Dear <span style="font-size: 14.6667px;">Matthias,<br /></span><br />Thanks a lot for providing this detailed tutorial for FeO. This will benefit a lot of CP2K users.<br /><br />I have just done a fast test with your code, which produces very accurate results compared with my QE results (my spin direction is along 001, so this might cause a slight difference). See the attached figure.<br /><br />I have also quickly compared your codes and my codes. I noticed the following main differences and have some quick questions:<br /><br />1. You didn't set the VDW_POTENTIAL. Don't we need to consider VDW_POTENTIAL for FeO?<br /><br />2. You didn't set the initial value for MAGNETIZATION. Is this also not necessary for FeO?<br /><br />3. You didn't set the UKS and MULTIPLICITY. Is the default setting for UKS and MULTIPLICITY enough for FeO?<br /><br />I think it might be due to one of the above reasons that caused the discontinuity in my EOS calculation. Anyway, I will do more tests to check the influence of the above factors.<br /><br />Looking forward to hearing from you.<br /><br />Thanks a lot for your kind help.<br /><br />Best regards,<br />Kejiang<br /><img alt="matthias.png" width="1022px" height="692px" src="cid:c1a553d6-e46f-4fe9-a002-cd768f2dfc2d" /><br /><br /><br /><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, November 23, 2023 at 5:39:55 PM UTC+8 Krack Matthias 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 lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word">
<div>
<p class="MsoNormal"><span lang="DE-CH" style="font-size:11.0pt">Dear Kejiang<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE-CH" style="font-size:11.0pt"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">I have added a
<a href="https://www.cp2k.org/howto:dft_u" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://www.cp2k.org/howto:dft_u&source=gmail&ust=1700821784644000&usg=AOvVaw31dFBmCiKv-4m9X0UOJjWW">howto page</a> to the CP2K wiki for DFT+U calculations with an EOS calculation for cubic FeO as an example.<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">HTH<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">Matthias<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><u></u> <u></u></span></p>
<div>
<div></div></div></div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div><div><div>
<div style="border:none;border-top:solid #b5c4df 1.0pt;padding:3.0pt 0cm 0cm 0cm">
<p class="MsoNormal" style="margin-right:0cm;margin-bottom:12.0pt;margin-left:36.0pt">
<b><span style="font-size:12.0pt;font-family:"Aptos",sans-serif;color:black">From:
</span></b><span style="font-size:12.0pt;font-family:"Aptos",sans-serif;color:black"><a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of Kejiang Li <<a href data-email-masked rel="nofollow">lyam_...@126.com</a>><br>
<b>Date: </b>Wednesday, 22 November 2023 at 07:19<br>
<b>To: </b>cp2k <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>><br>
<b>Subject: </b>[CP2K:19547] Re: Significant discontinuity in EOS curver for FeO<u></u><u></u></span></p>
</div>
</div></div></div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div><div><div><p class="MsoNormal" style="margin-right:0cm;margin-bottom:12.0pt;margin-left:36.0pt"><span style="font-size:11.0pt">Dear all, <br>
<br>
Here, I also attached the test results with different sizes of supercells. There is still a sharp decrease or discontinuity on the left side of the lowest point.<br>
<br>
Could anyone provide any guidance?<br>
<br>
Thanks a lot.<br>
<br>
Best regards,<br></span></p></div></div></div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div><div><div><p class="MsoNormal" style="margin-right:0cm;margin-bottom:12.0pt;margin-left:36.0pt"><span style="font-size:11.0pt">
Kejiang<img border="0" width="1503" height="449" style="width:15.6562in;min-height:4.677in" src="https://groups.google.com/group/cp2k/attach/c32459892868/cell.jpg?part=0.1&view=1"><u></u><u></u></span></p>
<div></div></div></div></div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div><div><div><div>
<div>
<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">On Monday, November 20, 2023 at 9:00:11 AM UTC+8 Kejiang Li wrote:<u></u><u></u></span></p>
</div>
</div></div></div></div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div><div><div><div><blockquote style="border:none;border-left:solid #cccccc 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-top:5.0pt;margin-right:0cm;margin-bottom:5.0pt">
<div>
<p class="MsoNormal" style="margin-right:0cm;margin-bottom:12.0pt;margin-left:36.0pt">
<span style="font-size:11.0pt">Dear CP2K community,<br>
<br>
I am calculating the EOS for FeO with a 2*2*2 supercell. But there is always a significant discontinuity (sharp decrease) in the range of 4.3-4.4 angstrom lattice constant in the EOS curves, as shown in the figures below.<br>
<br>
I have done the following tests:<br>
- the convergence of the energy with different cutoffs;<br>
- using different functionals, including PBE, HSE, and SCAN;<br>
-including HSE with different HF fractions;<br>
-using different magnetization and +U settings. <br>
However, all the tests produce similar results with an apparent discontinuity (4.3-4.3 A) .<br>
<br>
This discontinuity is not observed in the Quantum Espresso results conducted by myself and in the results of literature that generally used VASP. I believe that the CP2K program might cause this problem.<br>
<br>
Can you give me more suggestions on how to do further tests?<br>
<br>
Here, I also attached one sample code I used during my tests.<br>
<br>
Thanks a lot.<br>
<br>
Best regards,<br>
Kejiang<br>
The University of Science and Technology Beijing<u></u><u></u></span></p>
</div>
</blockquote></div></div></div></div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div><div><div><div><blockquote style="border:none;border-left:solid #cccccc 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-top:5.0pt;margin-right:0cm;margin-bottom:5.0pt"><p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt;border:solid windowtext 1.0pt;padding:0cm"><img border="0" width="32" height="32" style="width:.3333in;min-height:.3333in"></span><span style="font-size:11.0pt"><u></u><u></u></span></p>
<div>
<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt;border:solid windowtext 1.0pt;padding:0cm"><img border="0" width="32" height="32" style="width:.3333in;min-height:.3333in"><img border="0" width="32" height="32" style="width:.3333in;min-height:.3333in"></span><span style="font-size:11.0pt"><u></u><u></u></span></p>
</div>
</blockquote>
</div>
<p class="MsoNormal" style="margin-left:36.0pt"></p></div></div></div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div><div><div><p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">--
<br>
You received this message because you are subscribed to the Google Groups "cp2k" group.<br>
To unsubscribe from this group and stop receiving emails from it, send an email to
</span><a href data-email-masked rel="nofollow"><span style="font-size:11.0pt">cp2k+uns...@googlegroups.com</span></a></p></div></div></div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div><div><div><p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">.<br>
To view this discussion on the web visit </span><a href="https://groups.google.com/d/msgid/cp2k/92048ac5-9f6d-43c3-9147-d21660d5ea6an%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://groups.google.com/d/msgid/cp2k/92048ac5-9f6d-43c3-9147-d21660d5ea6an%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1700821784645000&usg=AOvVaw3OR8Ho6wUTImKwXLclRuTx"><span style="font-size:11.0pt">https://groups.google.com/d/msgid/cp2k/92048ac5-9f6d-43c3-9147-d21660d5ea6an%40googlegroups.com</span></a><span style="font-size:11.0pt">.<u></u><u></u></span></p>
</div>
</div>
</div>
</div>
</blockquote></div>
<p></p>
-- <br />
You received this message because you are subscribed to the Google Groups "cp2k" group.<br />
To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br />
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/cbfe4a0e-b678-4ad7-809e-bd11dec37e4en%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/cbfe4a0e-b678-4ad7-809e-bd11dec37e4en%40googlegroups.com</a>.<br />