[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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