[CP2K-user] [CP2K:13008] Non-self-consistent calculation in QuickStep?

hut... at chem.uzh.ch hut... at chem.uzh.ch
Tue Mar 24 08:02:25 UTC 2020

Hi Ari

I don't think there is an easy or obvious way to do this.

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: "Ari Paavo Seitsonen" 
Sent by: cp... at googlegroups.com
Date: 03/23/2020 01:04PM
Subject: [CP2K:13008] Non-self-consistent calculation in QuickStep?


  Is there a way to perform a non-self-consistent calculation? Namely, I would need some functionality ("STM") that is not implemented with the k points, and as a first (bad?) approximation I would like to evaluate the quantity using the wave functions at Gamma, but calculated with the Kohn-Sham potential obtained with the k points. I have seen that the calculation of band structures is possible, but whether a similar thing can be done at Gamma-only - for example setting the number of iterations to zero? (My system is metallic, if that makes a difference).

    Greetings from Paris (at lockdown but Sunny :),


  Ari Paavo Seitsonen / Ari.P.... at iki.fi / http://www.iki.fi/~apsi/
    Ecole Normale Supérieure (ENS), Département de Chimie, Paris
    Mobile (F) : +33 789 37 24 25    (CH) : +41 79 71 90 935
 You received this message because you are subscribed to the Google Groups "cp2k" group.
 To unsubscribe from this group and stop receiving emails from it, send an email to cp... at googlegroups.com.
 To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/CAH8yFibe2Y%2BCG_FZ5n8QCuYTyXWpP0_AGOwBg9pesk3L8xy-8w%40mail.gmail.com.

More information about the CP2K-user mailing list