The calculation of band structure of defective graphene

Tianshu Jiang in Beijing jts2t... at gmail.com
Thu Aug 23 10:44:10 CEST 2018


Hello community, 

I have been calculating the band structure of different graphene type 
(monolayer, bilayer, defective, etc). In defective situation, I set a 5×5 
unit cell and remove one atom in center of the structure.
After relax, I get the coordinates of the rest 49 atoms. 
&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME  ./BASIS_MOLOPT
    POTENTIAL_FILE_NAME  GTH_POTENTIALS

    &POISSON
      PERIODIC XYZ 
    &END POISSON
    &QS 
        EPS_DEFAULT 1.0E-10
        EXTRAPOLATION USE_GUESS
    &END QS
    &SCF
      SCF_GUESS ATOMIC
      EPS_SCF 1.0E-6
      MAX_SCF 300 

      # The following settings help with convergence:
      ADDED_MOS 2
      # CHOLESKY INVERSE
      &SMEAR ON
        METHOD FERMI_DIRAC
        ELECTRONIC_TEMPERATURE [K] 300 
      &END SMEAR
      &DIAGONALIZATION
        ALGORITHM STANDARD
        EPS_ADAPT 0.01      
      &END DIAGONALIZATION
      &MIXING
        METHOD BROYDEN_MIXING
        ALPHA 0.2
        BETA 1.5
        NBROYDEN 8
      &END MIXING
    &END SCF

    &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
    &END XC
    &KPOINTS
        SCHEME MONKHORST-PACK 3 3 1
        SYMMETRY OFF
        WAVEFUNCTIONS REAL
        FULL_GRID .TRUE.
        PARALLEL_GROUP_SIZE 0
        &BAND_STRUCTURE
            ADDED_MOS 6
            FILE_NAME 49_atom_6.bs
            &KPOINT_SET
                UNITS CART_BOHR
                #UNITS B_VECTOR
                SPECIAL_POINT 0.0 0.0 0.0    #\gamma point
                SPECIAL_POINT 1./2. 0.0 0.0  # M point
                #SPECIAL_POINT 2./3. 1./3. 0.0 # K point
                SPECIAL_POINT 1./3. 1./3. 0.0  # K point
                SPECIAL_POINT 0.0 0.0 0.0  
                NPOINTS 80
            &END
        &END BAND_STRUCTURE
    &END KPOINTS

  &SUBSYS
    &CELL
      ABC 12.306 12.306 15.0
      ALPHA_BETA_GAMMA 90. 90. 60.
      SYMMETRY HEXAGONAL
      PERIODIC XYZ
    &END CELL
    &TOPOLOGY
        COORD_FILE_FORMAT xyz
        COORD_FILE_NAME ./50atom_2.xyz
    &END TOPOLOGY

    &KIND C
      ELEMENT C
      #BASIS_SET DZVP-GTH-PADE
      BASIS_SET DZVP-MOLOPT-GTH
      POTENTIAL GTH-PADE-q4
    &END KIND
  &END SUBSYS




Here is part of my settings, but &COOR part not included ( the versionof 
cp2k is 4.1). After the convergence of SCF iteration,  I plot the band 
structure, listed be
low, which are quite different from the benchmark in some papers. Can 
anyone help me with the situation ? Where is the problem and how should I 
correct them ?

Expect replies from you.

[image: 49_atom_6.png] <about:invalid#zClosurez>[image: 49_atom.png] 
<about:invalid#zClosurez>





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