[CP2K-user] [CP2K:19764] Ru slab optimization

[Lakshmi Anil]

Thank you, Lucas. I will make changes to my input and will try to run the
simulation.

Kind regards,
Lkahsmi.

On Tue, Jan 16, 2024 at 10:45 PM Lucas Lodeiro <elunicolomo at gmail.com>
wrote:

> Hi,
>
> recently I worked with the same system without problems, so I guess the
> problems are in the input. As I see, there are two main errors. First an
> EPS_SCF 1.0E-3 it is completely useless, your wavefunction neither the
> energy are converged at all, so the computed forces are completely wrong.
> As a general rule I use an EPS_SCF value equal to the square root of
> EPS_DEFAULT, and usually I reduce the EPS_DEFAULT value from the default
> one (1.0E-10) to 1.0E-12.
> Secondly, your cell is ill defined. Ru(0001) is hexagonal shaped so there
> is a 120° between A and B vectors, and your input corresponds to a square
> one.
>
> Also there are some issues in your computation: You use UKS in a non
> magnetic material, which enhances the computational time a lot, use RKS
> instead. The wavefunction guess is atomic for all geometries, it is better
> to use the converged one from the last geometry computed to save time.
> As advice, maybe you need to use more layers, I use 8 layers and
> everything works pretty well. Also for converged results using a bigger
> surface, you used a 4x4 surface, in my benchmark I found 6x6 is better. But
> obviously this enhance the computation time... Your vacuum (around 20
> Angstroem) is enough for non charged and polarized surfaces.
>
> Regards - Lucas Lodeiro
>
> El mar, 16 ene 2024 a las 17:52, Lakshmi Anil (<lakshmianil967 at gmail.com>)
> escribió:
>
>> Dear all,
>> I was trying to do geometry optimization of the 4x4 slab model of
>> Ru(0001). The job was completed within 3 hours. Unfortunately, the slab
>> structure distorts. One row of atoms from the top and bottom layers is
>> moved to the middle layers. I also tried to do optimization by increasing
>> the vacuum but the result was in the same way. Could anyone please help me
>> how to resolve this problem? I am also attaching the input and output files
>> of the optimization.
>>
>> --
>> You received this message because you are subscribed to the Google Groups
>> "cp2k" group.
>> To unsubscribe from this group and stop receiving emails from it, send an
>> email to cp2k+unsubscribe at googlegroups.com.
>> To view this discussion on the web visit
>> https://groups.google.com/d/msgid/cp2k/5d803f4b-9b13-44ea-81c8-9c0d4cc9814bn%40googlegroups.com
>> <https://groups.google.com/d/msgid/cp2k/5d803f4b-9b13-44ea-81c8-9c0d4cc9814bn%40googlegroups.com?utm_medium=email&utm_source=footer>
>> .
>>
> --
> You received this message because you are subscribed to the Google Groups
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an
> email to cp2k+unsubscribe at googlegroups.com.
> To view this discussion on the web visit
> https://groups.google.com/d/msgid/cp2k/CAOFT4PJY3WN0tEGjTLu7tAmgsmvByo6gftogjS0bjvrKnWnt2w%40mail.gmail.com
> <https://groups.google.com/d/msgid/cp2k/CAOFT4PJY3WN0tEGjTLu7tAmgsmvByo6gftogjS0bjvrKnWnt2w%40mail.gmail.com?utm_medium=email&utm_source=footer>
> .
>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/CAJJcRgXeg_4hTpBy5WmfuYiUoKED76FMRW_bYGrMt2br3zxirg%40mail.gmail.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20240116/6c244c2d/attachment-0001.htm>