Problem with Atomic Energies

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

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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