HOMO print out

Kit Tang scott... at gmail.com
Wed Jan 13 03:52:38 CET 2016


Dear CP2K experts,

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.
However, i only managed to get the LUMO energy as per below.

  Lowest Eigenvalues of the unoccupied subspace spin            1
 -----------------------------------------------------
  Reached convergence in          119  iterations
       0.02037228      0.05911493

  Lowest Eigenvalues of the unoccupied subspace spin            2
 -----------------------------------------------------
  Reached convergence in           89  iterations
       0.05501903      0.08163833

 HOMO - LUMO gap [eV] :    0.554358
 HOMO - LUMO gap [eV] :    1.497144

is the HOMO-LUMO gap calculated by using the eigenvalue? for instance 
(eigenvalue of HOMO) - (eigenvalue of LUMO 0.02037228) 
*May i know is it possible to print out the value of HOMO and LUMO for the 
gap as calculated?*

below is the part of my input file.

        &DFT
                BASIS_SET_FILE_NAME 
 /share/apps/cp2k/cp2k-2.6.1/data/BASIS_MOLOPT
                POTENTIAL_FILE_NAME 
 /share/apps/cp2k/cp2k-2.6.1/data/GTH_POTENTIALS
                MULTIPLICITY 2
                CHARGE -1
                ROKS ON
                &SIC
                        ORBITAL_SET UNPAIRED
                        SIC_METHOD MAURI_SPZ
                        SIC_SCALING_A 0.3
                        SIC_SCALING_B 0.2
                &END SIC
                &QS
                        EPS_DEFAULT 1.0E-10
                &END QS
                &MGRID
                        NGRIDS 5
                        CUTOFF 280
                        REL_CUTOFF 40
                &END MGRID
                &XC
                        &XC_FUNCTIONAL PBE
                          &PBE
                           PARAMETRIZATION REVPBE
                          &END PBE
                        &END XC_FUNCTIONAL
                        &VDW_POTENTIAL
                          DISPERSION_FUNCTIONAL PAIR_POTENTIAL
                          &PAIR_POTENTIAL
                            TYPE DFTD3(BJ)
                            PARAMETER_FILE_NAME 
/share/apps/cp2k/cp2k-2.6.1/data/dftd3.dat
                            D3BJ_SCALING 1.000 0.5238 2.3550 3.5016
                            CALCULATE_C9_TERM OFF
                          &END PAIR_POTENTIAL
                        &END VDW_POTENTIAL
                &END XC
                &SCF
                        SCF_GUESS RESTART
                        EPS_SCF 5.0E-6
                        MAX_SCF 100
                        &OT ON
                                MINIMIZER DIIS
                                ROTATION ON
                        &END OT
                        &MIXING T
                                METHOD BROYDEN_MIXING
                                ALPHA 0.4
                                NBROYDEN 8
                        &END MIXING
                &END SCF
                &POISSON
                        PERIODIC NONE
                        POISSON_SOLVER MT
                &END POISSON
                &PRINT
                        &MO
                        EIGENVALUES
                        OCCUPATION_NUMBERS
                        &END MO
                        &MO_CUBES
                        NHOMO 2
                        NLUMO 2
                        &END MO_CUBES
                &END PRINT
        &END DFT
&END FORCE_EVAL

Rgds
Alfred

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