<div dir="ltr">Hi, you can try the following settings based on your input &SCF ADDED_MOS 3 &SMEAR # LIST 1-3 1/3 METHOD ENERGY_WINDOW WINDOW_SIZE 0.1 FIXED_MAGNETIC_MOMENT -1 &END SMEAR EPS_SCF 2.0E-5 &END SCF which should result in an almost degenerate 1/3 occupation for that specific case of an oxygen atom. The degeneracy will improve for a setup with a really isolated oxygen atom, e.g.by using a larger cubic cell (> (10A)^3). In your (cell) setup the oxygen atom is still interacting with its images and its environment is not isotropic. Matthias On Thursday, 4 August 2016 14:46:38 UTC+2, Michael Trumm wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Ahoi, i am trying to perform some atomistic calculations using fractional occupation numbers. (in this example it would be the neutral oxygen atom) after i initialized them via &SMEAR the occupation looks kind of ok, but during the run cp2k chooses one of the tripletts. hence my question. is there any way to fix the fractional occupation during the whole run to get a fractional triplett with the beta p-orbitals occupied p_x 1/3 p_y 1/3 and p_z 1/3 ? thanks for any help, Michael. OUTPUT: ALPHA MO EIGENVALUES AND MO OCCUPATION NUMBERS AFTER SCF STEP 20 # MO index MO eigenvalue [a.u.] MO occupation 1 -0.917069 1.000000 2 -0.394950 1.000000 3 -0.394539 1.000000 4 -0.312729 1.000000 5 0.468611 0.000000 6 0.493158 0.000000 # Sum 4.000000 Fermi energy: -0.241121 HOMO-LUMO gap: 0.781340 = 21.26 eV BETA MO EIGENVALUES AND MO OCCUPATION NUMBERS AFTER SCF STEP 20 # MO index MO eigenvalue [a.u.] MO occupation 1 -0.778066 1.000000 2 -0.268824 1.000000 3 -0.213094 0.000000 4 -0.211852 0.000000 # Sum 2.000000 INPUT: &GLOBAL PROJECT test RUN_TYPE ENERGY &END GLOBAL &FORCE_EVAL METHOD QS &DFT LSD MULTIPLICITY 3 &PRINT &MO OCCUPATION_NUMBERS &END MO &END PRINT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS CHARGE 0 &SCF ADDED_MOS 2 &SMEAR LIST 1-3 1/3 &END SMEAR EPS_SCF 2.0E-5 &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL ABC 5.189 8.953 20.129 ALPHA_BETA_GAMMA 90 101.11 90 PERIODIC XYZ &END CELL &KIND O BASIS_SET DZVP-MOLOPT-GTH POTENTIAL GTH-PBE-q6 &END KIND &COORD O -0.9968591421 2.9869391388 4.8752526707 &END COORD &END SUBSYS &END FORCE_EVAL </div></blockquote></div>