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

[Sun Geng]

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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