<div dir="ltr">Hi,<div><br></div><div>For high spin materials like this, I recommend switching away from the OT method. Sometimes the combination of high spin and use of GGAs makes your system half-metallic.</div><div><br></div><div><div class="prettyprint" style="background-color: rgb(250, 250, 250); border-color: rgb(187, 187, 187); border-style: solid; border-width: 1px; overflow-wrap: break-word;"><code class="prettyprint"><div class="subprettyprint"><span style="color: rgb(0, 0, 0);"><span style="color: #000;" class="styled-by-prettify"> </span></span><span style="color: rgb(102, 102, 0);"><span style="color: #660;" class="styled-by-prettify">&</span></span><span style="color: rgb(0, 0, 0);"><span style="color: #000;" class="styled-by-prettify">SCF<br> EPS_SCF </span></span><span style="color: rgb(0, 102, 102);"><span style="color: #066;" class="styled-by-prettify">1e-06</span></span><span style="color: rgb(0, 0, 0);"><span style="color: #000;" class="styled-by-prettify"><br> MAX_SCF </span></span><span style="color: rgb(0, 102, 102);"><span style="color: #066;" class="styled-by-prettify">200</span></span><span style="color: rgb(0, 0, 0);"><span style="color: #000;" class="styled-by-prettify"><br> SCF_GUESS RESTART<br> ADDED_MOS </span></span><span style="color: rgb(0, 102, 102);"><span style="color: #066;" class="styled-by-prettify">200</span></span><span style="color: rgb(0, 0, 0);"><span style="color: #000;" class="styled-by-prettify"><br> </span></span><span style="color: rgb(102, 102, 0);"><span style="color: #660;" class="styled-by-prettify">&</span></span><span style="color: rgb(0, 0, 0);"><span style="color: #000;" class="styled-by-prettify">OUTER_SCF F</span></span><span style="color: rgb(0, 0, 0);"><span style="color: #000;" class="styled-by-prettify"><br> </span></span><span style="color: rgb(102, 102, 0);"><span style="color: #660;" class="styled-by-prettify">&</span></span><span style="color: rgb(0, 0, 136);"><span style="color: #008;" class="styled-by-prettify">END</span></span><span style="color: rgb(0, 0, 0);"><span style="color: #000;" class="styled-by-prettify"> OUTER_SCF<br> </span></span><span style="color: rgb(102, 102, 0);"><span style="color: #660;" class="styled-by-prettify">&</span></span><span style="color: rgb(0, 0, 0);"><span style="color: #000;" class="styled-by-prettify">SMEAR T<br> METHOD FERMI_DIRAC<br> ELECTRONIC_TEMPERATURE </span></span><span style="color: rgb(0, 102, 102);"><span style="color: #066;" class="styled-by-prettify">3.0000000000000000E+02</span></span><span style="color: rgb(0, 0, 0);"><span style="color: #000;" class="styled-by-prettify"><br> </span></span><span style="color: rgb(102, 102, 0);"><span style="color: #660;" class="styled-by-prettify">&</span></span><span style="color: rgb(0, 0, 136);"><span style="color: #008;" class="styled-by-prettify">END</span></span><span style="color: rgb(0, 0, 0);"><span style="color: #000;" class="styled-by-prettify"> SMEAR<br> </span></span><span style="color: rgb(102, 102, 0);"><span style="color: #660;" class="styled-by-prettify">&</span></span><span style="color: rgb(0, 0, 0);"><span style="color: #000;" class="styled-by-prettify">MIXING T<br> METHOD BROYDEN_MIXING<br> ALPHA </span></span><span style="color: rgb(0, 102, 102);"><span style="color: #066;" class="styled-by-prettify">4.0000000000000002E-01</span></span><span style="color: rgb(0, 0, 0);"><span style="color: #000;" class="styled-by-prettify"><br> BETA </span></span><span style="color: rgb(0, 102, 102);"><span style="color: #066;" class="styled-by-prettify">1.5000000000000000E+00</span></span><span style="color: rgb(0, 0, 0);"><span style="color: #000;" class="styled-by-prettify"><br> NMIXING </span></span><span style="color: rgb(0, 102, 102);"><span style="color: #066;" class="styled-by-prettify">5</span></span><span style="color: rgb(0, 0, 0);"><span style="color: #000;" class="styled-by-prettify"><br> NBUFFER </span></span><span style="color: rgb(0, 102, 102);"><span style="color: #066;" class="styled-by-prettify">8</span></span><span style="color: rgb(0, 0, 0);"><span style="color: #000;" class="styled-by-prettify"><br> </span></span><span style="color: rgb(102, 102, 0);"><span style="color: #660;" class="styled-by-prettify">&</span></span><span style="color: rgb(0, 0, 136);"><span style="color: #008;" class="styled-by-prettify">END</span></span><span style="color: rgb(0, 0, 0);"><span style="color: #000;" class="styled-by-prettify"> MIXING<br> </span></span><span style="color: rgb(102, 102, 0);"><span style="color: #660;" class="styled-by-prettify">&</span></span><span style="color: rgb(0, 0, 136);"><span style="color: #008;" class="styled-by-prettify">END</span></span><span style="color: rgb(0, 0, 0);"><span style="color: #000;" class="styled-by-prettify"> SCF</span></span><span style="color: #000;" class="styled-by-prettify"><br></span></div></code></div><br></div><div>-T</div><div><br></div><div><br>On Friday, November 8, 2019 at 11:40:34 AM UTC-5, Xiaokun wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Hi，everyone！<div><br></div><div>I am new one to CP2K and I am doing a Geo-optimization in a MOF. In the input file, I use the OT method, constrain the most atomes obtained from the experiment and relax the NO3- in the MOF cell. I want to find the resonable positions of the NO3- , cause the experiment cannot sure where NO3- it is. And there seems to some errors in my output file. The energy changes abnomally in a scf. Did I set some keywords wrong？Can anyone give me some suggestions about my claculation? Attached are my input and output files. Thank you.</div><div><br></div><div>Best wishes.</div><div><br></div><div>Xiao-kun<br><div> </div></div></div></blockquote></div></div>