[CP2K-user] [CP2K:11459] Pseudopotential calculation (&ATOM RUN_TYPE PSEUDOPOTENTIAL_OPTIMIZATION) for different elements using the same basis functions set.

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

Hi

I run all my pseudopotential optimizations with the default
Geometrical GTO basis sets. No need to adapt to different elements.

  &AE_BASIS
    BASIS_TYPE GEOMETRICAL_GTO
  &END AE_BASIS
  &PP_BASIS
    BASIS_TYPE GEOMETRICAL_GTO
  &END PP_BASIS

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: bogdan.y... at o2online.de
Sent by: cp... at googlegroups.com
Date: 03/21/2019 12:50PM
Subject: [CP2K:11459] Pseudopotential calculation (&ATOM RUN_TYPE PSEUDOPOTENTIAL_OPTIMIZATION) for different  elements using the same basis functions set.

Dear cp2k Gurus,

did somebody computed pseudopotentials, with &ATOM RUN_TYPE PSEUDOPOTENTIAL_OPTIMIZATION, using the same basis functions set for different elements (e.g. O and C)?
If yes, could You provide an example inputs?

Many thanks in advance.
Bogdan.


  
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