma point. The 
> integrals are summed up early and no operator matrices between 
> cells is constructed. 
> The k-point code (even if you only use the Gamma point) has no 
> HFX part. So you cannot get these matrices from CP2K, it is not 
> implemented. 
>
> regards 
>
> Juerg Hutter 
> -------------------------------------------------------------- 
> Juerg Hutter Phone : ++41 44 635 4491 <+41%2044%20635%2044%2091> 
> Institut für Chemie C FAX : ++41 44 635 6838 <+41%2044%20635%2068%2038> 
> Universität Zürich E-mail: h... at chem.uzh.ch 
> Winterthurerstrasse 190 
> CH-8057 Zürich, Switzerland 
> --------------------------------------------------------------- 
>
> -----c... at googlegroups.com wrote: ----- 
> To: "cp2k" <c... at googlegroups.com> 
> From: "Elaheh Akhoundi" 
> Sent by: c... at googlegroups.com 
> Date: 01/05/2021 11:17AM 
> Subject: Re: [CP2K:14478] k sampling 
>
> Thank you very much for your reply, 
> I am planning to do transport simulations using the KS Hamiltonian with 
> hybrid functionals. but the Hamiltonian that is printed (using 
> &AO_MATRICES%%KOHN_SHAM_MATRIX .TRUE.) doesn't have different blocks for 
> neighboring cells. It is probably attributed to the fact that K point keys 
> aren't used with hybrids, even though gamma point is considered in the 
> simulations. If I do hybrid simulations with k point scheme of "GAMMA" I 
> get an error. Is there any way to get the different blocks of Hamitonian 
> (corresponding to neighboring cells) similar to what I can get with PBEs? 
> Many thanks, 
> Elaheh 
>
> On Tuesday, January 5, 2021 at 10:46:46 AM UTC+1 jgh wrote: 
> Hi 
>
> hybrid functionals can only be used in periodic calculations using 
> the Gamma point only. In this case all operator matrices are 
> over periodic Gaussian functions. 
>
> regards 
>
> Juerg Hutter 
> -------------------------------------------------------------- 
> Juerg Hutter Phone : ++41 44 635 4491 <+41%2044%20635%2044%2091> 
> Institut für Chemie C FAX : ++41 44 635 6838 <+41%2044%20635%2068%2038> 
> Universität Zürich E-mail: h... at chem.uzh.ch 
> Winterthurerstrasse 190 
> CH-8057 Zürich, Switzerland 
> --------------------------------------------------------------- 
>
> -----c... at googlegroups.com wrote: ----- 
> To: "cp2k" <c... at googlegroups.com> 
> From: "Elaheh Akhoundi" 
> Sent by: c... at googlegroups.com 
> Date: 01/04/2021 02:03PM 
> Subject: [CP2K:14468] k sampling 
>
> Hi all, 
> I am trying to understand what it means that k sampling is not implemented 
> for hybrid functionals. Does it mean that the structure is still treated 
> periodically with gamma point or it means that it is assumed to be a closed 
> system without k points taking into the account. I am confused because when 
> I print out the Kohn Sham Hamiltonian, there is only one block and it seems 
> like there is no list of neighboring cells. 
> I would greatly appreciate your help. 
> Many thanks, 
> Elaheh 
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