If looks like the unit cell for bulk MoS2 might be defined incorrectly. There are 6 atoms in the bulk unit cell of MoS2, 2 Mo atoms and 4 S. Looks like you only have 2 in your unit cell On Jan 31, 2013 4:08 AM, "Juliana Mendes" <mendesjuliana at hotmail.com> wrote:
> 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' > / > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130131/a9e56369/attachment-0001.html
