[CP2K-user] [CP2K:14462] Regular grid of gaussians

Paolo Pegolo paol... at gmail.com
Mon Jan 4 13:43:24 UTC 2021

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


to the &DFT section of the input file, 

BASIS_SET my-basis-set

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 

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?


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
> BASIS_SET "my-basis-set"
> 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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