invalid argument error?

[Sun Geng]

Dear CP2K users,

I encountered an error during running CP2K with HSE06 functional,

Here is the error message and input files,

Is there any error in my inputs causing the error?

Thank you very much in advance,

Best Wishes,
Geng

     1 NoMix/Diag. 0.10E+00 1916.5     3.49087199     -3041.0680583628 -3.04E+03

     2 Broy./Diag. 0.10E+00   31.1     0.28448962     -2478.5755979948  5.62E+02

     3 Broy./Diag. 0.10E+00   31.1     4.25450361     -2795.9533909106 -3.17E+02

     4 Broy./Diag. 0.10E+00   30.7     4.34783671     -2912.5529555092 -1.17E+02

 *******************************************************************************

 *   ___                                                                       *

 *  /   \                                                                      *

 * [ABORT]                                                                     *

 *  \___/                            Invalid argument                          *

 *    |                                                                        *

 *  O/|                                                                        *

 * /| |                                                                        *

 * / \                                                   common/mathlib.F:1498 *

 *******************************************************************************

 ===== Routine Calling Stack =====

           17 xwpbe_lsd_eval

           16 xc_functional_eval

           15 xc_rho_set_and_dset_create

           14 xc_vxc_pw_create

           13 qs_vxc_create

           12 qs_ks_build_kohn_sham_matrix

           11 rebuild_ks_matrix

           10 qs_ks_update_qs_env

            9 scf_env_do_scf_inner_loop

            8 scf_env_do_scf

            7 qs_energies

            6 qs_forces

            5 cp_eval_at

            4 cp_cg_main

            3 geoopt_cg

            2 cp_geo_opt

            1 CP2K

[hut...@chem.uzh.ch]

Hi

the problem is that the XC functional routine calls a mathematical
function with an invalid argument (think negative density).
Possible solution: increase the cutoff of your calculation until
the error disappears. My first try would be 320 -> 800.

regards

Juerg Hutter
--------------------------------------------------------------
Juerg Hutter Phone : ++41 44 635 4491
Institut für Chemie C FAX : ++41 44 635 6838
Universität Zürich E-mail: hut...@chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp...@googlegroups.com wrote: -----
To: "cp2k" <cp...@googlegroups.com>
From: "Sun Geng"
Sent by: cp...@googlegroups.com
Date: 02/02/2021 10:58PM
Subject: [CP2K:14672] invalid argument error?

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[attachment "cp2k_inputs.zip" removed by Jürg Hutter/at/UZH]

[Sun Geng]

Dear Prof. Hutter,

Thanks for your suggestion, 

I just tried to use a higher energy cutoff for the grid, using 800 Ry, 1200 Ry, and 1600 Ry, while the error persists.

Are there any other parameters that can be improved?

Thank you very much in advance,

Best Wishes,
Geng

[hut...@chem.uzh.ch]

Hi

possible further changes

EPS_DEFAULT 1.0E-12 or even lower
REL_CUTOFF 80

and keep increasing the CUTOFF.

regards

Juerg Hutter
--------------------------------------------------------------
Juerg Hutter Phone : ++41 44 635 4491
Institut für Chemie C FAX : ++41 44 635 6838
Universität Zürich E-mail: hut...@chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp...@googlegroups.com wrote: -----
To: "cp2k" <cp...@googlegroups.com>
From: "Sun Geng"
Sent by: cp...@googlegroups.com

Date: 02/05/2021 06:45AM
Subject: Re: [CP2K:14695] invalid argument error?

To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/75d80c33-3c0f-45b0-9229-d3bae64db665n%40googlegroups.com.

[Sun Geng]

Dear Prof. Hutter,

Now, I am using a very large CUTOFF,  with very small EPS_DEFAULT ,

but unfortunately, this error still persists,

      &MGRID

         CUTOFF 2000

         COMMENSURATE

         REL_CUTOFF  80

      &END MGRID

      &QS

         EXTRAPOLATION PS

         EXTRAPOLATION_ORDER 3

         EPS_DEFAULT  1.0E-20

         EPS_PGF_ORB  1.0E-14

      &END QS

error message --------------------------

  Step     Update method      Time    Convergence         Total energy    Change

  ------------------------------------------------------------------------------

     1 NoMix/Diag. 0.10E+00 1902.9     3.48940737     -3041.0512307476 -3.04E+03

     2 Broy./Diag. 0.10E+00   64.2     0.28346797     -2478.6573125368  5.62E+02

     3 Broy./Diag. 0.10E+00   64.0     4.25623315     -2795.9425970251 -3.17E+02

     4 Broy./Diag. 0.10E+00   64.0     4.34954864     -2912.4534614660 -1.17E+02

Best 

Geng

[hut...@chem.uzh.ch]

Hi

seems to fail always after 4 iterations. Maybe try to set up
a similar, but much smaller system for testing.
You can still increase the cutoff.

regards

Juerg Hutter
--------------------------------------------------------------
Juerg Hutter Phone : ++41 44 635 4491
Institut für Chemie C FAX : ++41 44 635 6838
Universität Zürich E-mail: hut...@chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp...@googlegroups.com wrote: -----
To: "cp2k" <cp...@googlegroups.com>
From: "Sun Geng"
Sent by: cp...@googlegroups.com

Date: 02/08/2021 06:42AM
Subject: Re: [CP2K:14707] invalid argument error?

To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/d00ce42e-6e11-48db-8af2-a08a96c3263cn%40googlegroups.com.