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<p class="MsoNormal"><span lang="DE-CH" style="font-size:11.0pt;mso-fareast-language:EN-US">Hi
<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">The EOS curve for FeO (2x2x2) looks fine for me (see attached plot) using PBE and the
<a href="https://pubs.acs.org/doi/10.1021/acs.est.7b01670">suggested Hubbard U(eff) value of 1.9 eV for iron</a> with CP2K.<o:p></o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">Best<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>
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<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><img border="0" width="800" height="600" style="width:8.3333in;height:6.25in" id="Picture_x0020_1" src="cid:image001.png@01DA1C96.3BF3DA80" alt="A graph of a function
Description automatically generated"></span><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;color:black">From: </span></b><span style="font-size:12.0pt;color:black">cp2k@googlegroups.com <cp2k@googlegroups.com> on behalf of Jürg Hutter <hutter@chem.uzh.ch><br>
<b>Date: </b>Tuesday, 21 November 2023 at 09:46<br>
<b>To: </b>cp2k@googlegroups.com <cp2k@googlegroups.com><br>
<b>Subject: </b>Re: [CP2K:19537] Re: Significant discontinuity in EOS curver for FeO<o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Hi<br>
<br>
what is the setup for the QE calculation (cell, k-points, magnetization)?<br>
<br>
regards<br>
JH<br>
<br>
________________________________________<br>
From: cp2k@googlegroups.com <cp2k@googlegroups.com> on behalf of Kejiang Li <lyam_likej@126.com><br>
Sent: Monday, November 20, 2023 2:26 AM<br>
To: cp2k<br>
Subject: [CP2K:19531] Re: Significant discontinuity in EOS curver for FeO<br>
<br>
Dear all,<br>
<br>
To add one more point.<br>
As it was said, using a reference cell might solve this problem (<a href="https://groups.google.com/g/cp2k/c/N52jLt2yAIQ/m/JAlV3KTVUtIJ">https://groups.google.com/g/cp2k/c/N52jLt2yAIQ/m/JAlV3KTVUtIJ</a>). You will notice that I used &CELL_REF in my input script,
which did not solve my problem.<br>
<br>
Thanks.<br>
Kejiang<br>
<br>
On Monday, November 20, 2023 at 9:00:11 AM UTC+8 Kejiang Li wrote:<br>
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<br>
<br>
[cp2k_functionals.jpg]<br>
[cp2k_mag_u.jpg][cp2k_mag_u2.jpg]<br>
<br>
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