[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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