The confusing of the results of DOS calculated by cp2k (density found at/around Fermi energy for insulator)
Jannen
jingyu... at gmail.com
Sat Jun 9 15:38:57 UTC 2018
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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