how to get atomic energy and pressure from FORCE_EVAL/PROPERTIES

[drac hahah]

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

                                           

[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

--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns...@googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/da67851c-aba9-446c-b6e2-654533b4e561n%40googlegroups.com.
<cp2k.inp>

==============================

Thomas D. Kühne

Dynamics of Condensed Matter

Chair of Theoretical Chemistry

University of Paderborn

Warburger Str. 100

D-33098 Paderborn

Germany

thomas...@upb.de

+49/(0)5251/60-5726

[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: cp...@googlegroups.com <cp...@googlegroups.com> on behalf of Thomas Kühne <tku...@gmail.com>
Sent: Wednesday, September 14, 2022 9:28 AM
To: cp...@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...@gmail.com<mailto:barist...@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



--
You received this message because you are subscribed to the Google Groups "cp2k" group.

To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns...@googlegroups.com<mailto:cp2k+uns...@googlegroups.com>.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/da67851c-aba9-446c-b6e2-654533b4e561n%40googlegroups.com<https://groups.google.com/d/msgid/cp2k/da67851c-aba9-446c-b6e2-654533b4e561n%40googlegroups.com?utm_medium=email&utm_source=footer>.

<cp2k.inp>



==============================
Thomas D. Kühne
Dynamics of Condensed Matter
Chair of Theoretical Chemistry
University of Paderborn
Warburger Str. 100
D-33098 Paderborn
Germany

thomas...@upb.de<mailto:thomas...@upb.de>
+49/(0)5251/60-5726

--
You received this message because you are subscribed to the Google Groups "cp2k" group.

To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns...@googlegroups.com<mailto:cp2k+uns...@googlegroups.com>.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/84036EC5-82C1-4435-B958-4C0401C97F76%40gmail.com<https://groups.google.com/d/msgid/cp2k/84036EC5-82C1-4435-B958-4C0401C97F76%40gmail.com?utm_medium=email&utm_source=footer>.

[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

[kaiqi li]

Hi JH,

Thank you for your explanation. I will try to reduce the energy difference.

Best, 

Kq Li