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Thank you Professor Marks,</div>
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If I use "-min" without "so", the results are good?</div>
<div class="elementToProof"><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">Can I use the other option "min_lapw" with"so"?</span></div>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>De:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> en nombre de Laurence Marks <laurence.marks@gmail.com><br>
<b>Enviado:</b> miércoles, 21 de febrero de 2024 12:29 p. m.<br>
<b>Para:</b> A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at><br>
<b>Asunto:</b> Re: [Wien] Graphene + M</font>
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<div>You cannot use -min for atoms for which you have -so as the forces in -so are incorrect. The only time you can combine the two is if the atom(s) for which you are adding -so cannot move.</div>
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<div data-smartmail="gmail_signature">--<br>
Professor Laurence Marks (Laurie)<br>
Northwestern University<br>
<a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a><br>
<a href="https://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en">https://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en</a><br>
"Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi</div>
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<div dir="ltr" class="x_gmail_attr">On Thu, Feb 22, 2024, 00:37 delamora <<a href="mailto:delamora@unam.mx">delamora@unam.mx</a>> wrote:<br>
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<div id="x_m_-5538910229964905228divRplyFwdMsg" dir="ltr"><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">Dear WIEN2k community</span></div>
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I am trying to add atoms on top of graphene.</div>
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Since it is a weak bond I need to use Non Local Van der Waals functional</div>
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so I add</div>
<div style="direction:ltr"><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">Grafeno-M.innlvdw</span></div>
<div style="direction:ltr"><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">and run</span></div>
<div style="direction:ltr"><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">nohup run -so -p -nlvdw -NI -min -fc 1 &</span></div>
<div style="direction:ltr"><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">What happens is that when M is above C the system converges.</span></div>
<div style="direction:ltr"><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">But if M it is put above the C hexagon, then M migrates from one hexagon to the next, and continues
migrating.</span></div>
<div style="direction:ltr"><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">I was expecting it to stop and stabilize above the center of the C hexagon.</span></div>
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