<p>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.</p><p>
</p><p><b>Input File:</b></p><p>Note: `MAX_SCF` set to 100 results in the same behavior.</p><p>(attached)</p><p><b>Problem:</b></p><p>This is a convergence problem. Upon visualization I can see that things get closer than they should and the system acts crazy.</p><p><b>Pictures:</b></p><p>Initial:</p><p><img alt="Screen Shot 2024-01-26 at 10.46.20 AM.png" width="213px" height="182px" src="cid:ed438f26-4870-43a3-9dfa-18213aa87ebc" /><br /></p><p><br /></p><p>After some SCF cycels:</p><p><img alt="Screen Shot 2024-01-26 at 10.46.45 AM.png" width="213px" height="169px" src="cid:4393c90c-1f78-4d6b-9267-1d62fc20bd7a" /><br /></p><p>Another representation:</p><p><img alt="Screen Shot 2024-01-26 at 10.10.58 AM.png" width="213px" height="102px" src="cid:9d923e11-906c-4926-a5e2-6d9e64874000" /><br /></p><p>(shown atoms distance ~1A!)</p><p><b>What I’ve tried:</b></p><p><br /></p><p>- 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</p><p>- I have monitored the input file for close contacts using `CHECK_INTERATOMIC_DISTANCES 1`. There are no pair-wise distances below 2.5 A.</p><p>- PBC effects: I have tried adding 1 A to cell dimensions `ABC` to again eliminate possible overlaps, but the behavior persists.</p><p>- I have tried higher cutoff values (e.g. 1200).</p><p>- I have tried writing the input so that it uses a `.xyz` file instead of PyCP2K-ASE format and that doesn’t change anything.</p><p>- Centering the solid layer using `&CENTER_COORDINATES` also did not help.</p><p><br /></p><p>At this point I’d like to ask for any help or suggestions. It it possible that my parameters are wrong?</p><p><br /></p><p>Thanks in advance for your time.</p><p><br /></p><p>
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