[CP2K-user] [CP2K:14469] Regular grid of gaussians

[hut... at chem.uzh.ch]

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
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp... at googlegroups.com wrote: -----
To: "cp2k" <cp... at googlegroups.com>
From: "Paolo Pegolo" 
Sent by: cp... 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 
Institut für Chemie C                FAX   : ++41 44 635 6838 
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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