<div>Hi Juerg,</div><div><br></div><div>Thanks a lot for the reply, that is really helpful. I will test different atomic states.</div><div><br></div><div>Best,</div><div>Kai<br></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2021年3月5日星期五 UTC-8 上午10:14:06<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>sometimes it might not be possible to reduce the function value
<br>more than that. Check that the eigenvalues of valence states
<br>and core states are well reproduced. You might have to live with
<br>larger errors for the unoccupied states.
<br>See the POTETIAL files on GITHUB for error values from the optimized
<br>pseudos.
<br>The final and only test of the pseudos is always in applications,
<br>but you can try to test relative accuracy with several atomic states.
<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: "Kaixuan Chen"
<br>Sent by: <a href data-email-masked rel="nofollow">c...@googlegroups.com</a>
<br>Date: 03/03/2021 02:55AM
<br>Subject: [CP2K:14859] Pseudopoentials generation for density functional B97M_V
<br>
<br>Hi,
<br>I am trying to use the cp2k module ATOM to generate pseudopotentials for 3d transition metals with the use of density functional B97M_V. The GTH pseudopotentials file from "<a href="https://github.com/juerghutter/GTH" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://github.com/juerghutter/GTH&source=gmail&ust=1615144973126000&usg=AFQjCNHUjl160b-lzFilrNFk_6Iz_fNsOQ">https://github.com/juerghutter/GTH</a>" are taken as initial guess.
<br>As recommended, I restarted multiple runs with adjusted parameters (step_size, step_size_scaling, max_fun, max_init) until a small value of function (error) is obtained (less than 1.0). Unfortunately, the optimization of Cr seems to have some problem (input file attached), that is, no mater how I alter the parameters, a relatively high value of function appears (around 7.0).
<br> I would really appreciate your answers for the following questions:
<br>1. Does any one have an idea on how to resolve this problem, that is, reduce the value of function for Cr optimization?
<br>2. In addition to the value of function, is there any other way to benchmark the pseudopotentials that are generated?
<br>
<br>Thanks,
<br>Kaixuan Chen
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<br>
<br>
<br>[attachment "cp2k.inp" removed by Jürg Hutter/at/UZH]
<br></blockquote></div>