[CP2K:5627] Pseudopotentials and DFT functionals

mpol polynsk... at gmail.com
Thu Sep 4 11:49:30 CEST 2014


Thank you!

Kind regards,
MP

четверг, 4 сентября 2014 г., 13:44:27 UTC+4 пользователь jgh написал:
>
> Hi 
>
> 1) you can. However, I would only do it for "similar" functionals. 
>    The only problem you can run into, is a reduction of accuracy. 
>
> 2) Yes, the atomic code can be used to generate NLCC pseudopotentials. 
>    However, the PBE NLCC pseudopotentials are from the Goedecker 
>    group and have been optimised using another code and another 
>    protocol. Have a look into the papers from that group about 
>    details. 
>
> 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: cp... at googlegroups.com 
> From: mpol 
> Sent by: cp... at googlegroups.com 
> Date: 09/04/2014 08:17AM 
> Subject: [CP2K:5627] Pseudopotentials and DFT functionals 
>
> Dear CP2k developers and users, 
>
> 1. Can one use GTH-PBE pseudopotentials with other functionals, e.g. 
> meta-GGA or hybrid functionals? Can it cause a problem, and, if so, what 
> kind of problem may be caused? 
>
> 2. Can one use ATOMIC code to optimize NLCC pseudopotentials? As I've 
> noticed, NLCC pseudopotentials are optimized for PBE only. Can we use them 
> with other DFT functionals? 
>
> Best regards, 
> MP   
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