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

life related liferelated at gmail.com
Tue Feb 18 07:00:28 CET 2014


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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