<div>Dear Matthias,</div><div><br /></div><div>Thanks a lot for your suggestion.</div><div><br /></div><div>I have done the tests with different <span style="font-size: 14.666667px;">R_CUTOFF radius for the VDW_POTENTIAL from 10.05 to 25.05 A. You can see that the increase of R_CUTOFF did not improve the EOS curve for FeO. And it is indeed the VDW_POTENTIAL that causes the discontinuity or asymmetry of the EOS curve of FeO, while all the other parameters I tested did not have an obvious influence on the EOS curve of FeO.</span></div><div><span style="font-size: 14.666667px;"><br /></span></div><div><span style="font-size: 14.666667px;">Maybe we can conclude that the empirical VDW_POTENTIAL is not applicable to FeO, even though I have not yet understand the fundamental mechanism behind this issue as VDW_POTENTIAL is a long-range interaction and should not have an obvious influence on the short-range interaction. Anyway, it tells us that we should be careful while using VDW_POTENTIAL for iron-containing solid phase or any other system.</span></div><div><span style="font-size: 14.666667px;"><br /></span></div><div><span style="font-size: 14.666667px;">Many thanks for your continuous suggestions.</span></div><div><span style="font-size: 14.666667px;"><br /></span></div><div><span style="font-size: 14.666667px;">Best regards,</span></div><div><span style="font-size: 14.666667px;">Kejiang<br /></span><img alt="IMG_0115.png" width="1010px" height="645px" src="cid:a024b417-aab4-403b-97b3-af0fc51318be" /></div><br /><div><div dir="auto">On Saturday, November 25, 2023 at 3:14:58 AM UTC+8 Krack Matthias wrote:<br /></div><blockquote style="margin: 0px 0px 0px 0.8ex; border-left-width: 1px; border-left-style: solid; border-left-color: rgb(204, 204, 204); padding-left: 1ex;"> <div lang="en-CH" style="overflow-wrap: break-word;"> <div> <p><span lang="DE-CH" style="font-size: 11pt;">Dear Kejiang<u></u><u></u></span></p> <p><span lang="DE-CH" style="font-size: 11pt;"><u></u> <u></u></span></p> <p><span lang="EN-US" style="font-size: 11pt;">the default </span><span style="font-size: 14.666667px;">R_CUTOFF radius for the VDW_POTENTIAL</span><span style="font-size: 11pt;"> 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.</span></p> <p><span lang="EN-US" style="font-size: 11pt;"><u></u> <u></u></span></p> <p><span lang="EN-US" style="font-size: 11pt;">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.<u></u><u></u></span></p> <p><span lang="EN-US" style="font-size: 11pt;"><u></u> <u></u></span></p> <p><span lang="EN-US" style="font-size: 11pt;">Best<u></u><u></u></span></p> <p><span lang="EN-US" style="font-size: 11pt;"><u></u> <u></u></span></p> <p><span lang="EN-US" style="font-size: 11pt;">Matthias<u></u><u></u></span></p> <p><span lang="EN-US" style="font-size: 11pt;"><u></u> <u></u></span></p> <div> <div> <div style="border-width: 1pt medium medium; border-style: solid none none; border-color: rgb(181, 196, 223) currentcolor currentcolor; border-image: none; padding: 3pt 0cm 0cm;"> <p style="margin-right: 0cm; margin-bottom: 12pt; margin-left: 36pt;"> <b><span style="font-size: 12pt; font-family: Aptos, sans-serif; color: black;">From: </span></b><span style="font-size: 12pt; font-family: Aptos, sans-serif; color: black;"><a href="" rel="nofollow">cp...@googlegroups.com</a> <<a href="" rel="nofollow">cp...@googlegroups.com</a>> on behalf of Kejiang Li <<a href="" rel="nofollow">lyam_...@126.com</a>></span></p></div></div></div></div></div><div lang="en-CH" style="overflow-wrap: break-word;"><div><div><div><div style="border-width: 1pt medium medium; border-style: solid none none; border-color: rgb(181, 196, 223) currentcolor currentcolor; border-image: none; padding: 3pt 0cm 0cm;"><p style="margin-right: 0cm; margin-bottom: 12pt; margin-left: 36pt;"><span style="font-size: 12pt; font-family: Aptos, sans-serif; color: black;"><br /> <b>Date: </b>Thursday, 23 November 2023 at 23:16<br /> <b>To: </b>cp2k <<a href="" rel="nofollow">cp...@googlegroups.com</a>><br /> </span></p></div></div></div></div></div><div lang="en-CH" style="overflow-wrap: break-word;"><div><div><div><div style="border-width: 1pt medium medium; border-style: solid none none; border-color: rgb(181, 196, 223) currentcolor currentcolor; border-image: none; padding: 3pt 0cm 0cm;"><p style="margin-right: 0cm; margin-bottom: 12pt; margin-left: 36pt;"><span style="font-size: 12pt; font-family: Aptos, sans-serif; color: black;"><b>Subject: </b>Re: [CP2K:19561] Re: Significant discontinuity in EOS curver for FeO<u></u><u></u></span></p></div></div></div></div></div><div lang="en-CH" style="overflow-wrap: break-word;"><div><div><div><p style="margin-left: 36pt;"><span style="font-size: 11pt;">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 /> </span></p></div></div></div></div><div lang="en-CH" style="overflow-wrap: break-word;"><div><div><div><p style="margin-left: 36pt;"><span style="font-size: 11pt;"><img width="1046" height="682" style="width: 10.8958in; min-height: 7.1041in;" src="cid:e91b0851-c9b8-4b72-ab97-f16fac2fda69" /><u></u><u></u></span></p></div></div></div></div><div lang="en-CH" style="overflow-wrap: break-word;"><div><div><div> <div> <div> <p style="margin-left: 36pt;"><span style="font-size: 11pt;">On Thursday, November 23, 2023 at 11:41:34 PM UTC+8 Krack Matthias wrote:<u></u><u></u></span></p> </div> <blockquote style="border-width: medium medium medium 1pt; border-style: none none none solid; border-color: currentcolor currentcolor currentcolor rgb(204, 204, 204); border-image: none; padding: 0cm 0cm 0cm 6pt; margin-left: 4.8pt; margin-right: 0cm;"> <div> <div> <div> <div> <p style="margin-right: 0cm; margin-bottom: 12pt; margin-left: 36pt;"> <span lang="EN-US">Dear Kejiang</span><u></u><u></u></p> </div> </div> </div> </div> <div> <div> <div> <div> <p style="margin-bottom: 12pt; margin-left: 72pt;"> <u></u><span style="font-family: Symbol;"><span>·<span style="font-style: normal; font-variant-caps: normal; font-weight: normal; font-stretch: normal; font-size: 7pt; line-height: normal; font-family: "Times New Roman"; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal;"> </span></span></span><u></u><span style="font-size: 11pt;">1. You didn't set the VDW_POTENTIAL. Don't we need to consider VDW_POTENTIAL for FeO?<u></u><u></u></span></p> </div> </div> </div> </div> <div> <div> <div> <div> <p style="margin-right: 0cm; margin-bottom: 12pt; margin-left: 36pt;"> <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><u></u><u></u></p> </div> </div> </div> </div> <div> <div> <div> <div> <p style="margin-bottom: 12pt; margin-left: 72pt;"> <u></u><span style="font-family: Symbol;"><span>·<span style="font-style: normal; font-variant-caps: normal; font-weight: normal; font-stretch: normal; font-size: 7pt; line-height: normal; font-family: "Times New Roman"; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal;"> </span></span></span><u></u><span style="font-size: 11pt;">2. You didn't set the initial value for MAGNETIZATION. Is this also not necessary for FeO?<u></u><u></u></span></p> </div> </div> </div> </div> <div> <div> <div> <div> <p style="margin-right: 0cm; margin-bottom: 12pt; margin-left: 36pt;"> <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><u></u><u></u></p> </div> </div> </div> </div> <div> <div> <div> <div> <p style="margin-bottom: 12pt; margin-left: 72pt;"> <u></u><span style="font-family: Symbol;"><span>·<span style="font-style: normal; font-variant-caps: normal; font-weight: normal; font-stretch: normal; font-size: 7pt; line-height: normal; font-family: "Times New Roman"; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal;"> </span></span></span><u></u><span style="font-size: 11pt;">3. You didn't set the UKS and MULTIPLICITY. Is the default setting for UKS and MULTIPLICITY enough for FeO?<u></u><u></u></span></p> </div> </div> </div> </div> <div> <div> <div> <div> <p style="margin-right: 0cm; margin-bottom: 12pt; margin-left: 36pt;"> <span lang="EN-US">Yes, it is for AFM FeO as I already explained.</span><u></u><u></u></p> <p style="margin-right: 0cm; margin-bottom: 12pt; margin-left: 36pt;"> <span lang="EN-US">Matthias</span><u></u><u></u></p> </div> </div> </div> </div> <div> <div> <div> <div> <div> <div> <p style="margin-left: 72pt;">On Thursday, November 23, 2023 at 5:39:55 PM UTC+8 Krack Matthias wrote:<u></u><u></u></p> </div> </div> </div> </div> </div> </div> <div> <div> <div> <div> <div> <blockquote style="border-width: medium medium medium 1pt; border-style: none none none solid; border-color: currentcolor currentcolor currentcolor rgb(204, 204, 204); border-image: none; padding: 0cm 0cm 0cm 6pt; margin: 5pt 0cm 5pt 4.8pt;"> <div> <div> <p style="margin-left: 72pt;"><span lang="DE-CH">Dear Kejiang</span><u></u><u></u></p> <p style="margin-left: 72pt;"><span lang="DE-CH"> </span><u></u><u></u></p> <p style="margin-left: 72pt;"><span lang="EN-US">I have added a <a href="https://www.cp2k.org/howto:dft_u" target="_blank" rel="nofollow"> howto page</a> to the CP2K wiki for DFT+U calculations with an EOS calculation for cubic FeO as an example.</span><u></u><u></u></p> <p style="margin-left: 72pt;"><span lang="EN-US"> </span><u></u><u></u></p> <p style="margin-left: 72pt;"><span lang="EN-US">HTH</span><u></u><u></u></p> <p style="margin-left: 72pt;"><span lang="EN-US"> </span><u></u><u></u></p> <p style="margin-left: 72pt;"><span lang="EN-US">Matthias</span><u></u><u></u></p> <p style="margin-left: 72pt;"><span lang="EN-US"> </span><u></u><u></u></p> </div> </div> <div> <div> <div> <div> <div style="border-width: 1pt medium medium; border-style: solid none none; border-color: rgb(181, 196, 223) currentcolor currentcolor; border-image: none; padding: 3pt 0cm 0cm;"> <p style="margin-right: 0cm; margin-bottom: 12pt; margin-left: 108pt;"> <b><span style="font-size: 12pt; font-family: Aptos, sans-serif; color: black;">From: </span></b><span style="font-size: 12pt; font-family: Aptos, sans-serif; color: black;"><span><a href="" rel="nofollow">cp...@googlegroups.com</a></span> <<span><a href="" rel="nofollow">cp...@googlegroups.com</a></span>> on behalf of Kejiang Li <<span><a href="" rel="nofollow">lyam_...@126.com</a></span>><br /> <b>Date: </b>Wednesday, 22 November 2023 at 07:19<br /> <b>To: </b>cp2k <<span><a href="" rel="nofollow">cp...@googlegroups.com</a></span>><br /> <b>Subject: </b>[CP2K:19547] Re: Significant discontinuity in EOS curver for FeO</span><u></u><u></u></p> </div> </div> </div> </div> </div> <div> <div> <div> <div> <p style="margin-right: 0cm; margin-bottom: 12pt; margin-left: 108pt;"> 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,<u></u><u></u></p> </div> </div> </div> </div> <div> <div> <div> <div> <p style="margin-right: 0cm; margin-bottom: 12pt; margin-left: 108pt;"> 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></p> </div> </div> </div> </div> <div> <div> <div> <div> <div> <div> <p style="margin-left: 108pt;">On Monday, November 20, 2023 at 9:00:11 AM UTC+8 Kejiang Li wrote:<u></u><u></u></p> </div> </div> </div> </div> </div> </div> <div> <div> <div> <div> <div> <blockquote style="border-width: medium medium medium 1pt; border-style: none none none solid; border-color: currentcolor currentcolor currentcolor rgb(204, 204, 204); border-image: none; padding: 0cm 0cm 0cm 6pt; margin: 5pt 0cm 5pt 4.8pt;"> <div> <p style="margin-right: 0cm; margin-bottom: 12pt; margin-left: 108pt;"> 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></p> </div> </blockquote> </div> </div> </div> </div> </div> </blockquote> </div> </div> </div> </div> </div> <div> <div> <div> <div> <div> <blockquote style="border-width: medium medium medium 1pt; border-style: none none none solid; border-color: currentcolor currentcolor currentcolor rgb(204, 204, 204); border-image: none; padding: 0cm 0cm 0cm 6pt; margin: 5pt 0cm 5pt 4.8pt;"> <div> <div> <div> <div> <div> <blockquote style="border-width: medium medium medium 1pt; border-style: none none none solid; border-color: currentcolor currentcolor currentcolor rgb(204, 204, 204); border-image: none; padding: 0cm 0cm 0cm 6pt; margin: 5pt 0cm 5pt 4.8pt;"> <p style="margin-left: 108pt;"><b><span lang="EN-GB" style="border: 1pt solid windowtext; padding: 0cm;">Error! Filename not specified.</span></b><u></u><u></u></p> <div> <p style="margin-left: 108pt;"><b><span lang="EN-GB" style="border: 1pt solid windowtext; padding: 0cm;">Error! Filename not specified.Error! Filename not specified.</span></b><u></u><u></u></p> </div> </blockquote> </div> </div> </div> </div> </div> </blockquote> </div> </div> </div> </div> </div> <div> <div> <div> <div> <div> <blockquote style="border-width: medium medium medium 1pt; border-style: none none none solid; border-color: currentcolor currentcolor currentcolor rgb(204, 204, 204); border-image: none; padding: 0cm 0cm 0cm 6pt; margin: 5pt 0cm 5pt 4.8pt;"> <div> <div> <div> <div> <p style="margin-left: 108pt;">-- <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="" rel="nofollow">cp2k+uns...@googlegroups.com</a></span><u></u><u></u></p> </div> </div> </div> </div> <div> <div> <div> <div> <p style="margin-left: 108pt;">.<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" rel="nofollow"> https://groups.google.com/d/msgid/cp2k/92048ac5-9f6d-43c3-9147-d21660d5ea6an%40googlegroups.com</a>.<u></u><u></u></p> </div> </div> </div> </div> </blockquote> </div> </div> </div> </div> </div> <div> <div> <div> <div> <p style="margin-left: 72pt;">-- <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="" rel="nofollow">cp2k+uns...@googlegroups.com</a></span>.<u></u><u></u></p> </div> </div> </div> </div> <div> <div> <div> <div> <p style="margin-left: 72pt;">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" rel="nofollow"> https://groups.google.com/d/msgid/cp2k/cbfe4a0e-b678-4ad7-809e-bd11dec37e4en%40googlegroups.com</a>.<u></u><u></u></p> </div> </div> </div> </div> </blockquote> </div> </div></div></div></div><div lang="en-CH" style="overflow-wrap: break-word;"><div><div><div><p style="margin-left: 36pt;"><span style="font-size: 11pt;">-- <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="" rel="nofollow">cp2k+uns...@googlegroups.com</a>.<br /></span></p></div></div></div></div><div lang="en-CH" style="overflow-wrap: break-word;"><div><div><div><p style="margin-left: 36pt;"><span style="font-size: 11pt;"> 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" target="_blank" rel="nofollow"> https://groups.google.com/d/msgid/cp2k/9696539d-2ebb-484c-8a70-cabeedfa3e31n%40googlegroups.com</a>.<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/268b7b6f-aea6-4031-8dcd-9704669c7517n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/268b7b6f-aea6-4031-8dcd-9704669c7517n%40googlegroups.com</a>.<br />