<div dir="ltr">Hi,<div><br></div><div>I think that the occupied orbital energy definitions when using  ROKS/SIC methods are non trivial. I'm not sure that the normal output from MO_CUBES is going to be available in this case.</div><div><br></div><div>Matt<br><br>On Wednesday, January 13, 2016 at 2:52:38 AM UTC, Kit Tang wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Dear CP2K experts,<div><br></div><div>I am running a system with MO print out and would like to check on the changes of HOMO and LUMO energy of my system.</div><div>However, i only managed to get the LUMO energy as per below.</div><div><br></div><div><div>  Lowest Eigenvalues of the unoccupied subspace spin            1</div><div> -----------------------------<wbr>------------------------</div><div>  Reached convergence in          119  iterations</div><div>       0.02037228      0.05911493</div><div><br></div><div>  Lowest Eigenvalues of the unoccupied subspace spin            2</div><div> -----------------------------<wbr>------------------------</div><div>  Reached convergence in           89  iterations</div><div>       0.05501903      0.08163833</div><div><br></div><div> HOMO - LUMO gap [eV] :    0.554358</div><div> HOMO - LUMO gap [eV] :    1.497144</div></div><div><br></div><div>is the HOMO-LUMO gap calculated by using the eigenvalue? for instance (eigenvalue of HOMO) - (eigenvalue of LUMO 0.02037228) </div><div><b>May i know is it possible to print out the value of HOMO and LUMO for the gap as calculated?</b></div><div><br></div><div>below is the part of my input file.</div><div><br></div><div><div>        &DFT</div><div>                BASIS_SET_FILE_NAME  /share/apps/cp2k/cp2k-2.6.1/<wbr>data/BASIS_MOLOPT</div><div>                POTENTIAL_FILE_NAME  /share/apps/cp2k/cp2k-2.6.1/<wbr>data/GTH_POTENTIALS</div><div>                MULTIPLICITY 2</div><div>                CHARGE -1</div><div>                ROKS ON</div><div>                &SIC</div><div>                        ORBITAL_SET UNPAIRED</div><div>                        SIC_METHOD MAURI_SPZ</div><div>                        SIC_SCALING_A 0.3</div><div>                        SIC_SCALING_B 0.2</div><div>                &END SIC</div><div>                &QS</div><div>                        EPS_DEFAULT 1.0E-10</div><div>                &END QS</div><div>                &MGRID</div><div>                        NGRIDS 5</div><div>                        CUTOFF 280</div><div>                        REL_CUTOFF 40</div><div>                &END MGRID</div><div>                &XC</div><div>                        &XC_FUNCTIONAL PBE</div><div>                          &PBE</div><div>                           PARAMETRIZATION REVPBE</div><div>                          &END PBE</div><div>                        &END XC_FUNCTIONAL</div><div>                        &VDW_POTENTIAL</div><div>                          DISPERSION_FUNCTIONAL PAIR_POTENTIAL</div><div>                          &PAIR_POTENTIAL</div><div>                            TYPE DFTD3(BJ)</div><div>                            PARAMETER_FILE_NAME /share/apps/cp2k/cp2k-2.6.1/<wbr>data/dftd3.dat</div><div>                            D3BJ_SCALING 1.000 0.5238 2.3550 3.5016</div><div>                            CALCULATE_C9_TERM OFF</div><div>                          &END PAIR_POTENTIAL</div><div>                        &END VDW_POTENTIAL</div><div>                &END XC</div><div>                &SCF</div><div>                        SCF_GUESS RESTART</div><div>                        EPS_SCF 5.0E-6</div><div>                        MAX_SCF 100</div><div>                        &OT ON</div><div>                                MINIMIZER DIIS</div><div>                                ROTATION ON</div><div>                        &END OT</div><div>                        &MIXING T</div><div>                                METHOD BROYDEN_MIXING</div><div>                                ALPHA 0.4</div><div>                                NBROYDEN 8</div><div>                        &END MIXING</div><div>                &END SCF</div><div>                &POISSON</div><div>                        PERIODIC NONE</div><div>                        POISSON_SOLVER MT</div><div>                &END POISSON</div><div>                &PRINT</div><div>                        &MO</div><div>                        EIGENVALUES</div><div>                        OCCUPATION_NUMBERS</div><div>                        &END MO</div><div>                        &MO_CUBES</div><div>                        NHOMO 2</div><div>                        NLUMO 2</div><div>                        &END MO_CUBES</div><div>                &END PRINT</div><div>        &END DFT</div><div>&END FORCE_EVAL</div></div><div><br></div><div>Rgds</div><div>Alfred</div><div><br></div></div></blockquote></div></div>