[CP2K-user] [CP2K:17672] how to get atomic energy and pressure from FORCE_EVAL/PROPERTIES

[Thomas Kühne]

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>:
> 
> 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
+49/(0)5251/60-5726

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