[CP2K-user] I can't find homo-lumo gap in the output file

[Marcella Iannuzzi]

Dear Malin Khalil

An easy way is by calculating the PDOS
Regards
Marcella


On Friday, February 12, 2021 at 1:40:47 PM UTC+1 mal... at gmail.com wrote:

> 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
>
>
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