[CP2K:9901] Problem with Atomic Energies

[yufeng.ch... at gmail.com]

Hi Juerg,

Thank you for the explanation. It is interesting that atomic energy 
decomposition can be performed for HF, but not DFT, since DFT is not much 
different, and the Exc integration w.r.t. individual atoms seems quite 
trivial. Just curious if you know of any plan to include the XC term in the 
future for these sorts of energy decomposition analyses? If not, since CP2K 
is open source, I wonder where to start in the source code if I were to 
implement this for my own use. 

Thanks so much.

On Wednesday, January 24, 2018 at 1:46:19 AM UTC-8, jgh wrote:
>
> Hi 
>
> 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. 
>
> 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 
> <javascript:> 
> Winterthurerstrasse 190 
> CH-8057 Zürich, Switzerland 
> --------------------------------------------------------------- 
>
> -----cp... at googlegroups.com <javascript:> wrote: ----- 
> To: cp2k <cp... at googlegroups.com <javascript:>> 
> From: yufeng... at gmail.com <javascript:> 
> Sent by: cp... at googlegroups.com <javascript:> 
> Date: 01/24/2018 05:58AM 
> Subject: [CP2K:9901] Problem with Atomic Energies 
>
> Hi, 
>
> I am trying to calculate the atomic energies using the following 
> properties keywords: 
>
>   &PROPERTIES 
>      &ATOMIC 
>      ENERGY 
>      &END ATOMIC 
>   &END PROPERTIES 
>
> 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. 
>
> Thanks.   
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