I can't find homo-lumo gap in the output file

[Malin Khalil]

Dear CP2K users

I am working on studying the homo lumo gap of carbon nanotubes, but the output file does not show it.

I have already perform calculations without smearing and the output was showing the homo lumo gap

could you please tell me where is the wrong?

best regards, 

Malin Khalil

my input:

&GLOBAL

  PROJECT CNT

  RUN_TYPE ENERGY

  PRINT_LEVEL LOW

PREFERRED_FFT_LIBRARY FFTW

&END GLOBAL

&FORCE_EVAL

  METHOD Quickstep

  &SUBSYS

    &CELL 

ABC 34.000 34.000 34.000

PERIODIC NONE

    &END CELL

    &TOPOLOGY

&CENTER_COORDINATES

&END CENTER_COORDINATES

      COORD_FILE_NAME 24.xyz

      COORD_FILE_FORMAT XYZ

    &END

  &KIND C

      BASIS_SET DZVP-GTH

      POTENTIAL GTH-PBE-q4

  &END KIND

&KIND H

      BASIS_SET DZVP-GTH

      POTENTIAL GTH-PBE-q1

  &END KIND

  &END SUBSYS

    &DFT

   BASIS_SET_FILE_NAME  HFX_BASIS

   POTENTIAL_FILE_NAME  POTENTIAL

        

MULTIPLICITY 1

CHARGE 0

        

&MGRID

      NGRIDS 4

      CUTOFF 300

      REL_CUTOFF 60

    &END MGRID

    &QS

       METHOD GPW 

     EPS_DEFAULT 1.0E-14

EPS_FILTER_MATRIX 0

      EPS_PGF_ORB 1E-32

    &END

    &PRINT

       &E_DENSITY_CUBE ON

       &END E_DENSITY_CUBE

      &MO_CUBES

         NHOMO  5

         NLUMO  5

WRITE_CUBE .True.

      &END MO_CUBES

    &END

    &SCF

     SCF_GUESS ATOMIC

     EPS_SCF 8.0E-5

     MAX_SCF 100

     ADDED_MOS  50

     CHOLESKY INVERSE

     &SMEAR  ON

         METHOD FERMI_DIRAC

         ELECTRONIC_TEMPERATURE [K] 800

     &END SMEAR

     &DIAGONALIZATION

          ALGORITHM STANDARD

     &END DIAGONALIZATION

     &MIXING

          METHOD BROYDEN_MIXING

            ALPHA 0.2

            BETA 1.5

            NBROYDEN 8

      &END MIXING

    &END SCF

    &XC

    &XC_FUNCTIONAL

       &LYP

         SCALE_C 0.81

       &END

       &BECKE88

         SCALE_X 0.72

       &END

       &VWN

         FUNCTIONAL_TYPE VWN5

         SCALE_C 0.19

       &END

       &XALPHA

         SCALE_X 0.08

       &END

      &END XC_FUNCTIONAL

    &END XC

&POISSON

PERIODIC NONE

POISSON_SOLVER WAVELET

&END POISSON

  &END DFT

  &END FORCE_EVAL

[Marcella Iannuzzi]

Dear Malin Khalil

An easy way is by calculating the PDOS

Regards

Marcella

[Malin Khalil]

Dear Marcella,

Thanks for your response, I have one more question about calculating homo-lumo gap

for the attached results, I calculated this way: -0.067428+0.075159=0.0077

Am I calculating it the right way?

Best regards,

[Marcella Iannuzzi]

Seen like this I would rather say that your system is metallic, i.e., no gap. 

But maybe it is due to the inappropriate use of the smearing. 

Regards

Marcella