<div dir="ltr">Dear Chn<div><br></div><div>Apart from the size of the cell that could give you some trouble, the problem is the keyword</div><div><br></div><div>CHARGE 1</div><div><br></div><div>that you added in the &DFT section, meaning that you are simulating a charged system. Removing that would work.</div><div><br></div><div>Indeed in the output we see:</div><div><br></div><div>
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<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>Hirshfeld Charges</span></p>
<p class="p2"><span class="s1"></span><br></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>#Atom<span class="Apple-converted-space"> </span>Element<span class="Apple-converted-space"> </span>Kind<span class="Apple-converted-space"> </span>Ref Charge <span class="Apple-converted-space"> </span>Population<span class="Apple-converted-space"> </span>Net charge</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>1 <span class="Apple-converted-space"> </span>Pt <span class="Apple-converted-space"> </span>1<span class="Apple-converted-space"> </span>18.000 <span class="Apple-converted-space"> </span>17.750 <span class="Apple-converted-space"> </span>0.250</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>2 <span class="Apple-converted-space"> </span>Pt <span class="Apple-converted-space"> </span>1<span class="Apple-converted-space"> </span>18.000 <span class="Apple-converted-space"> </span>17.750 <span class="Apple-converted-space"> </span>0.250</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>3 <span class="Apple-converted-space"> </span>Pt <span class="Apple-converted-space"> </span>1<span class="Apple-converted-space"> </span>18.000 <span class="Apple-converted-space"> </span>17.750 <span class="Apple-converted-space"> </span>0.250</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>4 <span class="Apple-converted-space"> </span>Pt <span class="Apple-converted-space"> </span>1<span class="Apple-converted-space"> </span>18.000 <span class="Apple-converted-space"> </span>17.750 <span class="Apple-converted-space"> </span>0.250</span></p>
<p class="p2"><span class="s1"></span><br></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>Total Charge<span class="Apple-converted-space"> </span>1.000</span></p><p class="p1"><span class="s1"><br></span></p><p class="p1"><span class="s1"><br></span></p><p class="p1"><span class="s1"><br></span></p></div><div><br></div><div><br></div><div>Also not necessary is the constraint on the position of one atom that you have in the optimization section.</div><div>In general you should also vary the cell volume and find what is the equilibrium volume for the PBE functional.</div><div>Hope this helps</div><div><br></div><div>Daniele</div><div><br></div><div><br>On Wednesday, August 28, 2019 at 10:43:05 AM UTC+2, Chn wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Dear experts in CP2K,<br><br>I am a learner of CP2K package and I am really thankful if my naive question can be explained.<div>I tried to do geometry optimization toward Pt bulk or Pt(111) by set the keyword "RUN_TYPE" as GEO_OPT and the *.inp file was referred to the exercises "Adsorption of acetylene on an intermetallic surface" about PdGa at CP2K website. But when the calculation done after several hours, I found that the atoms in cell distorted seriously. I think it should be obvious incorrect but I have no idea about how to fix it. Many thanks in advance.<div>The imported .xyz was prepared by using materials studio and VESTA. I have tried to use larger supercell (3*3*3) or to set the keyword "MULTIPLE_UNIT_CELL" as 3 3 3 and tried to optimize other structures like TiO2 but no use..is it that the cell I used still too small?</div><div>The attachments were the input files I used.<br></div><div><br></div><div>Regards,</div><div>chn</div><p style="text-align:center;clear:both"><a style="clear:left;margin-bottom:1em;float:left;margin-right:1em"><img src="https://groups.google.com/group/cp2k/attach/3b8e602657d89/o.png?part=0.5&view=1&authuser=0" alt="o.png" width="200" height="174" border="0"></a><a style="margin-left:1em;margin-right:1em"><img src="https://groups.google.com/group/cp2k/attach/3b8e602657d89/d.png?part=0.6&view=1&authuser=0" alt="d.png" width="200" height="198" border="0"></a></p><div><br></div></div></div></blockquote></div></div>