<div dir="ltr">Hello,<div><br></div><div>I had similar problems starting CP2K with ASE earlier this summer. I will attach an example of geometric optimization for a slab, I hope it helps. You need to copy paste a large portion of your cp2k input file in your python script, because ASE does not provide all the input parameters you will need to perform geo_opt. Please find an example attached below.</div><div><br></div><div>Cheers,</div><div><br></div><div>Hasan.</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Aug 4, 2020 at 1:16 AM Maxime Van den Bossche <<a href="mailto:maxime.cp....@gmail.com">maxime.cp....@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div>Dear Aniruddha,</div><div><br></div><div>Since you haven't provided a minimal example, nor the error message you're getting</div><div>from ASE or CP2K, I haven't looked into debugging the (bulky) example you sent.</div><br><div>But I don't think you can do the geometry optimization in this way. ASE uses the cp2k_shell binary,</div><div>which seems to only perform single-point calculations but not e.g. geometry optimizations.</div><div><br></div><div>The idea behind cp2k_shell is that the 'driver' (in this case ASE) is the one moving the atoms</div><div>around, and what CP2K does is e.g. calculating the energy and the gradients for a given geometry.<br></div><div><br></div><div>Here is a minimal example of a geometry optimization, and you can work your way up</div><div>from there:</div><div><br></div><div><div style="background-color:rgb(250,250,250);border-color:rgb(187,187,187);border-style:solid;border-width:1px"><code><div><div><span style="color:rgb(0,0,136)">from</span><span style="color:rgb(0,0,0)"> ase</span><span style="color:rgb(102,102,0)">.</span><span style="color:rgb(0,0,0)">build </span><span style="color:rgb(0,0,136)">import</span><span style="color:rgb(0,0,0)"> molecule<br></span><span style="color:rgb(0,0,136)">from</span><span style="color:rgb(0,0,0)"> ase</span><span style="color:rgb(102,102,0)">.</span><span style="color:rgb(0,0,0)">calculators</span><span style="color:rgb(102,102,0)">.</span><span style="color:rgb(0,0,0)">cp2k </span><span style="color:rgb(0,0,136)">import</span><span style="color:rgb(0,0,0)"> CP2K<br></span><span style="color:rgb(0,0,136)">from</span><span style="color:rgb(0,0,0)"> ase</span><span style="color:rgb(102,102,0)">.</span><span style="color:rgb(0,0,0)">optimize </span><span style="color:rgb(0,0,136)">import</span><span style="color:rgb(0,0,0)"> BFGS<br><br>atoms </span><span style="color:rgb(102,102,0)">=</span><span style="color:rgb(0,0,0)"> molecule</span><span style="color:rgb(102,102,0)">(</span><span style="color:rgb(0,136,0)">'H2O'</span><span style="color:rgb(102,102,0)">)</span><span style="color:rgb(0,0,0)"><br>atoms</span><span style="color:rgb(102,102,0)">.</span><span style="color:rgb(0,0,0)">center</span><span style="color:rgb(102,102,0)">(</span><span style="color:rgb(0,0,0)">vacuum</span><span style="color:rgb(102,102,0)">=</span><span style="color:rgb(0,102,102)">2.0</span><span style="color:rgb(102,102,0)">)</span><span style="color:rgb(0,0,0)"><br><br>calc </span><span style="color:rgb(102,102,0)">=</span><span style="color:rgb(0,0,0)"> CP2K</span><span style="color:rgb(102,102,0)">(</span><span style="color:rgb(0,0,0)">command</span><span style="color:rgb(102,102,0)">=</span><span style="color:rgb(0,136,0)">'cp2k_shell.sopt'</span><span style="color:rgb(102,102,0)">)</span><span style="color:rgb(0,0,0)"><br>atoms</span><span style="color:rgb(102,102,0)">.</span><span style="color:rgb(0,0,0)">set_calculator</span><span style="color:rgb(102,102,0)">(</span><span style="color:rgb(0,0,0)">calc</span><span style="color:rgb(102,102,0)">)</span><span style="color:rgb(0,0,0)"><br><br>dyn </span><span style="color:rgb(102,102,0)">=</span><span style="color:rgb(0,0,0)"> BFGS</span><span style="color:rgb(102,102,0)">(</span><span style="color:rgb(0,0,0)">atoms</span><span style="color:rgb(102,102,0)">)</span><span style="color:rgb(0,0,0)"><br>dyn</span><span style="color:rgb(102,102,0)">.</span><span style="color:rgb(0,0,0)">run</span><span style="color:rgb(102,102,0)">(</span><span style="color:rgb(0,0,0)">fmax</span><span style="color:rgb(102,102,0)">=</span><span style="color:rgb(0,102,102)">0.05</span><span style="color:rgb(102,102,0)">)</span><span style="color:rgb(0,0,0)"><br></span></div></div></code></div><br></div><div>Best regards,</div><div>Maxime<br></div></div>
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