<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=iso-8859-1">
<style type="text/css" style="display:none;"> P {margin-top:0;margin-bottom:0;} </style>
</head>
<body dir="ltr">
<div class="elementToProof" 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 class="elementToProof" 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 class="elementToProof" 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 class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
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 class="elementToProof"><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 class="elementToProof" 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 class="elementToProof" 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 class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
----------------------------</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);">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 class="elementToProof"><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 class="elementToProof"><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 class="elementToProof"><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">-----------------------------</span></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);">Here are the force of the atom 12 in iterations;</span></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);">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 class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
------------------------------</div>
<div class="elementToProof" 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 class="elementToProof"><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 class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div id="appendonsend"></div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Saludos</div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Pablo</div>
<hr style="display: inline-block; width: 98%;">
<div id="divRplyFwdMsg" dir="ltr"><span style="font-family: Calibri, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);"><b>De:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> en nombre de Lyudmila Dobysheva via Wien <wien@zeus.theochem.tuwien.ac.at><br>
<b>Enviado:</b> sábado, 9 de marzo de 2024 08:30 a. m.<br>
<b>Para:</b> wien@zeus.theochem.tuwien.ac.at <wien@zeus.theochem.tuwien.ac.at><br>
<b>Cc:</b> Lyudmila Dobysheva <lyuka17@mail.ru><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>
<a href="http://ftiudm.ru/content/view/25/103/lang,english/" id="OWA25ce13fc-8444-9df3-94d6-fd1866134d53" class="OWAAutoLink" data-auth="NotApplicable" data-loopstyle="linkonly">http://ftiudm.ru/content/view/25/103/lang,english/</a><br>
Institute of Physics and Technology,<br>
Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci.<br>
426000 Izhevsk Kirov str. 132<br>
Russia<br>
---<br>
Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home)<br>
Skype: lyuka18 (office), lyuka17 (home)<br>
E-mail: lyuka17@mail.ru (office), lyuka17@gmail.com (home)<br>
<br>
_______________________________________________<br>
Wien mailing list<br>
Wien@zeus.theochem.tuwien.ac.at<br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" id="OWA3126dc08-c579-8b18-6f11-528ddaaf7df0" class="OWAAutoLink" data-auth="NotApplicable" data-loopstyle="linkonly">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" id="OWAd2482f58-8726-b785-d990-ccfc04a14bf5" class="OWAAutoLink" data-auth="NotApplicable" data-loopstyle="linkonly">
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a></span></div>
</body>
</html>