[CP2K-user] [CP2K:13641] "Automatic basis set generation not activated" Error

hut... at chem.uzh.ch hut... at chem.uzh.ch
Mon Jul 20 11:39:05 UTC 2020


Please correct your input:



Juerg Hutter
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: "Mohammad Shakiba" 
Sent by: cp... at googlegroups.com
Date: 07/18/2020 07:41PM
Subject: [CP2K:13641] "Automatic basis set generation not activated" Error

Hello everyone,

I tried to use ADMM method for hybrid functional but I face this error. I actually modified an input from /tests/regtest-admm-1 but it does not work for my structure which contains Cu, In, and Se. I really do not know why this happens. Can someone please help me to fix this issue? Thank you so much. I have attached my input below.

 *** WARNING in qs_environment.F:665 :: Automatic Generation of AUX_FIT *** *** basis. This is experimental code.                                  ***

 *   _____                                                                                        *
 *  /          \                                                                                       *
 * [ABORT]                                                                                      *
 *  \_____/              Automatic basis set generation not activated   *
 *    |                                                                                                 *
 *  O/|                                                                                               *
 * /| |                                                                                                 *
 * / \                                                        auto_basis.F:374              *

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[attachment "test.inp" removed by Jürg Hutter/at/UZH]

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