[CP2K-user] [CP2K:14481] Regular grid of gaussians

[Paolo Pegolo]

Thanks a lot for your help and suggestions.

Regards, 
Paolo

Il giorno martedì 5 gennaio 2021 alle 17:02:04 UTC+1 jgh ha scritto:

> Hi
>
> you will need to define an AUX_BASIS also for the ghost element.
> Your on your own to find a reasonable basis that is compatible
> with your ghost basis. 
>
> Just a wild guess. If you are using a grid of basis functions, your
> basis will be very small (single Gaussian, maybe s and p types).
> In that case use the same basis for the AUX_BASIS.
>
> Other idea: try to use no ADMM basis on the grid.
> Method 1) try AUX_BASIS NONE
> Method 2) Use ADMM METHOD BLOCKED_PROJECTION
>
> I have never tried any of these, you need to experiment.
>
> 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: "Paolo Pegolo" 
> Sent by: c... at googlegroups.com
> Date: 01/05/2021 04:25PM
> Subject: Re: [CP2K:14481] Regular grid of gaussians
>
> Ok, thank you. I see that the required ELEMENT keyword changes only the 
> atomic label, in this case.
> If I want to use ADMM, will I have to use the same basis set also for the 
> AUX_BASIS part? Or is there a way to generate a consistent auxiliary basis?
>
> Regards, 
>
> Paolo
>
> Il giorno martedì 5 gennaio 2021 alle 10:44:22 UTC+1 jgh ha scritto:
> Hi 
>
> You can specify an element type using the keyword ELEMENT XX 
> in the KIND section. 
>
> 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: "Paolo Pegolo" 
> Sent by: c... at googlegroups.com 
> Date: 01/04/2021 02:43PM 
> Subject: Re: [CP2K:14469] Regular grid of gaussians 
>
> Thank you for your answer. 
>
> I wrote a file MY-BASIS with the new basis for the element AGHOST with a 
> basis set called my-basis-set. The beginning of such file reads 
> AGHOST my-basis-set 
>
> Then I added 
>
> BASIS_SET_FILE_NAME MY-BASIS 
>
> to the &DFT section of the input file, 
>
> &KIND AGHOST 
> BASIS_SET my-basis-set 
> GHOST 
> &END KIND 
>
> to the &SUBSYS section, and I put the coordinates of the AGHOST atoms I 
> need to the XYZ file I use to define the topology of the system. I get the 
> error 
>
> Element <AGHOST> provided for KIND <AGHOST> which cannot be mapped 
> with any standard element label. Please correct your input file! 
>
> Is there something wrong I am doing? 
>
> Regards, 
> Paolo 
>
> Il giorno lunedì 4 gennaio 2021 alle 10:11:52 UTC+1 jgh ha scritto: 
> Hi 
>
> You should be able to do such a calculation by defining a new 
> atom type, e.g. AGHOST 
>
> &KIND AGHOST 
> BASIS_SET "my-basis-set" 
> GHOST 
> &END KIND 
>
> Then add atoms of this type on a regular grid to the coordinate 
> definition. 
>
> For a test I would start with a small number of ghost atoms and check 
> the number of basis functions and the outcome of a geometry optimization 
> for a simple molecule. 
>
> 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: "Paolo Pegolo" 
> Sent by: c... at googlegroups.com 
> Date: 01/03/2021 02:50PM 
> Subject: [CP2K:14462] Regular grid of gaussians 
>
> Dear cp2k community, 
>
> In the literature (e.g., here and here) people refer to the possibility of 
> adding to the set of atomic centered gaussians a grid of gaussians 
> functions fixed in space, that helps describing the wavefunction of a 
> system with, e.g., loosely bound electrons. They use cp2k, but I have not 
> been able to find any information about it in the manual. 
>
> How can one do this? 
>
> Thank you, 
> Paolo 
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