<div dir="ltr">Hi,<div><br></div><div>I was approaching convergence for the low spin case in 400 steps changing the ALPHA parameter above to 0.02 with energy differences between SCF iterations down to 1e-5 Ha. For the high spin case, you'll need to improve the quality of your initial guess, else it will take even more cycles to converge. For that you can add the MAGNETIZATION keyword in &KIND for the relevant atoms. The combination of the ATOMIC guess with the high multiplicity causes your system's magnetic moment to fluctuate pretty wildly initially, contributing to the very slow convergence behavior you're seeing.</div><div><br></div><div>-T</div><div><br><br>On Wednesday, November 13, 2019 at 3:23:51 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 Travis,<div><br></div><div>I have tried your recommended DIAG method for my system. But unfortunately it failed. Even though I changed EPS_SCF 1e-05 and MAX_SCF 400, it's hard to converge. The energy change seems to be very large (1E0~1E-1) and the 'Convergence' also is a large number during the SCF WAVEFUNCTION OPTIMIZATION progress. How can I solve this problem?</div><div><br></div><div>Yours,</div><div><br></div><div>Xiao-kun</div><div><br></div><div><br>在 2019年11月10日星期日 UTC+8上午4:35:22，Travis写道：<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><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 style="background-color:rgb(250,250,250);border-color:rgb(187,187,187);border-style:solid;border-width:1px"><code><div><span style="color:rgb(0,0,0)"><span style="color:#000"> </span></span><span style="color:rgb(102,102,0)"><span style="color:#660">&</span></span><span style="color:rgb(0,0,0)"><span style="color:#000">SCF<br> EPS_SCF </span></span><span style="color:rgb(0,102,102)"><span style="color:#066">1e-06</span></span><span style="color:rgb(0,0,0)"><span style="color:#000"><br> MAX_SCF </span></span><span style="color:rgb(0,102,102)"><span style="color:#066">200</span></span><span style="color:rgb(0,0,0)"><span style="color:#000"><br> SCF_GUESS RESTART<br> ADDED_MOS </span></span><span style="color:rgb(0,102,102)"><span style="color:#066">200</span></span><span style="color:rgb(0,0,0)"><span style="color:#000"><br> </span></span><span style="color:rgb(102,102,0)"><span style="color:#660">&</span></span><span style="color:rgb(0,0,0)"><span style="color:#000">OUTER_SCF F</span></span><span style="color:rgb(0,0,0)"><span style="color:#000"><br> </span></span><span style="color:rgb(102,102,0)"><span style="color:#660">&</span></span><span style="color:rgb(0,0,136)"><span style="color:#008">END</span></span><span style="color:rgb(0,0,0)"><span style="color:#000"> OUTER_SCF<br> </span></span><span style="color:rgb(102,102,0)"><span style="color:#660">&</span></span><span style="color:rgb(0,0,0)"><span style="color:#000">SMEAR T<br> METHOD FERMI_DIRAC<br> ELECTRONIC_TEMPERATURE </span></span><span style="color:rgb(0,102,102)"><span style="color:#066">3.0000000000000000E+02</span></span><span style="color:rgb(0,0,0)"><span style="color:#000"><br> </span></span><span style="color:rgb(102,102,0)"><span style="color:#660">&</span></span><span style="color:rgb(0,0,136)"><span style="color:#008">END</span></span><span style="color:rgb(0,0,0)"><span style="color:#000"> SMEAR<br> </span></span><span style="color:rgb(102,102,0)"><span style="color:#660">&</span></span><span style="color:rgb(0,0,0)"><span style="color:#000">MIXING T<br> METHOD BROYDEN_MIXING<br> ALPHA </span></span><span style="color:rgb(0,102,102)"><span style="color:#066">4.0000000000000002E-01</span></span><span style="color:rgb(0,0,0)"><span style="color:#000"><br> BETA </span></span><span style="color:rgb(0,102,102)"><span style="color:#066">1.5000000000000000E+00</span></span><span style="color:rgb(0,0,0)"><span style="color:#000"><br> NMIXING </span></span><span style="color:rgb(0,102,102)"><span style="color:#066">5</span></span><span style="color:rgb(0,0,0)"><span style="color:#000"><br> NBUFFER </span></span><span style="color:rgb(0,102,102)"><span style="color:#066">8</span></span><span style="color:rgb(0,0,0)"><span style="color:#000"><br> </span></span><span style="color:rgb(102,102,0)"><span style="color:#660">&</span></span><span style="color:rgb(0,0,136)"><span style="color:#008">END</span></span><span style="color:rgb(0,0,0)"><span style="color:#000"> MIXING<br> </span></span><span style="color:rgb(102,102,0)"><span style="color:#660">&</span></span><span style="color:rgb(0,0,136)"><span style="color:#008">END</span></span><span style="color:rgb(0,0,0)"><span style="color:#000"> SCF</span></span><span style="color:#000"><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></blockquote></div></div></blockquote></div></div>