The confusing of the results of DOS calculated by cp2k (density found at/around Fermi energy for insulator)

[Jannen]

Hi Marcella,

Thanks so much for the explanation. Yes, the zero is shifted to the highly 
occupied state. The state near Zero will become very small peaks if I use a 
smaller smearing width.  I was confused by Fermi energy and Fermi level. 
Fermi level is defined for insulator. 

Best,
Jannen 

On Sunday, June 10, 2018 at 2:57:35 AM UTC-5, Marcella Iannuzzi wrote:
>
> For insulators there is no definition of the Fermi energy. 
> Your system shows a clear gap, indeed it is an insulator.
> In your plot, the zero is most probably set at the energy of the highest 
> occupied state.
> But this choice is arbitrary.
> Regards
> Marcella
>
> On Saturday, June 9, 2018 at 5:38:57 PM UTC+2, Jannen wrote:
>>
>> Dear CP2K Users,
>>
>> I am calculate the DOS for a crystal structure. It is a insulator. The 
>> density of state was found at Fermi energy level as shown in attached 
>> picture. I was really confused by the results. The DOS should be 0 at Fermi 
>> energy level. Even though the plots was broadening using deskinsgroup code, 
>> but that will just cause a slightly shifting above the Fermi energy level. 
>> Could anyone help me on the results? Any problem with the input? 
>>
>> Please see the attached settings for DFT section.
>>
>>   &DFT
>>     BASIS_SET_FILE_NAME BASIS_MOLOPT
>>     POTENTIAL_FILE_NAME GTH_POTENTIALS
>>     CHARGE 0
>>     MULTIPLICITY 1
>>     UKS TRUE
>>     &QS
>>       EPS_DEFAULT 1.0E-14
>>     &END QS
>>     &MGRID
>>       CUTOFF 400
>>       NGRIDS 4
>>       REL_CUTOFF 60
>>     &END MGRID
>>     &SCF
>>       SCF_GUESS RESTART
>>       EPS_SCF 1.0E-07
>>       MAX_SCF 1000
>>       &OT TRUE
>>        PRECONDITIONER FULL_ALL
>>        MINIMIZER CG
>>        ENERGY_GAP 0.001
>>      &END OT
>>       &PRINT
>>         &RESTART OFF
>>         &END RESTART
>>       &END PRINT
>>     &END SCF
>>     &XC
>>       &XC_FUNCTIONAL PBE
>>       &END XC_FUNCTIONAL
>>          &VDW_POTENTIAL
>>            DISPERSION_FUNCTIONAL PAIR_POTENTIAL
>>              &PAIR_POTENTIAL
>>               TYPE DFTD3
>>               REFERENCE_FUNCTIONAL PBE
>>               PARAMETER_FILE_NAME dftd3.dat
>>               R_CUTOFF 10.0
>>              &END PAIR_POTENTIAL
>>           &END VDW_POTENTIAL
>>     &END XC
>>     &PRINT
>>          &PDOS
>>             NLUMO -1
>>             COMPONENTS TRUE
>>             &LDOS
>>                COMPONENTS TRUE
>>                LIST  1..486    
>>             &END LDOS
>>          &END
>>      &END PRINT
>>   &END DFT
>>
>> Best regards,
>>
>
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