[CP2K-user] [CP2K:17701] how to get atomic energy and pressure from FORCE_EVAL/PROPERTIES

[kaiqi li]

Hi, JH
Thank you for your patience. I will try to reduce the energy difference.
Many thanks again!

Best,
Kq Li

在2022年9月14日星期三 UTC+8 15:42:32<jgh> 写道：

> 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: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of Thomas 
> Kühne <tku... at gmail.com>
> Sent: Wednesday, September 14, 2022 9:28 AM
> To: cp... 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 <barist... at gmail.com<mailto:
> 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<mailto:thomas... at upb.de>
> +49/(0)5251/60-5726 <+49%205251%20605726>
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