Hi Matthias,<div><br></div><div> Thanks a lot for your reply. I will neglect it and let it continue.</div><div><br></div><div> Thanks.</div><div><br></div><div> Best regards,</div><div><br></div><div> Yu<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, November 19, 2021 at 8:29:23 AM UTC+1 Matthias Krack wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
<div dir="auto">
Hi
<div><br>
</div>
<div>The —D__CHECK_DIAG compilation option triggers these warnings. It is a debug option which is usually not activated for the compilation of production binaries. The deviations from orthonormality in your screenshot are very small (close to machine precision)
and can be neglected.</div>
<div><br>
</div>
<div>HTH<br>
<br>
<div dir="ltr">Matthias</div>
<div dir="ltr"><br>
<blockquote type="cite">Am 19.11.2021 um 07:37 schrieb Yu Zhang <<a href data-email-masked rel="nofollow">yuzha...@gmail.com</a>>:<br>
<br>
</blockquote>
</div>
<blockquote type="cite">
<div dir="ltr">Dear CP2K users,
<div></div></div></blockquote></div></div><div dir="auto"><div><blockquote type="cite"><div dir="ltr"><div><br>
<div> I am trying to use CP2K to do a geometry optimization of a 4*2*1 supercell of a Rh(211) cell. I therefore have 4*2*1*24=192 Rh atoms in my system. I keep receiving warnings saying that the eigenvectors returned by SYEVD are not orthonormal and failed
in routine check_diag. I saved a screen shoot of the error and added to this conversation for you to check. The inp. out, as well as the coordination files are also attached. </div>
<div><br>
</div>
<div> Some information: I had done the same calculation for only 1 Rh(211) unit cell and it finished smoothly. I also tried a 3*2*1supercell and it is currently running well. </div>
<div><br>
</div>
<div> I am looking forward to comments and suggestions from all of you :).</div>
<div><br>
</div>
<div> Thanks a lot for reading.</div>
<div><br>
</div>
<div> Best regards,</div>
<div><br>
</div>
</div></div></blockquote></div></div><div dir="auto"><div><blockquote type="cite"><div dir="ltr"><div><div><div><Screen shoot of the error.PNG></div>
Yu</div></div></div></blockquote></div></div><div dir="auto"><div><blockquote type="cite"><div dir="ltr"><div><div></div>
<div> </div>
</div>
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<div><Screen shoot of the error.PNG></div>
</div></blockquote></div></div><div dir="auto"><div><blockquote type="cite"><div dir="ltr"><div><Rh_mp-74_(2_1_1).inp></div>
<div><Rh_mp-74_(2_1_1).out></div>
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