[Pw_forum] Help: pwscf band structure does not agree with published result

[Paolo Giannozzi]

In your results there are 26 electrons, 13 bands below
the gap. Apart from the 6 deep states, there are 7 bands
in the region a few eV under the top of the valence band. 
In the published results, I count 14 bands in the same 
region. Either published bands are spin-split, or you 
aren't comparing bands for the same system

P.
On Tue, 2014-02-18 at 00:00 -0600, life related wrote:
> Hi Pwscfer,
> 
> 
> I am trying to calculate band structure of WSe2 with pwscf  and
> compare with published result from paper "Electronic Band Structures
> of Molybdenum and Tungsten Dichalcogenides by the GW
> Approach"(http://pubs.acs.org/doi/abs/10.1021/jp300079d) 
> which use wien2k. 
> 
> 
> I can not figure out what need to be done to make the band structure
> of WSe2. I have uploaded the inputs & outputs into public google drive
> https://drive.google.com/folderview?id=0B3c9yvnT6BoBSG1MT2pZNV9uS00&usp=sharing
> 
> , which is different from bands of WSe2 as shown in the link:
> http://pubs.acs.org/action/showImage?doi=10.1021%
> 2Fjp300079d&iName=master.img-003.jpg&type=master
> 
> 
> pwscf relax input:
>  &control
>     calculation='relax',
>     restart_mode='from_scratch',
>     prefix='SL_MoS2',
>     tstress = .false.,
>     tprnfor = .false.,
>     nstep = 300,
>     etot_conv_thr = 1.0d-6,
>     forc_conv_thr = 4.0d-4,
>     pseudo_dir = './',
>     outdir='./',
> 
> 
>  /
>  &system
>     ibrav = 4, celldm(1) = 6.202080695, celldm(3) = 3.9488117, nat= 3,
> ntyp= 2,
>     ecutwfc = 60.0,
>     ecutrho = 550.0,
>     occupations = 'smearing'
>     degauss = 1.0d-4,
>     nbnd = 30
>  /
>  &electrons
>     diagonalization='david'
>     mixing_mode = 'local-TF'
>     mixing_beta = 0.5
>     conv_thr =  1.0d-7
>     electron_maxstep = 200
>     diago_david_ndim = 8
> 
> 
>  /
>  &ions
>     ion_dynamics='bfgs'
>  /
> ATOMIC_SPECIES
> W    183.84000  W.pbe-nsp-van.bin
> Se   78.96000  Se.pbe-n-rrkjus_psl.0.2.UPF
> 
> 
> ATOMIC_POSITIONS (angstrom)
> 
> 
> W 0.000000    1.894864    3.240000
> Se  1.641000    0.947432    4.910544
> Se  1.641000    0.947432    1.569456
> 
> 
> K_POINTS automatic
> 24 24 1 0 0 0
> 
> 
> Thanks for your comments and help!
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> Pw_forum at pwscf.org
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-- 
 Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
 Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
 Phone +39-0432-558216, fax +39-0432-558222