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<p class="MsoNormal" style="margin-bottom:12.0pt"><span lang="EN-US" style="font-size:11.0pt">Dear Kejiang<o:p></o:p></span></p>
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<span style="font-size:11.0pt">1. You didn't set the VDW_POTENTIAL. Don't we need to consider VDW_POTENTIAL for FeO?<o:p></o:p></span></li></ul>
<p class="MsoNormal" style="margin-bottom:12.0pt"><span lang="EN-US" style="font-size:11.0pt">Not sure if that is needed for bulk FeO. Did you check the work of other authors? Did they apply such a vdW correction for bulk FeO?<o:p></o:p></span></p>
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<span style="font-size:11.0pt">2. You didn't set the initial value for MAGNETIZATION. Is this also not necessary for FeO?<o:p></o:p></span></li></ul>
<p class="MsoNormal" style="margin-bottom:12.0pt"><span lang="EN-US" style="font-size:11.0pt">The &BS section does the same, i.e. sets the initial on-site electronic configuration for the iron atoms, and it allows for a more detailed control.<o:p></o:p></span></p>
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<span style="font-size:11.0pt">3. You didn't set the UKS and MULTIPLICITY. Is the default setting for UKS and MULTIPLICITY enough for FeO?<o:p></o:p></span></li></ul>
<p class="MsoNormal" style="margin-bottom:12.0pt"><span lang="EN-US" style="font-size:11.0pt">Yes, it is for AFM FeO as I already explained.<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-bottom:12.0pt"><span lang="EN-US" style="font-size:11.0pt">Matthias<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 Thursday, November 23, 2023 at 5:39:55 PM UTC+8 Krack Matthias wrote:<o:p></o:p></span></p>
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<span lang="DE-CH" style="font-size:11.0pt">Dear Kejiang</span><span style="font-size:11.0pt"><o:p></o:p></span></p>
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<span lang="DE-CH" style="font-size:11.0pt"> </span><span style="font-size:11.0pt"><o:p></o:p></span></p>
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<span lang="EN-US" style="font-size:11.0pt">I have added a <a href="https://www.cp2k.org/howto:dft_u" target="_blank">
howto page</a> to the CP2K wiki for DFT+U calculations with an EOS calculation for cubic FeO as an example.</span><span style="font-size:11.0pt"><o:p></o:p></span></p>
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<span lang="EN-US" style="font-size:11.0pt"> </span><span style="font-size:11.0pt"><o:p></o:p></span></p>
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<span lang="EN-US" style="font-size:11.0pt">HTH</span><span style="font-size:11.0pt"><o:p></o:p></span></p>
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<span lang="EN-US" style="font-size:11.0pt">Matthias</span><span style="font-size:11.0pt"><o:p></o:p></span></p>
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<span lang="EN-US" style="font-size:11.0pt"> </span><span style="font-size:11.0pt"><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"><span class="MsoHyperlink">cp...@googlegroups.com</span> <<span class="MsoHyperlink">cp...@googlegroups.com</span>> on behalf of Kejiang Li <<span class="MsoHyperlink">lyam_...@126.com</span>><br>
<b>Date: </b>Wednesday, 22 November 2023 at 07:19<br>
<b>To: </b>cp2k <<span class="MsoHyperlink">cp...@googlegroups.com</span>><br>
<b>Subject: </b>[CP2K:19547] Re: Significant discontinuity in EOS curver for FeO</span><span style="font-size:11.0pt"><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,<o:p></o:p></span></p>
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<span style="font-size:11.0pt">Kejiang<img border="0" width="1503" height="449" style="width:15.6562in;height:4.677in" id="_x0000_i1025" src="https://groups.google.com/group/cp2k/attach/c32459892868/cell.jpg?part=0.1&view=1"><o:p></o:p></span></p>
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<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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<span style="font-size:11.0pt">.<br>
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/92048ac5-9f6d-43c3-9147-d21660d5ea6an%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank">
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