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

[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,
[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
>>
>>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210213/900ff9ca/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: cp2k g.PNG
Type: image/png
Size: 6814 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210213/900ff9ca/attachment.png>