<html xmlns:v="urn:schemas-microsoft-com:vml" xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:m="http://schemas.microsoft.com/office/2004/12/omml" xmlns="http://www.w3.org/TR/REC-html40"> <head> <meta http-equiv="Content-Type" content="text/html; charset=utf-8"> <meta name="Generator" content="Microsoft Word 15 (filtered medium)"> <style></style> </head> <body lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"> <div class="WordSection1"> <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">the default R_CUTOFF radius for the VDW_POTENTIAL is only 20 bohr (10.5 A) which can lead to a non-negligible noise in that energy contribution for a growing cell size, because the growth of the pair (neighbor) lists is not smooth (continuous). You can try a much larger R_CUTOFF radius, e.g. 25 A, for a smoother behavior.<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">I don’t think that a vdW correction is crucially needed for bulk FeO, but for FeO surfaces with H2/H2O adsorbed it makes sense most likely.<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">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> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p> <div id="mail-editor-reference-message-container"> <div> <div style="border:none;border-top:solid #B5C4DF 1.0pt;padding:3.0pt 0cm 0cm 0cm"> <p class="MsoNormal" style="mso-margin-top-alt:0cm;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">cp2k@googlegroups.com <cp2k@googlegroups.com> on behalf of Kejiang Li <lyam_likej@126.com><br> <b>Date: </b>Thursday, 23 November 2023 at 23:16<br> <b>To: </b>cp2k <cp2k@googlegroups.com><br> <b>Subject: </b>Re: [CP2K:19561] Re: Significant discontinuity in EOS curver for FeO<o:p></o:p></span></p> </div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Dear Matthias, <br> <br> I really appreciate your patience in responding to my question point by point.<br> <br> I researched the literature and saw no published EOS results for FeO using cp2k. <br> <br> I finally found that it was the VDW_POTENTIAL that led to the significant discontinuity in my EOS curve. After eliminating the VDW_POTENTIAL potential in all my test codes, CP2K provides a continuous EOS curve that is quite normal. Please see the attached figure.<br> <br> I never expected that VDW_POTENTIAL might have such an apparent lousy effect on the FeO structure. What do you think might be the possible fundamental mechanism for this issue? As I want to simulate the reaction between FeO surface and H2/H2O in the future, I think it might be necessary to include VDW_POTENTIAL.<br> <br> Could you please provide your opinion regarding whether including VDW_POTENTIAL in my future calculations is necessary?<br> <br> Thanks a lot.<br> <br> Best,<br> Kejiang<br> <img width="1046" height="682" style="width:10.8958in;height:7.1041in" id="_x0000_i1026" src="cid:e91b0851-c9b8-4b72-ab97-f16fac2fda69"><o:p></o:p></span></p> <div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">On Thursday, November 23, 2023 at 11:41:34 PM UTC+8 Krack Matthias wrote:<o:p></o:p></span></p> </div> <blockquote style="border:none;border-left:solid #CCCCCC 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-right:0cm"> <div> <div> <div> <div> <p style="mso-margin-top-alt:5.0pt;margin-right:0cm;margin-bottom:12.0pt;margin-left:36.0pt"> <span lang="EN-US">Dear Kejiang</span><o:p></o:p></p> </div> </div> </div> </div> <div> <div> <div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;margin-bottom:12.0pt;margin-left:72.0pt;text-indent:-18.0pt;mso-list:l0 level1 lfo1"> <![if !supportLists]><span style="font-family:Symbol"><span style="mso-list:Ignore">·<span style="font:7.0pt "Times New Roman""> </span></span></span><![endif]><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></p> </div> </div> </div> </div> <div> <div> <div> <div> <p style="mso-margin-top-alt:5.0pt;margin-right:0cm;margin-bottom:12.0pt;margin-left:36.0pt"> <span lang="EN-US">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?</span><o:p></o:p></p> </div> </div> </div> </div> <div> <div> <div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;margin-bottom:12.0pt;margin-left:72.0pt;text-indent:-18.0pt;mso-list:l2 level1 lfo2"> <![if !supportLists]><span style="font-family:Symbol"><span style="mso-list:Ignore">·<span style="font:7.0pt "Times New Roman""> </span></span></span><![endif]><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></p> </div> </div> </div> </div> <div> <div> <div> <div> <p style="mso-margin-top-alt:5.0pt;margin-right:0cm;margin-bottom:12.0pt;margin-left:36.0pt"> <span lang="EN-US">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.</span><o:p></o:p></p> </div> </div> </div> </div> <div> <div> <div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;margin-bottom:12.0pt;margin-left:72.0pt;text-indent:-18.0pt;mso-list:l1 level1 lfo3"> <![if !supportLists]><span style="font-family:Symbol"><span style="mso-list:Ignore">·<span style="font:7.0pt "Times New Roman""> </span></span></span><![endif]><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></p> </div> </div> </div> </div> <div> <div> <div> <div> <p style="mso-margin-top-alt:5.0pt;margin-right:0cm;margin-bottom:12.0pt;margin-left:36.0pt"> <span lang="EN-US">Yes, it is for AFM FeO as I already explained.</span><o:p></o:p></p> <p style="mso-margin-top-alt:5.0pt;margin-right:0cm;margin-bottom:12.0pt;margin-left:36.0pt"> <span lang="EN-US">Matthias</span><o:p></o:p></p> </div> </div> </div> </div> <div> <div> <div> <div> <div> <div> <p style="margin-left:72.0pt">On Thursday, November 23, 2023 at 5:39:55 PM UTC+8 Krack Matthias wrote:<o:p></o:p></p> </div> </div> </div> </div> </div> </div> <div> <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> <div> <p style="margin-left:72.0pt"><span lang="DE-CH">Dear Kejiang</span><o:p></o:p></p> <p style="margin-left:72.0pt"><span lang="DE-CH"> </span><o:p></o:p></p> <p style="margin-left:72.0pt"><span lang="EN-US">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><o:p></o:p></p> <p style="margin-left:72.0pt"><span lang="EN-US"> </span><o:p></o:p></p> <p style="margin-left:72.0pt"><span lang="EN-US">HTH</span><o:p></o:p></p> <p style="margin-left:72.0pt"><span lang="EN-US"> </span><o:p></o:p></p> <p style="margin-left:72.0pt"><span lang="EN-US">Matthias</span><o:p></o:p></p> <p style="margin-left:72.0pt"><span lang="EN-US"> </span><o:p></o:p></p> </div> </div> <div> <div> <div> <div> <div style="border:none;border-top:solid #B5C4DF 1.0pt;padding:3.0pt 0cm 0cm 0cm;border-image: initial"> <p style="mso-margin-top-alt:5.0pt;margin-right:0cm;margin-bottom:12.0pt;margin-left:108.0pt"> <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"><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><o:p></o:p></p> </div> </div> </div> </div> </div> <div> <div> <div> <div> <p style="mso-margin-top-alt:5.0pt;margin-right:0cm;margin-bottom:12.0pt;margin-left:108.0pt"> 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></p> </div> </div> </div> </div> <div> <div> <div> <div> <p style="mso-margin-top-alt:5.0pt;margin-right:0cm;margin-bottom:12.0pt;margin-left:108.0pt"> 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></p> </div> </div> </div> </div> <div> <div> <div> <div> <div> <div> <p style="margin-left:108.0pt">On Monday, November 20, 2023 at 9:00:11 AM UTC+8 Kejiang Li wrote:<o:p></o:p></p> </div> </div> </div> </div> </div> </div> <div> <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;border-image: initial"> <div> <p style="mso-margin-top-alt:5.0pt;margin-right:0cm;margin-bottom:12.0pt;margin-left:108.0pt"> 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></p> </div> </blockquote> </div> </div> </div> </div> </div> </blockquote> </div> </div> </div> </div> </div> <div> <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> <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 style="margin-left:108.0pt"><b><span lang="EN-GB" style="border:solid windowtext 1.0pt;padding:0cm">Error! Filename not specified.</span></b><o:p></o:p></p> <div> <p style="margin-left:108.0pt"><b><span lang="EN-GB" style="border:solid windowtext 1.0pt;padding:0cm">Error! Filename not specified.Error! Filename not specified.</span></b><o:p></o:p></p> </div> </blockquote> </div> </div> </div> </div> </div> </blockquote> </div> </div> </div> </div> </div> <div> <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> <div> <div> <div> <p style="margin-left:108.0pt">-- <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 class="MsoHyperlink">cp2k+uns...@googlegroups.com</span><o:p></o:p></p> </div> </div> </div> </div> <div> <div> <div> <div> <p style="margin-left:108.0pt">.<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"> https://groups.google.com/d/msgid/cp2k/92048ac5-9f6d-43c3-9147-d21660d5ea6an%40googlegroups.com</a>.<o:p></o:p></p> </div> </div> </div> </div> </blockquote> </div> </div> </div> </div> </div> <div> <div> <div> <div> <p style="margin-left:72.0pt">-- <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 class="MsoHyperlink">cp2k+uns...@googlegroups.com</span>.<o:p></o:p></p> </div> </div> </div> </div> <div> <div> <div> <div> <p style="margin-left:72.0pt">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" target="_blank"> https://groups.google.com/d/msgid/cp2k/cbfe4a0e-b678-4ad7-809e-bd11dec37e4en%40googlegroups.com</a>.<o:p></o:p></p> </div> </div> </div> </div> </blockquote> </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 <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/9696539d-2ebb-484c-8a70-cabeedfa3e31n%40googlegroups.com?utm_medium=email&utm_source=footer"> https://groups.google.com/d/msgid/cp2k/9696539d-2ebb-484c-8a70-cabeedfa3e31n%40googlegroups.com</a>.<o:p></o:p></span></p> </div> </div> </div> </body> </html> <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/ZRAP278MB0827686784721525C016A09AF4B8A%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/ZRAP278MB0827686784721525C016A09AF4B8A%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM</a>.<br />