[CP2K-user] [CP2K:20664] Re: Energies of the atoms of my system

[Jakob Brauer]

Dear all and dear author,

Did the Input suggetions with " FORCE_EVAL / PROPERTIES / ATOMIC ENERGY 
.TRUE." work for you? If so, would you mind sharing your input as an 
example?

I am also trying to run an AIMD simulation and would like to print the 
atomic forces and energies too. When I use the block:
&PROPERTIES
        &ATOMIC
        ENERGY TRUE
        &END ATOMIC
&END PROPERTIES

the calculation the SCF converges fine and the atomic forces are printed 
for the first timestep but then the job crashes with the error:
 *******************************************************************************
 *     ___                                                                 
                                                           *
 *  /         \                                                             
                                                           *
 * [ABORT]                                                                 
                                                     *
 *  \___/                             CPASSERT failed                       
                                        *
 *    |                                                                     
                                                           *
 *  O/|                                                                     
                                                         *
 * /| |                                                                     
                                                           *
 * / \                                                                     
            force_env_methods.F:430 *
 *******************************************************************************


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

            2 qs_mol_dyn_low
            1 CP2K

This behavior does not seem to be dependent on the basisset (I tested it 
for DZVP and TZVP MOLOPT) or on the CP2K version (I tested it with the 
2023.1, 2023.2 and 2024.1 versions).

I hope this is the right place for this question, otherwise I will open a 
new topic.
Thanks in advance!
Jakob

Nathalie Smith schrieb am Dienstag, 27. Februar 2024 um 13:34:39 UTC+1:

> Hi,
>
> Thank you so much for your answer and the explanation!
>
> Best wishes
> Nathalie Smith
> Jürg Hutter schrieb am Mittwoch, 21. Februar 2024 um 17:17:01 UTC+1:
>
>> Hi 
>>
>> atomic energies are not uniquely defined in QM calculations. They are not 
>> real observables and are usually not considered. 
>> However, there is a simple atomic energy decomposition available in CP2K 
>> that works for QM systems using Mulliken populations and some other 
>> CP2K specific assumptions for the energy decomposition. You can 
>> get it with 
>>
>> FORCE_EVAL / PROPERTIES / ATOMIC ENERGY .TRUE. 
>>
>> No warenty that the numbers are of any real use. 
>>
>> regards 
>> JH 
>>
>> ________________________________________ 
>> From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
>> Nathalie Smith <nathali... at gmail.com> 
>> Sent: Wednesday, February 21, 2024 4:46 PM 
>> To: cp2k 
>> Subject: [CP2K:19943] Re: Energies of the atoms of my system 
>>
>> Hi, thank you so much for your reply! 
>>
>> I tested to set the input section like this: 
>>
>> &MOTION 
>> &MD 
>> &PRINT 
>> &ENERGY 
>> FILENAME energy.dat 
>> &EACH 
>> MD 1 
>> &END EACH 
>> &END ENERGY 
>> &END PRINT 
>> [...] 
>> &END MD 
>> &END MOTION 
>>
>> The output I got was a regular .ener-file with the system energies, not 
>> the energies of each atom. If anyone has an idea how I can get the energies 
>> of each atom in my simulation - or if someone knows whether this option is 
>> simply not implemented in CP2K - I'd love you to let me know. 
>>
>> Best wishes 
>> Nathalie Smith 
>> Muhammad Saleh schrieb am Mittwoch, 21. Februar 2024 um 15:16:57 UTC+1: 
>> Hi.. 
>>
>> You may have to check section CP2K_INPUT / MOTION / MD / PRINT / ENERGY, 
>> on CP2K documentation, set FILENAME and EACH. Hope it will help 
>>
>> Best 
>> MuS 
>>
>> On Tuesday, February 20, 2024 at 2:26:59 PM UTC+1 Nathalie Smith wrote: 
>> Hello everyone, 
>>
>> I am trying to run a MD simulation and want to print the energies of each 
>> atom, similarly to the force output of MOTION/PRINT/FORCES. Could someone 
>> kindly tell me where to find such an option in CP2K? Thanks in advance! 
>>
>> Best wishes, 
>> Nathalie Smith 
>>
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>>
>>
>

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