[CP2K:8128] Pseudopotential format

hut... at chem.uzh.ch hut... at chem.uzh.ch
Wed Sep 7 11:52:55 CEST 2016


Hi

you cannot use the LANL pseudopotentials in CP2K. There is
only an option to use them in the atomic code to get reference
values.

regards

Juerg
--------------------------------------------------------------
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: Megha Anand 
Sent by: cp... at googlegroups.com
Date: 09/07/2016 12:30AM
Subject: Re: [CP2K:8128] Pseudopotential format

Dear Juerg,
Will you please elaborate a bit more. In particular, I have two questions:
(a) If I use LANL2DZ in GPW then, should I specify PSEUDO_TYPE ECP as per the link https://manual.cp2k.org/trunk/CP2K_INPUT/ATOM/POTENTIAL.html 
Do the LANL2DZ type QC basis sets have any connection with PP (like GTH pseudopotentials) that we use to make plane wave basis sets faster.
(b) If I doing GAPW computation and using LANL2DZ basis set, then do I need to also include the POTENTIAL in the input file. If yes, then instead of GTH PP should I use ECP PP?
What would be the best way in CP2K to draw parallel comparison with the QM computation using ECPs like LANL2DZ in Gaussian. I am a newbie to CP2K, and still trying to assimilate the concept of PP in CP2K. Any insights will be very helpful.
Thanks,Megha
Thanks,Megha Anand 

On Friday, January 21, 2011 at 7:58:07 AM UTC-5, jgh wrote:HiThis PP format used in quantum chemistry (often called ECP)
is a semi-local potential. CP2K does not support these form,
but only fully separable formats (called model potentials
in the QC community).regardsJuerg 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: cp2k <cp... at googlegroups.com>
From: Jose Javier Plata Ramos <jjsi... at gmail.com>
Sent by: cp... at googlegroups.com
Date: 01/21/2011 11:50AM
Subject: [CP2K:3064] Pseudopotential formatDear all,I'm trying to use LANL2DZ basis with cp2k. I have converted the basis
set from Turbomole format easyly (from EMSL). However I don't know how
to convert pseudopotential from Turbomole, Gaussian or other format to
CP2K format. I wonder if this is possible or I have to generate it
using the programs that are contained in the folder "*/cp2k/potentials/
* "Best regards,Jose-- 
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