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

Ari Paavo Seitsonen ari.p.... at gmail.com
Mon Mar 23 12:04:04 UTC 2020


  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
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