<div dir="auto"><div>As I said before, please read the guide. You are jumping to conclusions.</div><div dir="auto"><br></div><div dir="auto">Also, the forces by themselves are not meaningful. What is going on with the positions, calm, pw residues.</div><div><br></div><div data-smartmail="gmail_signature">---<br>Professor Laurence Marks (Laurie)<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></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Mar 11, 2024, 11:52 delamora <<a href="mailto:delamora@unam.mx">delamora@unam.mx</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div dir="ltr">
<div style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
Dear WIEN2k community,</div>
<div style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
I am working a</div>
<div style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
ABNiO<sub>4</sub></div>
<div style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
<br>
</div>
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where A and B share the same site, so I put A in two sites and B in the other two sites. Since A and B have different sizes I have to minimize the structure.</div>
<div><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">***nohup runsp -orb -min -fc 1 -p -NI &</span></div>
<div style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
In this case I also see oscillations of the forces.</div>
<div style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
Here are the forces of the last iteration;</div>
<div style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
----------------------------</div>
<div><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">ABNiO4.scf::FGL001: 1.ATOM 0.000000000 0.000000000 89.369305586
total forces</span></div>
<div><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">ABNiO4.scf::FGL002: 2.ATOM 0.000000000 0.000000000 -253.427240886 total forces</span></div>
<div><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">ABNiO4.scf::FGL003: 3.ATOM 0.000000000 0.000000000 32.087849035 total forces</span></div>
<div><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">ABNiO4.scf::FGL004: 4.ATOM 0.000000000 0.000000000 99.761608403 total forces</span></div>
<div><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">ABNiO4.scf::FGL005: 5.ATOM 0.000000000 0.000000000 -120.437642031 total forces</span></div>
<div><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">ABNiO4.scf::FGL006: 6.ATOM 0.000000000 0.000000000 23.840739934 total forces</span></div>
<div><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">ABNiO4.scf::FGL007: 7.ATOM 0.000000000 0.000000000 -60.926691968 total forces</span></div>
<div><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">ABNiO4.scf::FGL008: 8.ATOM 0.000000000 0.000000000 22.195104724 total forces</span></div>
<div><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">ABNiO4.scf::FGL009: 9.ATOM 0.000000000 0.000000000 20.766471668 total forces</span></div>
<div><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">ABNiO4.scf::FGL010: 10.ATOM 0.000000000 0.000000000 -5.722578633 total forces</span></div>
<div><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">ABNiO4.scf::FGL011: 11.ATOM 0.000000000 0.000000000 14.621551816
total forces</span></div>
<div><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">ABNiO4.scf::FGL012: 12.ATOM 0.000000000 0.000000000 153.431946551
total forces</span></div>
<div><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">-----------------------------</span></div>
<div><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">Here are the force of the atom 12 in iterations;</span></div>
<div><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">ABNiO4.scf::FGL012: 12.ATOM 0.000000000 0.000000000 -64.465764131
total forces</span></div>
<div><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">ABNiO4.scf::FGL012: 12.ATOM 0.000000000 0.000000000 -41.781609892 total forces</span></div>
<div><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">ABNiO4.scf::FGL012: 12.ATOM 0.000000000 0.000000000 -27.247532095 total forces</span></div>
<div><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">ABNiO4.scf::FGL012: 12.ATOM 0.000000000 0.000000000 31.011050339 total forces</span></div>
<div><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">ABNiO4.scf::FGL012: 12.ATOM 0.000000000 0.000000000 24.821461776 total forces</span></div>
<div><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">ABNiO4.scf::FGL012: 12.ATOM 0.000000000 0.000000000 -7.745121027 total forces</span></div>
<div><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">ABNiO4.scf::FGL012: 12.ATOM 0.000000000 0.000000000 -12.782219090 total forces</span></div>
<div><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">ABNiO4.scf::FGL012: 12.ATOM 0.000000000 0.000000000 24.338729371 total forces</span></div>
<div><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">ABNiO4.scf::FGL012: 12.ATOM 0.000000000 0.000000000 -3.622094674 total forces</span></div>
<div><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">ABNiO4.scf::FGL012: 12.ATOM 0.000000000 0.000000000 -13.464840283 total forces</span></div>
<div><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">ABNiO4.scf::FGL012: 12.ATOM 0.000000000 0.000000000 -44.338512354 total forces</span></div>
<div><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">ABNiO4.scf::FGL012: 12.ATOM 0.000000000 0.000000000 -43.360101483 total forces</span></div>
<div><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">ABNiO4.scf::FGL012: 12.ATOM 0.000000000 0.000000000 -42.603280808 total forces</span></div>
<div><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">ABNiO4.scf::FGL012: 12.ATOM 0.000000000 0.000000000 -78.672058990 total forces</span></div>
<div style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
------------------------------</div>
<div style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
As it can be seen the system the ninimization does not seems to work, the forces oscilate.</div>
<div><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">In this case, compared with the "</span><span style="font-family:Calibri,sans-serif;font-size:11pt;color:rgb(0,0,0)">Graphene
+ M" case, there are no Van der Waals forces.</span></div>
<div style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
<br>
</div>
<div id="m_2178720727154324715appendonsend"></div>
<div style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
Saludos</div>
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<br>
</div>
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Pablo</div>
<hr style="display:inline-block;width:98%">
<div id="m_2178720727154324715divRplyFwdMsg" dir="ltr"><span style="font-family:Calibri,sans-serif;font-size:11pt;color:rgb(0,0,0)"><b>De:</b> Wien <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">wien-bounces@zeus.theochem.tuwien.ac.at</a>> en nombre de Lyudmila Dobysheva via Wien <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">wien@zeus.theochem.tuwien.ac.at</a>><br>
<b>Enviado:</b> sábado, 9 de marzo de 2024 08:30 a. m.<br>
<b>Para:</b> <a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">wien@zeus.theochem.tuwien.ac.at</a> <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">wien@zeus.theochem.tuwien.ac.at</a>><br>
<b>Cc:</b> Lyudmila Dobysheva <<a href="mailto:lyuka17@mail.ru" target="_blank" rel="noreferrer">lyuka17@mail.ru</a>><br>
<b>Asunto:</b> Re: [Wien] Graphene + M</span>
<div> </div>
</div>
<div><span style="font-size:11pt">08.03.2024 21:26, delamora wrote:<br>
> I am trying to add atoms on top of graphene.<br>
> Since it is a weak bond I need to use Non Local Van der Waals functional<br>
> so I add Grafeno-M.innlvdw<br>
> and run<br>
> nohup run -p -nlvdw -NI &<br>
> and then<br>
> nohup run -p -nlvdw -NI -min -fc 1 &<br>
> What happens is that the forces start to increase, so I run<br>
> nohup run -p -nlvdw -NI &<br>
> and when I run<br>
> nohup run -p -nlvdw -NI -min -fc 1 &<br>
> the forces are small again, but they increase again, and so on.<br>
<br>
It's not quite clear: forces start to increase and move the atom further<br>
from the atomic plain of carbon?<br>
What happens next? There should be a minimum force in the center between<br>
the planes and the second=third place close to the plane. Or the atom<br>
tends to enter the carbon plane?<br>
What is distance between the planes?<br>
Where is the starting position of the added atom?<br>
I'd start from usual calculation, without nlvdw. And then repeat with nlvdw.<br>
<br>
Best wishes<br>
Lyudmila Dobysheva<br>
------------------<br>
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</blockquote></div>