A structure optimization of a magnetic structure with several TM atoms
may take many iterations.
You should probably start out with a normal
runsp -fc 2 -orb -p -i 80 (it may not converge in 40 cycles ?).
Then inspect the forces. How large are they ? If they are larger than 5
mRy/bohr, it is probably worth to optimize the structure and you restart
the runsp command using -min
After a couple of cycles investigate :ENE and :FR
both quantities should go down slowly, but expect jumps, etc.
As I said before, it may take even a couple of 100 cycles in a bad case.
Am 11.03.2024 um 04:51 schrieb delamora:
Dear WIEN2k community,
I am working a
ABNiO_4
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.
***nohup runsp -orb -min -fc 1 -p -NI &
In this case I also see oscillations of the forces.
Here are the forces of the last iteration;
----------------------------
ABNiO4.scf::FGL001: 1.ATOM 0.000000000 0.000000000
89.369305586 total forces
ABNiO4.scf::FGL002: 2.ATOM 0.000000000 0.000000000
-253.427240886 total forces
ABNiO4.scf::FGL003: 3.ATOM 0.000000000 0.000000000
32.087849035 total forces
ABNiO4.scf::FGL004: 4.ATOM 0.000000000 0.000000000
99.761608403 total forces
ABNiO4.scf::FGL005: 5.ATOM 0.000000000 0.000000000
-120.437642031 total forces
ABNiO4.scf::FGL006: 6.ATOM 0.000000000 0.000000000
23.840739934 total forces
ABNiO4.scf::FGL007: 7.ATOM 0.000000000 0.000000000
-60.926691968 total forces
ABNiO4.scf::FGL008: 8.ATOM 0.000000000 0.000000000
22.195104724 total forces
ABNiO4.scf::FGL009: 9.ATOM 0.000000000 0.000000000
20.766471668 total forces
ABNiO4.scf::FGL010: 10.ATOM 0.000000000 0.000000000
-5.722578633 total forces
ABNiO4.scf::FGL011: 11.ATOM 0.000000000 0.000000000
14.621551816 total forces
ABNiO4.scf::FGL012: 12.ATOM 0.000000000 0.000000000
153.431946551 total forces
-----------------------------
Here are the force of the atom 12 in iterations;
ABNiO4.scf::FGL012: 12.ATOM 0.000000000 0.000000000
-64.465764131 total forces
ABNiO4.scf::FGL012: 12.ATOM 0.000000000 0.000000000
-41.781609892 total forces
ABNiO4.scf::FGL012: 12.ATOM 0.000000000 0.000000000
-27.247532095 total forces
ABNiO4.scf::FGL012: 12.ATOM 0.000000000 0.000000000
31.011050339 total forces
ABNiO4.scf::FGL012: 12.ATOM 0.000000000 0.000000000
24.821461776 total forces
ABNiO4.scf::FGL012: 12.ATOM 0.000000000 0.000000000
-7.745121027 total forces
ABNiO4.scf::FGL012: 12.ATOM 0.000000000 0.000000000
-12.782219090 total forces
ABNiO4.scf::FGL012: 12.ATOM 0.000000000 0.000000000
24.338729371 total forces
ABNiO4.scf::FGL012: 12.ATOM 0.000000000 0.000000000
-3.622094674 total forces
ABNiO4.scf::FGL012: 12.ATOM 0.000000000 0.000000000
-13.464840283 total forces
ABNiO4.scf::FGL012: 12.ATOM 0.000000000 0.000000000
-44.338512354 total forces
ABNiO4.scf::FGL012: 12.ATOM 0.000000000 0.000000000
-43.360101483 total forces
ABNiO4.scf::FGL012: 12.ATOM 0.000000000 0.000000000
-42.603280808 total forces
ABNiO4.scf::FGL012: 12.ATOM 0.000000000 0.000000000
-78.672058990 total forces
------------------------------
As it can be seen the system the ninimization does not seems to work,
the forces oscilate.
In this case, compared with the "Graphene + M" case, there are no Van
der Waals forces.
Saludos
Pablo
------------------------------------------------------------------------
*De:* Wien <wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de
Lyudmila Dobysheva via Wien <wien@zeus.theochem.tuwien.ac.at>
*Enviado:* sábado, 9 de marzo de 2024 08:30 a. m.
*Para:* wien@zeus.theochem.tuwien.ac.at <wien@zeus.theochem.tuwien.ac.at>
*Cc:* Lyudmila Dobysheva <lyuk...@mail.ru>
*Asunto:* Re: [Wien] Graphene + M
08.03.2024 21:26, delamora wrote:
I am trying to add atoms on top of graphene.
Since it is a weak bond I need to use Non Local Van der Waals functional
so I add Grafeno-M.innlvdw
and run
nohup run -p -nlvdw -NI &
and then
nohup run -p -nlvdw -NI -min -fc 1 &
What happens is that the forces start to increase, so I run
nohup run -p -nlvdw -NI &
and when I run
nohup run -p -nlvdw -NI -min -fc 1 &
the forces are small again, but they increase again, and so on.
It's not quite clear: forces start to increase and move the atom further
from the atomic plain of carbon?
What happens next? There should be a minimum force in the center between
the planes and the second=third place close to the plane. Or the atom
tends to enter the carbon plane?
What is distance between the planes?
Where is the starting position of the added atom?
I'd start from usual calculation, without nlvdw. And then repeat with nlvdw.
Best wishes
Lyudmila Dobysheva
------------------
http://ftiudm.ru/content/view/25/103/lang,english/
<http://ftiudm.ru/content/view/25/103/lang,english/>
Institute of Physics and Technology,
Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci.
426000 Izhevsk Kirov str. 132
Russia
---
Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home)
Skype: lyuka18 (office), lyuka17 (home)
E-mail: lyuk...@mail.ru (office), lyuk...@gmail.com (home)
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
<http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html>
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
--
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.bl...@tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at
-------------------------------------------------------------------------
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
