[CP2K-user] [CP2K:17700] how to get atomic energy and pressure from FORCE_EVAL/PROPERTIES

[kaiqi li]

Dear Thomas，

Thank you for your careful advice. I didn't pay an attention to the energy 
difference before. I will try to reduce the energy difference.
Many thanks again.

Best, 
Kaiqi li

在2022年9月14日星期三 UTC+8 15:28:09<tkuehne> 写道：

> 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 <barist... 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... at upb.de
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