[CP2K-user] [CP2K:19825] Re: Problems in `GEO_OPT` of FeS (Mackinawite) Slab

[Ardalan Hayatifar]

Thanks for your comment. I have been trying `PERIODIC XYZ` or `PERIODIC XY` 
and that doesn't fix it either. 
Having more layers also shows the same behavior.

On Friday, January 26, 2024 at 12:46:41 PM UTC-6 Станислав Бачурин wrote:

> *** 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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