HOMO print out

Matt W MattWa... at gmail.com
Wed Jan 13 09:39:16 CET 2016


Hi,

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.

Matt

On Wednesday, January 13, 2016 at 2:52:38 AM UTC, Kit Tang wrote:
>
> 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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