[CP2K-user] [CP2K:17674] how to get atomic energy and pressure from FORCE_EVAL/PROPERTIES

[Jürg Hutter]

Hi

you apparently are doing a calculation using a hybrid functional and at the same time you
ask for a decomposition of the total energy in atomic contributions.
Unfortunately, this is not available and the code finds a discrepancy in energies at the end
of the calculation. This is a safety measure as not all combination of options can be checked
at the start of the calculation.

regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Thomas Kühne <tkuehne at gmail.com>
Sent: Wednesday, September 14, 2022 9:28 AM
To: cp2k at googlegroups.com
Subject: Re: [CP2K:17672] how to get atomic energy and pressure from FORCE_EVAL/PROPERTIES

This message is thrown, when the difference (97.898 in your case) is larger than 1.0E-6 * | E_tot |.
Without the full output I find it hard to say more …

Best,
Thomas Kühne

Am 15.08.2022 um 05:51 schrieb drac hahah <barista1995li at gmail.com<mailto:barista1995li at gmail.com>>:

I'm trying to get atomic energy and pressure in a energy_force type calculation with PBE0 functionals. the scf iteration is perfectly done, but the 'CPASSERT failed' occur before the output of atomic energy. Does anybody have experience with it?  Please give me some advice. Thanks!

 SUM OF ATOMIC FORCES 0.00005771 -0.00000464 -0.00001195 0.00005911
Potential energy (Atomic): -1178.5987768198552
Potential energy (Total) : -1276.4967518528154
Difference : 97.8979750329602
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ CPASSERT failed *
* | *
* O/| *
* /| | *
* / \ force_env_methods.F:423 *
*******************************************************************************
===== Routine Calling Stack =====
1 CP2K



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==============================
Thomas D. Kühne
Dynamics of Condensed Matter
Chair of Theoretical Chemistry
University of Paderborn
Warburger Str. 100
D-33098 Paderborn
Germany
thomas.kuehne at upb.de<mailto:thomas.kuehne at upb.de>
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