[CP2K-user] [CP2K:14695] invalid argument error?

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

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



在2021年2月4日星期四 UTC-8 上午4:20:26<jgh> 写道：
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: h... at chem.uzh.ch 
Winterthurerstrasse 190 
CH-8057 Zürich, Switzerland 
--------------------------------------------------------------- 
 
-----c... at googlegroups.com wrote: ----- 
To: "cp2k" <c... at googlegroups.com> 
From: "Sun Geng"  
Sent by: c... 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 
 
   
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[attachment "cp2k_inputs.zip" removed by Jürg Hutter/at/UZH] 
  
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