Thanks for your comment. I have been trying `PERIODIC XYZ` or `PERIODIC XY` and that doesn't fix it either. <br />Having more layers also shows the same behavior.<br /><br /><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, January 26, 2024 at 12:46:41 PM UTC-6 Станислав Бачурин wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><span style="display:block;font-family:"Courier New",Courier,monospace,arial,sans-serif;margin:0px;color:rgb(0,0,0)">*** 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.</span><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">пятница, 26 января 2024 г. в 21:38:47 UTC+3, Ardalan Hayatifar: <br></div></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<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="https://groups.google.com/group/cp2k/attach/33366aeb3f013/Screen%20Shot%202024-01-26%20at%2010.46.20%20AM.png?part=0.5&view=1"><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="https://groups.google.com/group/cp2k/attach/33366aeb3f013/Screen%20Shot%202024-01-26%20at%2010.46.45%20AM.png?part=0.1&view=1"><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="https://groups.google.com/group/cp2k/attach/33366aeb3f013/Screen%20Shot%202024-01-26%20at%2010.10.58%20AM.png?part=0.2&view=1"><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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