<div dir="ltr">Dear Everyone I am trying to calculate the eigenvalue of LUMO and HOMO for kappa-Al2O3. The system owns the periodic boundary condition and includes 80 atoms. I tried using the following in the section of DFT to output the eigenvalues of MOs. "&PRINT &MO OCCNUMS EIGVALS &END MO &MO_CUBES NHOMO 5 NLUMO 5 &END MO_CUBES" From the tutorials of Cp2K, I notice: <h2><a href="http://manual.cp2k.org/trunk/index.html#CP2K_INPUT/FORCE_EVAL/DFT/PRINT/MO.html">Section MO</a></h2> Controls the printing of the molecular orbitals.Note that this is only functional with diagonalization based methods, in particular not with OT So, I turn "OT" off in my input file and use the following setting in the section of SCF SCF_GUESS ATOMIC EPS_SCF 1.0E-7 MAX_SCF 300 MAX_ITER_LUMOS 10000 EPS_LUMOS 1.0E-7 &DIAGONALIZATION ON ALGORITHM STANDARD &END DIAGONALIZATION &MIXING T METHOD BROYDEN_MIXING ALPHA 0.4 NBROYDEN 8 &END MIXING But, I found the SCF calculation didnot converge after 300 steps when I checked the output files. So, Could you kindly give me some advise to make the SCF calculation converge correctly? The input file and the xyz file for the system are also attached, please help me check them when you are free. zhendong </div>