<div dir="ltr"> Dear all HI. I am trying to calculate Band-gap of ZnO by means of Hybrid-DFT (PBE and HF) with reference to this example file (https://www.cp2k.org/exercises:2014_ethz_mmm:tio2_gap) But, an Error message appeared immediately after starting this calculation. the message is as follows. What do I have to do to solve this problem? I guess this question is very stupid but I have no idea. ********************** *** WARNING in hfx_energy_potential.F:626 :: The Kohn Sham matrix is not *** *** 100% occupied. This may result in uncorrect Hartree-Fock results. Try *** *** to decrease EPS_PGF_ORB and EPS_FILTER_MATRIX in the QS section. *** *********************** ****input**** &GLOBAL PROJECT_NAME zno RUN_TYPE CELL_OPT &END GLOBAL &MOTION &GEO_OPT OPTIMIZER BFGS MAX_ITER 500 MAX_DR 1E-6 MAX_FORCE 1E-06 &END GEO_OPT &CELL_OPT OPTIMIZER BFGS MAX_ITER 500 MAX_DR 1E-6 MAX_FORCE 1E-06 &END CELL_OPT &END MOTION &FORCE_EVAL STRESS_TENSOR ANALYTICAL METHOD QS &DFT BASIS_SET_FILE_NAME /cp2k-3.0/data/BASIS_MOLOPT POTENTIAL_FILE_NAME /cp2k-3.0/data/POTENTIAL &SCF SCF_GUESS RESTART EPS_SCF 1.0E-8 MAX_SCF 10 &OUTER_SCF EPS_SCF 1.0E-8 MAX_SCF 1000 &END OUTER_SCF &OT ON PRECONDITIONER FULL_SINGLE_INVERSE MINIMIZER DIIS &END OT &END SCF &QS METHOD GPW &END QS &MGRID CUTOFF 500 &END MGRID &PRINT ! section required to obtain the HOMO-LUMO gap. &MO_CUBES WRITE_CUBE .FALSE. ! no cube file is generated NHOMO 1 ! but we require 1 HOMO and 1 LUMO in the output NLUMO 1 ! so that we get the band gap &END &END &XC ! this is the section to define the electronic exchange &XC_FUNCTIONAL ! our functional is hybrid &PBE ! it has 75% of PBE SCALE_X 0.75 SCALE_C 1.0 &END &PBE_HOLE_T_C_LR SCALE_X 0.25 ! + 25% of truncated PBE0 functional - that includes exact hfx CUTOFF_RADIUS 3.5 ! that has interaction truncated at 3.5 A from the atomic core &END &END XC_FUNCTIONAL &HF FRACTION 0.25 ! this is the hfx section. The amount of hfx must be consistent with above &SCREENING ! Screening of the electronic repulsion up to the given threshold. This section is needed EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P TRUE ! having an external wave-function, a preliminary screening &END ! can be performed to speed up calculations &INTERACTION_POTENTIAL ! Sets up interaction potential between the two regions POTENTIAL_TYPE TRUNCATED ! the potential is truncated CUTOFF_RADIUS 3.5 ! at 3.5 A (see above) # T_C_G_DATA ./t_c_g.dat ! external file with parameters needed to truncate the potential &END &END &END &END DFT &SUBSYS &CELL PERIODIC XYZ A 2.814062947057155 -1.624700000000000 0.000000000000000 B 0.000000000000000 3.249400000000000 0.000000000000000 C 0.000000000000000 0.000000000000000 5.203800000000000 MULTIPLE_UNIT_CELL 3 3 3 ! a 2x2x1 system is required to get realistic results &END CELL &COORD Zn 0.938020982352385 1.624700000000000 0.000000000000000 Zn 1.876041964704770 0.000000000000000 2.601900000000000 O 0.938020982352385 1.624700000000000 1.988371980000000 O 1.876041964704770 0.000000000000000 4.590271980000001 &END COORD &TOPOLOGY MULTIPLE_UNIT_CELL 3 3 3 &END TOPOLOGY &TOPOLOGY MULTIPLE_UNIT_CELL 3 3 3 &END TOPOLOGY @set FUNCTIONAL PBE &KIND Zn BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-${FUNCTIONAL}-q12 &END KIND &KIND O BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-${FUNCTIONAL}-q6 &END KIND &END SUBSYS &END FORCE_EVAL **************************************************** </div>