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

[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
 

On Saturday, February 13, 2021 at 7:22:56 PM UTC+1 mal... at gmail.com 
wrote:

> 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,
> [image: cp2k g.PNG]
>
> في الجمعة، 12 فبراير 2021 في تمام الساعة 4:14:35 م UTC+3، كتب Marcella 
> Iannuzzi رسالة نصها:
>
>> 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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