[CP2K:4212] Generating Pseudopotential

hut... at pci.uzh.ch hut... at pci.uzh.ch
Thu Nov 29 15:16:05 UTC 2012


you can find the code and information with examples in the 
SVN repository of CP2K (trunk/potentials).
Alternatively, you can try the atomic code that is part of the
main cp2k executable (see tests/ATOM/regtest*) and the manual
for examples.

The key to good pseudopotentials is experience and testing.

There is also online information and literature you can check.
(see quantum-espresso, abinit, FHI, etc)


Juerg Hutter 

Juerg Hutter                         Phone : ++41 44 635 4491
Physical Chemistry Institute   FAX   : ++41 44 635 6838
University of Zurich               E-mail:  hut... at pci.uzh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland

-----cp... at googlegroups.com wrote: -----
To: cp... at googlegroups.com
From: Phychembio 
Sent by: cp... at googlegroups.com
Date: 11/29/2012 07:48AM
Subject: [CP2K:4212] Generating Pseudopotential

I'd like to generate the GTH pseudopotential for Cs and I. I read from this group that I can generate the pp from cp2k. Is that part of cp2k called atom.x? but I can't seem to find it. Any pointers would be great.

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