<div dir="ltr">I think you have to fix multiplicity.<div> </div><div>I'd think that it would likely be more efficient to relax/perform MD in one spin state, then check whether other spin states were competitive in many cases. This is where it really is annoying that currently you can't restart easily from the orbitals of a different spin state.</div><div> </div><div>Matt On Wednesday, August 12, 2015 at 8:46:00 PM UTC+1, Christopher O'Brien wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">So is it still possible to use OT with ADDED_MOS or must multiplicity be fixed. I am modeling a molecule interacting with a surface, I wanted to let the spin state be allowed to change during the interaction if needed. I don't want to give up on OT since it is so fast compared to diagonalization for my large system. On Wednesday, August 12, 2015 at 10:45:28 AM UTC-6, Matt W wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">I can confirm what you say, but I'm pretty sure it is incorrect behaviour of cp2k to run with OT and relax_multiplicity. <div> </div><div>The relax_multiplicity flag must be getting ignored when the code does an atomic guess.<div> </div><div>Matt On Wednesday, August 12, 2015 at 4:51:07 PM UTC+1, Christopher O'Brien wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Matt,<div>Thanks for you response. Although I don't exactly understand how the OT minimizer works, there is no error generated by CP2K or any mention of a conflict between changing multiplicity in the documentation for the OT minimizer. </div><div> </div><div>However, I don't think there is a conflict with using OT and varying multiplicity because using the same input, without the WFN file used as an initial guess, runs without error. On Wednesday, August 12, 2015 at 12:58:06 AM UTC-6, Matt W wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Hi,<div> </div><div>I think the problem is coming from the relax multiplicity keyword in your input - that only seems to make sense to me using extra MOs and not the OT optimizer as it requires having extra MOs it can put electrons into to vary the multiplicity.</div><div> </div><div>Matt On Tuesday, August 11, 2015 at 8:05:28 PM UTC+1, Christopher O'Brien wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">OT calculations cannot be restarted in CP2K.<div> </div><div>The error listed below results from using an existing WFN file and the appropriate coordinates from another CP2K MD run to start a new METADYNAMICS run. In my DFT section I have:</div><div><div style="background-color:rgb(250,250,250);border:1px solid rgb(187,187,187);word-wrap:break-word"><code><div>&FORCE_EVAL METHOD QS &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS WFN_RESTART_FILE_NAME XXX-RESTART.wfn UKS RELAX_MULTIPLICITY 0.15 &SCF &OT PRECONDITIONER FULL_SINGLE_INVERSE MINIMIZER CG</div><div> &END OT EPS_SCF 1.0E-6 SCF_GUESS RESTART MAX_SCF 100 &END SCF &END DFT &SUBSYS ... &END FORCE_EVAL </div></code></div><div>However, after searching the manual I can't find an option to add MOs to OT calculations. I also don't understand why I need to considering that, in the output of the calculation I am starting from, all spins are already paired. </div><div> </div><div style="background-color:rgb(250,250,250);border:1px solid rgb(187,187,187);word-wrap:break-word"><code><div> Spin 1 Number of electrons: 1993 Number of occupied orbitals: 1993 Number of molecular orbitals: 1993 Spin 2 Number of electrons: 1993 Number of occupied orbitals: 1993 Number of molecular orbitals: 1993 Number of orbital functions: 15770 Number of independent orbital functions: 15770 Extrapolation method: initial_guess *** 04:08:41 WARNING in qs_mo_types:set_mo_occupation_2 :: All alpha MOs *** *** are occupied. Add more alpha MOs to allow for a higher multiplicity *** </div></code></div></div></div></blockquote></div></div></blockquote></div></div></blockquote></div></div></div></blockquote></div></blockquote></div></div>