[Pw_forum] DOS of graphene

[meisam aghtar]

Dear Miguel & Paolo
 
This time I used the smearing occupation instead of tetrahedral method using a dense meshed BZ. The result is better , for example there is not any gap but that still does not seem to be the exact DOS. Blow are my scf and nscf inputs.
Of course according to Paolo’s response I have not tested the 4.0.1 version. I don’t know if that one makes a better result. 
 
/
 &SYSTEM
                       ibrav = 4,
                   celldm(1) = 4.647779861,
                   celldm(3) = 8,
                         nat = 2,
                        ntyp = 1,
                     ecutwfc = 40 ,
 /
 &ELECTRONS
 /
ATOMIC_SPECIES
    C   12.01070  C.pz-vbc.UPF 
ATOMIC_POSITIONS angstrom 
    C      0.000000000    1.420000000    0.000000000    
    C      1.229756073    0.710000000    0.000000000    
K_POINTS automatic 
  10 10 1   1 1 1 
 
Nscf :
 
/
 &SYSTEM
                       ibrav = 4,
                   celldm(1) = 4.647779861,
                   celldm(3) = 8,
                         nat = 2,
                        ntyp = 1,
                     ecutwfc = 40 ,
                       nosym = .true. ,
                 occupations = 'smearing' ,
                     degauss = 0.05 ,
                    smearing = 'methfessel-paxton' ,
 /
 &ELECTRONS
 /
ATOMIC_SPECIES
    C   12.01070  C.pz-vbc.UPF 
ATOMIC_POSITIONS crystal 
    C      0.000000000    1.420000000    0.000000000    
    C      1.229756073    0.710000000    0.000000000    
K_POINTS tpiba 
301

M. Aghtar
M.sc student
Physics department of Kashan university



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