<div dir="ltr"><div>Hi</div><div><br></div><div>HKUST-1 has a reasonable gap, and you may use &OT instead of direct diagonalization to converge SCF. Please try to replace the whole &SCF subsection of your input with the following:</div><div><br></div><div> &SCF<br> EPS_SCF 1.000E-06<br> SCF_GUESS RESTART<br> MAX_SCF 20<br> &OT T<br> MINIMIZER DIIS<br> PRECONDITIONER FULL_ALL<br> &END OT<br> &OUTER_SCF T<br> EPS_SCF 1.000E-06<br> MAX_SCF 10<br> &END OUTER_SCF<br> &END SCF</div><div><br></div><div>Please also note HKUST-1 is a magnetic system. If you don't specify MULTIPLICITY and/or &BS subsection in your input, your calculation will most likely converge to a closed-shell singlet state, which is not the ground state of HKUST-1. The triplet/ferromagnetic state, which is slightly higher in energy than the antiferromagnetic ground state, can be obtained by setting the MULTIPLICITY keyword properly. To get the antiferromagnetic ground state, you will need to set the &BS subsection in &KIND section for the two types of copper atoms.</div><div><br></div><div>SL</div><div><br></div></div><div class="gmail_extra"><br><div class="gmail_quote">On 15 September 2015 at 10:04, Chris Campbell <span dir="ltr"><<a href="mailto:chris...@gmail.com" target="_blank">chris...@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Hello CP2k Group,<div><br></div><div>Should first state that I am new the DFT field.</div><div><br></div><div>Had a query on which mixing procedure to selected to be applied to the density matrix.<em style="color:rgb(0,0,0);font-family:"Times New Roman";font-size:medium"> </em> I have selected the <span style="color:rgb(0,0,0);text-transform:uppercase;font-family:monospace">BROYDEN_MIXING_NEW </span>method in my system but without much basis for this other than I observed the first version of the method being selected in the cp2k tutorial.</div><div><br></div><div>Could someone please advise me on the suitability of this mixing method for my system or suggest possible reading material on this topic.</div><div><br></div><div>The system I am modelling is the geometry optimization of the MOF HKUST-1, my cell is 156 atoms made up of copper, carbon, oxygen and hydrogen. I will be using the m06-l functional.</div><div>Currently my single energy point calculations are converging. </div><div><br></div><div>Any information would be greatly appreciated,</div><div>Chris</div><div><br></div><div>Also, apologies if this amount of information is insufficient for my query and will happily add additional if needed.</div></div><span class="HOEnZb"><font color="#888888">
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