Dear Prof. Hutter,<div>Thanks for your suggestion, </div><div>I just tried to use a higher energy cutoff for the grid, using 800 Ry, 1200 Ry, and 1600 Ry, while the error persists.</div><div>Are there any other parameters that can be improved?</div><div>Thank you very much in advance,</div><div>Best Wishes,<br>Geng</div><div><br></div><div><br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2021年2月4日星期四 UTC-8 上午4:20:26<jgh> 写道：<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi
<br>
<br>the problem is that the XC functional routine calls a mathematical
<br>function with an invalid argument (think negative density).
<br>Possible solution: increase the cutoff of your calculation until
<br>the error disappears. My first try would be 320 -> 800.
<br>
<br>regards
<br>
<br>Juerg Hutter
<br>--------------------------------------------------------------
<br>Juerg Hutter Phone : <a href="tel:+41%2044%20635%2044%2091" value="+41446354491" target="_blank" rel="nofollow">++41 44 635 4491</a>
<br>Institut für Chemie C FAX : <a href="tel:+41%2044%20635%2068%2038" value="+41446356838" target="_blank" rel="nofollow">++41 44 635 6838</a>
<br>Universität Zürich E-mail: <a href data-email-masked rel="nofollow">h...@chem.uzh.ch</a>
<br>Winterthurerstrasse 190
<br>CH-8057 Zürich, Switzerland
<br>---------------------------------------------------------------
<br>
<br>-----<a href data-email-masked rel="nofollow">c...@googlegroups.com</a> wrote: -----
<br>To: "cp2k" <<a href data-email-masked rel="nofollow">c...@googlegroups.com</a>>
<br>From: "Sun Geng"
<br>Sent by: <a href data-email-masked rel="nofollow">c...@googlegroups.com</a>
<br>Date: 02/02/2021 10:58PM
<br>Subject: [CP2K:14672] invalid argument error?
<br>
<br>Dear CP2K users,
<br>I encountered an error during running CP2K with HSE06 functional,
<br>Here is the error message and input files,
<br>Is there any error in my inputs causing the error?
<br>Thank you very much in advance,
<br>Best Wishes,
<br>Geng
<br>
<br>
<br> 1 NoMix/Diag. 0.10E+00 1916.5 3.49087199 -3041.0680583628 -3.04E+03
<br> 2 Broy./Diag. 0.10E+00 31.1 0.28448962 -2478.5755979948 5.62E+02
<br> 3 Broy./Diag. 0.10E+00 31.1 4.25450361 -2795.9533909106 -3.17E+02
<br> 4 Broy./Diag. 0.10E+00 30.7 4.34783671 -2912.5529555092 -1.17E+02
<br>
<br> *******************************************************************************
<br> * ___ *
<br> * / \ *
<br> * [ABORT] *
<br> * \___/ Invalid argument *
<br> * | *
<br> * O/| *
<br> * /| | *
<br> * / \ common/mathlib.F:1498 *
<br> *******************************************************************************
<br>
<br>
<br> ===== Routine Calling Stack =====
<br>
<br> 17 xwpbe_lsd_eval
<br> 16 xc_functional_eval
<br> 15 xc_rho_set_and_dset_create
<br> 14 xc_vxc_pw_create
<br> 13 qs_vxc_create
<br> 12 qs_ks_build_kohn_sham_matrix
<br> 11 rebuild_ks_matrix
<br> 10 qs_ks_update_qs_env
<br> 9 scf_env_do_scf_inner_loop
<br> 8 scf_env_do_scf
<br> 7 qs_energies
<br> 6 qs_forces
<br> 5 cp_eval_at
<br> 4 cp_cg_main
<br> 3 geoopt_cg
<br> 2 cp_geo_opt
<br> 1 CP2K
<br>
<br>
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<br>
<br>
<br>[attachment "cp2k_inputs.zip" removed by Jürg Hutter/at/UZH]
<br></blockquote></div>