[CP2K-user] [CP2K:14707] invalid argument error?

hut... at chem.uzh.ch hut... at chem.uzh.ch
Mon Feb 8 15:30:21 UTC 2021


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

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

 *******************************************************************************
 *   ___                                                                       *
 *  /   \                                                                      *
 * [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


Best 
Geng
在2021年2月5日星期五 UTC-8 上午3:37:44<jgh> 写道:
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: 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: 02/05/2021 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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