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

[hut... at chem.uzh.ch]

Hi Ari

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

Juerg
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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
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-----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?


Hello,

  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 :),

       apsi

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  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
  
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