Dear Prof. Hutter,<div>Now, I am using a very large CUTOFF, with very small EPS_DEFAULT ,</div><div>but unfortunately, this error still persists,</div><div><br></div><div><div> &MGRID</div><div> CUTOFF 2000</div><div> COMMENSURATE</div><div> REL_CUTOFF 80</div><div> &END MGRID</div><div> &QS</div><div> EXTRAPOLATION PS</div><div> EXTRAPOLATION_ORDER 3</div><div> EPS_DEFAULT 1.0E-20</div><div> EPS_PGF_ORB 1.0E-14</div><div> &END QS</div><div><br></div><div>error message --------------------------</div><div><br></div><div><div> Step Update method Time Convergence Total energy Change</div><div> ------------------------------------------------------------------------------</div><div> 1 NoMix/Diag. 0.10E+00 1902.9 3.48940737 -3041.0512307476 -3.04E+03</div><div> 2 Broy./Diag. 0.10E+00 64.2 0.28346797 -2478.6573125368 5.62E+02</div><div> 3 Broy./Diag. 0.10E+00 64.0 4.25623315 -2795.9425970251 -3.17E+02</div><div> 4 Broy./Diag. 0.10E+00 64.0 4.34954864 -2912.4534614660 -1.17E+02</div><div><br></div><div> *******************************************************************************</div><div> * ___ *</div><div> * / \ *</div><div> * [ABORT] *</div><div> * \___/ Invalid argument *</div><div> * | *</div><div> * O/| *</div><div> * /| | *</div><div> * / \ common/mathlib.F:1498 *</div><div> *******************************************************************************</div><div><br></div><div><br></div><div> ===== Routine Calling Stack =====</div><div><br></div><div> 17 xwpbe_lsd_eval</div><div> 16 xc_functional_eval</div><div> 15 xc_rho_set_and_dset_create</div><div> 14 xc_vxc_pw_create</div><div> 13 qs_vxc_create</div><div> 12 qs_ks_build_kohn_sham_matrix</div><div> 11 rebuild_ks_matrix</div><div> 10 qs_ks_update_qs_env</div><div> 9 scf_env_do_scf_inner_loop</div><div> 8 scf_env_do_scf</div><div> 7 qs_energies</div><div> 6 qs_forces</div><div> 5 cp_eval_at</div><div> 4 cp_cg_main</div><div> 3 geoopt_cg</div><div> 2 cp_geo_opt</div><div> 1 CP2K</div></div><div><br></div><div><br></div>Best </div><div>Geng</div><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2021年2月5日星期五 UTC-8 上午3:37:44<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>possible further changes
<br>
<br>EPS_DEFAULT 1.0E-12 or even lower
<br>REL_CUTOFF 80
<br>
<br>and keep increasing the CUTOFF.
<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: 02/05/2021 06:45AM
<br>Subject: Re: [CP2K:14695] invalid argument error?
<br>
<br>Dear Prof. Hutter,
<br>Thanks for your suggestion,
<br>I just tried to use a higher energy cutoff for the grid, using 800 Ry, 1200 Ry, and 1600 Ry, while the error persists.
<br>Are there any other parameters that can be improved?
<br>Thank you very much in advance,
<br>Best Wishes,
<br>Geng
<br>
<br>
<br>
<br>在2021年2月4日星期四 UTC-8 上午4:20:26<jgh> 写道：
<br>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>
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<br>[attachment "cp2k_inputs.zip" removed by Jürg Hutter/at/UZH]
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