[CP2K-user] [CP2K:11843] Nearest neighbour error

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

Hi

in your input file:

EPS_DEFAULT 12

should be

EPS_DEFAULT 1.e-12

regards

Juerg
--------------------------------------------------------------
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: "cp2k" <cp... at googlegroups.com>
From: "bobs your uncle" 
Sent by: cp... at googlegroups.com
Date: 06/04/2019 03:42AM
Subject: [CP2K:11843] Nearest neighbour error

Hi folks,

Having issues with an error I can seem to resolve. I have adapted a restart file to run a new cell_opt job with a different basis-set/potential. As the subject indicates, I receive an error. I have tried numerous variations (changing basis, simplifying my level of theory etc) to no avail. Would anyone know why this is happening?

        *******************************************************************************
  *   ___                                                                       *
  *  /   \                                                                      *
  * [ABORT]                                                                     *
  *  \___/   No neighbor list set is associated. Did you specify *all* required *
  *    |                          basis-sets, eg. for ADMM?                     *
  *  O/|                                                                        *
  * /| |                                                                        *
  * / \                                           qs_neighbor_list_types.F:1033 *
  *******************************************************************************

Cheers,
Fergus


  
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[attachment "L-tartaric-lt-preopt.inp" removed by Jürg Hutter/at/UZH]
[attachment "L-tartaric-lt-preopt.out" removed by Jürg Hutter/at/UZH]