[CP2K-user] [CP2K:14672] invalid argument error?

[hut... at 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... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

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

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

  
  -- 
 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 cp... at googlegroups.com.
 To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/a9ccf6e1-9422-49e9-abea-1ba2fe7bf809n%40googlegroups.com.
 

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