[Pw_forum] DOS problem with MoS2 bulk

[Juliana Mendes]

Dear all,

I'm working with MoS2  which is a semiconductor, and I did a DOS
calculation and I got a strange result for bulk. It seems that my DOS is
shifted at least in 1.2 eV (the same value of the gap), and I don't really
know why. I used the tetrahedra method in occupations, a uniform grid of
k-point (k-point automatic; 36x36x36) and I'm working with norm-conserving
pseudopotential.
Should I increase the numbers of k-points? Any sugestions? Can anyone help
me to see what is wrong in my calculations?

Thanks in advance.

Best regards,

Juliana.

Juliana Mendes
Post-doc student
*Military Institute of Engineering* - IME
Rio de Janeiro, Brazil

--------------------
scf input:

 &CONTROL
prefix='mos2.e40.k36.a316.teste.mp' ,
 outdir='/home/juliana/temp/',
                calculation = 'scf' ,
                pseudo_dir ='/home/juliana/Pseudopotentials/',

 /
 &SYSTEM
                       ibrav = 4,
                       celldm(1) = 5.971534124,
                       celldm(3) = 1.133835593
                       nat = 2,
                       ntyp = 2,
       ecutwfc= 40.0,
                       occupations = 'tetrahedra',
                       london = .true.
                       london_s6 = 0.75
                       london_rcut = 200.00

/
 &ELECTRONS
 /
ATOMIC_SPECIES
   Mo   95.94000  Mo.pbe-nc.UPF
    S   32.06000  S.pbe-nc.UPF
ATOMIC_POSITIONS bohr
   Mo      0.000000000    3.404662622    2.981080542
    S      0.000000000    0.000000000    0.000000000
K_POINTS automatic
 36 36 36 0 0 0


dos input:

&DOS
    prefix='mos2.e40.k36.a316.teste.mp'
    DeltaE=0.01
    fildos='mos2.e40.k36.a316.teste.mp.dos'
    outdir='/home/juliana/temp'
 /
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