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<p class="MsoNormal"><span lang="DE-CH" style="font-size:11.0pt;mso-fareast-language:EN-US">Dear Kejiang<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="DE-CH" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">I have added a
<a href="https://www.cp2k.org/howto:dft_u">howto page</a> to the CP2K wiki for DFT+U calculations with an EOS calculation for cubic FeO as an example.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">HTH<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">Matthias<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
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<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">cp2k@googlegroups.com <cp2k@googlegroups.com> on behalf of Kejiang Li <lyam_likej@126.com><br>
<b>Date: </b>Wednesday, 22 November 2023 at 07:19<br>
<b>To: </b>cp2k <cp2k@googlegroups.com><br>
<b>Subject: </b>[CP2K:19547] Re: Significant discontinuity in EOS curver for FeO<o:p></o:p></span></p>
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<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>
Kejiang<img border="0" width="1503" height="449" style="width:15.6562in;height:4.677in" id="Picture_x0020_4" src="cid:048b9518-5777-4760-9707-09477cdd6b90"><o:p></o:p></span></p>
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<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:<o:p></o:p></span></p>
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<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<o:p></o:p></span></p>
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