[CP2K-user] [CP2K:11957] Including DFT D3 Dispersion corrections into CP2K Calculation (CPASSERT failed message)

hut... at chem.uzh.ch hut... at chem.uzh.ch
Thu Jul 11 07:38:56 CET 2019


Hi 

you have to specify a reference functional (or give the 
parameters explicitly).
Please also send complete input files for the next time.

regards

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: "Stephen Vicchio" 
Sent by: cp... at googlegroups.com
Date: 07/08/2019 10:15PM
Subject: [CP2K:11957] Including DFT D3 Dispersion corrections into CP2K Calculation (CPASSERT failed message)

All, 

My name is Stephen, and I'm just starting to use CP2K with my research. I am looking to compare a calculation I performed in VASP with CP2K.  

I am currently trying to incorporate D3 dispersion corrections into my calculations, but I am receiving the following error message: 


 *******************************************************************************
 *   ___                                                                       *
 *  /   \                                                                      *
 * [ABORT]                                                                     *
 *  \___/                             CPASSERT failed                          *
 *    |                                                                        *
 *  O/|                                                                        *
 * /| |                                                                        *
 * / \                                               qs_dispersion_utils.F:123 *
 *******************************************************************************


 ===== Routine Calling Stack =====

            2 qs_init_subsys
            1 CP2K

I'm not sure where the calculation is failing. The script before was working fine, but as soon as I added into the vdW_POTENTIAL section the input script started producing the error. I think the probably is related to that specific portion of my .inp file. I've attached both the .inp and the .out file for viewing. 

Thanks for all the help! 

With much appreciation, 

Stephen   
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[attachment "1ni1-bare.inp" removed by Jürg Hutter/at/UZH]
[attachment "1ni1-bare.out" removed by Jürg Hutter/at/UZH]


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