[CP2K-user] [CP2K:19824] Re: Problems in `GEO_OPT` of FeS (Mackinawite) Slab

[Станислав Бачурин]

*** WARNING in pw_env_methods.F:738 :: The selected periodicities in the 
*** *** sections &CELL and &POISSON do not match *** You set periodicity to 
None, but use the periodic Poisson solver. Try wavelet or switch to 
Periodic in your Cell's settings.
пятница, 26 января 2024 г. в 21:38:47 UTC+3, Ardalan Hayatifar: 

> I am using CP2K version 2023.2. I want to perform `GEO_OPT`on FeS layers 
> that I have made using Pymatgen. I am using .cif file from published data.
>
> *Input File:*
>
> Note: `MAX_SCF` set to 100 results in the same behavior.
>
> (attached)
>
> *Problem:*
>
> This is a convergence problem. Upon visualization I can see that things 
> get closer than they should and the system acts crazy.
>
> *Pictures:*
>
> Initial:
>
> [image: Screen Shot 2024-01-26 at 10.46.20 AM.png]
>
>
> After some SCF cycels:
>
> [image: Screen Shot 2024-01-26 at 10.46.45 AM.png]
>
> Another representation:
>
> [image: Screen Shot 2024-01-26 at 10.10.58 AM.png]
>
> (shown atoms distance ~1A!)
>
> *What I’ve tried:*
>
>
> - I have changed the slab size in X and Y directions to remove size 
> effects. Tried dimensions that are at least 1X1 A and 1.8 X1.8 A dimensions 
> - all while having 15 A vacuum in Z
>
> - I have monitored the input file for close contacts using 
> `CHECK_INTERATOMIC_DISTANCES 1`. There are no pair-wise distances below 2.5 
> A.
>
> - PBC effects: I have tried adding 1 A to cell dimensions `ABC` to again 
> eliminate possible overlaps, but the behavior persists.
>
> - I have tried higher cutoff values (e.g. 1200).
>
> - I have tried writing the input so that it uses a `.xyz` file instead of 
> PyCP2K-ASE format and that doesn’t change anything.
>
> - Centering the solid layer using `&CENTER_COORDINATES` also did not help.
>
>
> At this point I’d like to ask for any help or suggestions. It it possible 
> that my parameters are wrong?
>
>
> Thanks in advance for your time.
>
>
>
>

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