[CP2K-user] [CP2K:13004] unknown subsection

Ari Paavo Seitsonen ari.p.... at gmail.com
Sun Mar 22 20:00:35 UTC 2020


Dear Zineb,

  Which version of CP2K are you using? The elder versions had the
sub-section, the documentation of the newest version not, but there is a
note:
"*Requests a RESP fit of charges. When using a periodic Poisson solver and
a periodic cell, the periodic RESP routines are used. If the Hartree
potential matches with the one of an isolated system (i.e. isolated Poisson
solver and big, nonperiodic cells), the nonperiodic RESP routines are
automatically used."*

*    Greetings from Paris,*


*       apsi*

Le dim. 22 mars 2020 à 20:34, zineb kerrami <zz.k... at gmail.com> a écrit :

> hello cp2k community,
> i'm trying to run RESP fit, but I always found problem with the subsection
> NONPERIODIC_SYS
>
> unknown subsection NONPERIODIC_SYS of section RESP
>
> any comments?
>
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-- 
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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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