Re: [Wien] ABNiO_4

2024-03-16 Thread delamora
Thank you Professor Marks and Professor Blaha,
A mentioned before I ran these two systems
--
Graphene + M
ABNiO4
--
but this time I ran them
First without "-min"
then with "-min"
--
For
Graphene + M
it took many cycles, but  it finally converged.
The same for
ABNiO4
but it took many more cycles, more than 500, fortunately it took 1 min each 
cycle
This time the forces did nor oscillate.

Pablo

De: Wien  en nombre de Peter Blaha 



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.

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Re: [Wien] ABNiO_4

2024-03-11 Thread Peter Blaha
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                 0.0     0.0 
    89.369305586 total forces
ABNiO4.scf::FGL002:   2.ATOM                 0.0     0.0 
  -253.427240886 total forces
ABNiO4.scf::FGL003:   3.ATOM                 0.0     0.0 
    32.087849035 total forces
ABNiO4.scf::FGL004:   4.ATOM                 0.0     0.0 
    99.761608403 total forces
ABNiO4.scf::FGL005:   5.ATOM                 0.0     0.0 
  -120.437642031 total forces
ABNiO4.scf::FGL006:   6.ATOM                 0.0     0.0 
    23.840739934 total forces
ABNiO4.scf::FGL007:   7.ATOM                 0.0     0.0 
   -60.926691968 total forces
ABNiO4.scf::FGL008:   8.ATOM                 0.0     0.0 
    22.195104724 total forces
ABNiO4.scf::FGL009:   9.ATOM                 0.0     0.0 
    20.766471668 total forces
ABNiO4.scf::FGL010:  10.ATOM                 0.0     0.0 
    -5.722578633 total forces
ABNiO4.scf::FGL011:  11.ATOM                 0.0     0.0 
    14.621551816 total forces
ABNiO4.scf::FGL012:  12.ATOM                 0.0     0.0 
   153.431946551 total forces

-
Here are the force of the atom 12 in iterations;
ABNiO4.scf::FGL012:  12.ATOM                 0.0     0.0 
   -64.465764131 total forces
ABNiO4.scf::FGL012:  12.ATOM                 0.0     0.0 
   -41.781609892 total forces
ABNiO4.scf::FGL012:  12.ATOM                 0.0     0.0 
   -27.247532095 total forces
ABNiO4.scf::FGL012:  12.ATOM                 0.0     0.0 
    31.011050339 total forces
ABNiO4.scf::FGL012:  12.ATOM                 0.0     0.0 
    24.821461776 total forces
ABNiO4.scf::FGL012:  12.ATOM                 0.0     0.0 
    -7.745121027 total forces
ABNiO4.scf::FGL012:  12.ATOM                 0.0     0.0 
   -12.782219090 total forces
ABNiO4.scf::FGL012:  12.ATOM                 0.0     0.0 
    24.338729371 total forces
ABNiO4.scf::FGL012:  12.ATOM                 0.0     0.0 
    -3.622094674 total forces
ABNiO4.scf::FGL012:  12.ATOM                 0.0     0.0 
   -13.464840283 total forces
ABNiO4.scf::FGL012:  12.ATOM                 0.0     0.0 
   -44.338512354 total forces
ABNiO4.scf::FGL012:  12.ATOM                 0.0     0.0 
   -43.360101483 total forces
ABNiO4.scf::FGL012:  12.ATOM                 0.0     0.0 
   -42.603280808 total forces
ABNiO4.scf::FGL012:  12.ATOM                 0.0     0.0 
   -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  en nombre de 
Lyudmila Dobysheva via Wien 

*Enviado:* sábado, 9 de marzo de 2024 08:30 a. m.
*Para:* wien@zeus.theochem.tuwien.ac.at 
*Cc:* Lyudmila Dobysheva 
*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 

Re: [Wien] ABNiO_4

2024-03-10 Thread Laurence Marks
As I said before, please read the guide. You are jumping to conclusions.

Also, the forces by themselves are not meaningful. What is going on with
the positions, calm, pw residues.

---
Professor Laurence Marks (Laurie)
www.numis.northwestern.edu
https://scholar.google.com/citations?user=zmHhI9gJ=en
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi

On Mon, Mar 11, 2024, 11:52 delamora  wrote:

> Dear WIEN2k community,
> I am working a
> ABNiO4
>
> 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 0.0 0.0
>  89.369305586 total forces
> ABNiO4.scf::FGL002:   2.ATOM 0.0 0.0
>  -253.427240886 total forces
> ABNiO4.scf::FGL003:   3.ATOM 0.0 0.0
>  32.087849035 total forces
> ABNiO4.scf::FGL004:   4.ATOM 0.0 0.0
>  99.761608403 total forces
> ABNiO4.scf::FGL005:   5.ATOM 0.0 0.0
>  -120.437642031 total forces
> ABNiO4.scf::FGL006:   6.ATOM 0.0 0.0
>  23.840739934 total forces
> ABNiO4.scf::FGL007:   7.ATOM 0.0 0.0
> -60.926691968 total forces
> ABNiO4.scf::FGL008:   8.ATOM 0.0 0.0
>  22.195104724 total forces
> ABNiO4.scf::FGL009:   9.ATOM 0.0 0.0
>  20.766471668 total forces
> ABNiO4.scf::FGL010:  10.ATOM 0.0 0.0
>  -5.722578633 total forces
> ABNiO4.scf::FGL011:  11.ATOM 0.0 0.0
>  14.621551816 total forces
> ABNiO4.scf::FGL012:  12.ATOM 0.0 0.0
> 153.431946551 total forces
> -
> Here are the force of the atom 12 in iterations;
> ABNiO4.scf::FGL012:  12.ATOM 0.0 0.0
> -64.465764131 total forces
> ABNiO4.scf::FGL012:  12.ATOM 0.0 0.0
> -41.781609892 total forces
> ABNiO4.scf::FGL012:  12.ATOM 0.0 0.0
> -27.247532095 total forces
> ABNiO4.scf::FGL012:  12.ATOM 0.0 0.0
>  31.011050339 total forces
> ABNiO4.scf::FGL012:  12.ATOM 0.0 0.0
>  24.821461776 total forces
> ABNiO4.scf::FGL012:  12.ATOM 0.0 0.0
>  -7.745121027 total forces
> ABNiO4.scf::FGL012:  12.ATOM 0.0 0.0
> -12.782219090 total forces
> ABNiO4.scf::FGL012:  12.ATOM 0.0 0.0
>  24.338729371 total forces
> ABNiO4.scf::FGL012:  12.ATOM 0.0 0.0
>  -3.622094674 total forces
> ABNiO4.scf::FGL012:  12.ATOM 0.0 0.0
> -13.464840283 total forces
> ABNiO4.scf::FGL012:  12.ATOM 0.0 0.0
> -44.338512354 total forces
> ABNiO4.scf::FGL012:  12.ATOM 0.0 0.0
> -43.360101483 total forces
> ABNiO4.scf::FGL012:  12.ATOM 0.0 0.0
> -42.603280808 total forces
> ABNiO4.scf::FGL012:  12.ATOM 0.0 0.0
> -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  en nombre de
> Lyudmila Dobysheva via Wien 
> *Enviado:* sábado, 9 de marzo de 2024 08:30 a. m.
> *Para:* wien@zeus.theochem.tuwien.ac.at 
> *Cc:* Lyudmila Dobysheva 
> *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