[CP2K:5633] Pseudopotentials and DFT functionals

hut... at chem.uzh.ch hut... at chem.uzh.ch
Fri Sep 5 17:11:23 CEST 2014


the most serious problem is when the spin-polarization changes 
significantly during a simulation, e.g. at a transition state.

1) No
2) Yes
3) Don't know what you mean
4) Yes


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: cp... at googlegroups.com
From: mpol 
Sent by: cp... at googlegroups.com
Date: 09/04/2014 04:14PM
Subject: Re: [CP2K:5633] Pseudopotentials and DFT functionals

Dear CP2k developers and users,

Apparently, the reason to introduce NLCC pseudopotentials is the associated error in modeling of spin-polarized states (http://dx.doi.org/10.1063/1.4793260). Indeed, in the case of isolated atoms the error may be very significant. Therefore the following questions/notes come to mind:

1. Is there any estimation of this NC-PP-related error in the case of molecular or periodic systems?

2. The error should be less pronounced when norm conserving pseudopotentials including semicore states are used, isn't it?

3. As I know, GGA functionals may be a bad choice for prediction of ionization potentials or electron affinities. It is therefore woult be interesting to estimate the error introduced by norm-conserving pseudopotentials plus the GGA-related error.

4. So this error introduced by NC-PPs persists in the calculations of energies of spin-polarized molecules or periodic structures with meta-GGA or hybrid functionals, isn't it?

With best regards,
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