[CP2K:9901] Problem with Atomic Energies

hut... at chem.uzh.ch hut... at chem.uzh.ch
Wed Jan 24 09:46:12 UTC 2018


yes, you are right, the code stops because of the difference
in the total energy and the sum of atomic energies.
The cause of the error is that one term (Exc) has not been
implemented. Atomic energies only works for (some) classical force fields,
semi-empirical methods, and HF.


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: yufeng.ch... at gmail.com
Sent by: cp... at googlegroups.com
Date: 01/24/2018 05:58AM
Subject: [CP2K:9901] Problem with Atomic Energies


I am trying to calculate the atomic energies using the following properties keywords:


within the FORCE_EVAL section. In the output file, the energies were printed, but immediately after that it showed an error:

 *   ___                                                                       *
 *  /   \                                                                      *
 * [ABORT]                                                                     *
 *  \___/                             CPASSERT failed                          *
 *    |                                                                        *
 *  O/|                                                                        *
 * /| |                                                                        *
 * / \                                                 force_env_methods.F:387 *

I have tried two systems, an SCF calculation of bulk Si with 8 atoms and a geometry relaxation of H2O molecule, both of which were copied from the 2016 cp2k summer exercises, in multiple versions of CP2K, 2.6, 4.1 and 5.1, and on multiple machines, and the problem remained. 

In both systems, the atomic energies did not sum up to the total potential energies, for example, the following lines were printed right before the above error message:
 Potential energy (Atomic):                                    -15.7645860649792
 Potential energy (Total) :                                    -17.2639239214133
 Difference               :                                      1.4993378564341

I suspect that there was some cross checking within the program that found the discrepancies and stopped the program from proceeding. 

My question is, what should I do with CP2K to obtain these atomic energies? I am still quite new to CP2K and would really want to get this problem solved. 

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