[CP2K-user] [CP2K:14695] invalid argument error?
Sun Geng
gengs... at gmail.com
Mon Feb 8 05:42:09 UTC 2021
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 <+41%2044%20635%2044%2091>
> Institut für Chemie C FAX : ++41 44 635 6838 <+41%2044%20635%2068%2038>
> 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 <+41%2044%20635%2044%2091>
> Institut für Chemie C FAX : ++41 44 635 6838 <+41%2044%20635%2068%2038>
> 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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