Hi Habib
You should have a look to the eigenvalues you obtained in the non self consistent computation you made before doing the pdos.
Have you tried to compute the dos using the dos.x program using those same eigenvalues ?
Also check, in the standard output of projwfc.x what are the projections for the eigenfunctions close to the band edges
Greetings - Pietro
Dear QE Users,
I am calculating the DOS/PDOS and Band Structure of BiVO4 but getting different band gaps. i.e., in case of DOS/PDOS the band gap is 2.1 eV while in the band structure simulations, it is 1.40 eV. I am using the same pseudopotentials for these simulations. Any one knows, where I am doing the mistake??
Kind regards
Habib
The input/script for the PDOS is!
&PROJWFC
outdir = '/home/ISAD/hu203/Test/BiVO4/' ,
prefix = 'BiVO4'
degauss = 0.02,
filpdos = 'BiVO4.pdos' ,
Emin = -25.0,
Emax = 25.0,
DeltaE = 0.01,
/
While for the band structure simulations, the input is!
&CONTROL
calculation='bands',
outdir='/home/ISAD/hu203/Bismuth/BiVO4_Bulk/Optimized-BiVO4/',
prefix='BiVO4-bulk',
pseudo_dir='/home/ISAD/hu203/habib/espresso-5.0.3/pseudo/',
verbosity='high',
tstress=.false.,
tprnfor=.false.,
/
&SYSTEM
ibrav=6,
celldm(1)=9.7264200532d0, celldm(3)=2.2773654464d0,
nat=24,
ntyp=3,
ecutwfc=50.0d0,
ecutrho=500.0d0,
input_dft='LDA',
occupations='smearing',
smearing='Marzari-Vanderbilt',
degauss=0.002000d0,
/
&ELECTRONS
diagonalization='david',
conv_thr=1d-06,
mixing_mode='plain',
mixing_beta=0.700d0,
/
&IONS
ion_dynamics='bfgs'
/
&CELL
cell_dynamics='bfgs'
/
ATOMIC_SPECIES
Bi 208.980000d0 Bi.pz-hgh.UPF
O 15.999400d0 O.pz-hgh.UPF
V 50.941500d0 V.pz-n-nc.UPF
ATOMIC_POSITIONS {alat}
Bi -0.000000471 0.249996017 1.423344718
Bi 0.000000471 0.750003983 0.854020728
Bi 0.500000213 0.749997379 0.284678980
Bi 0.499999787 0.250002621 1.992686467
V -0.000003024 0.249994359 0.284670658
V 0.000003024 0.750005641 1.992694788
V 0.499995001 0.749991398 1.423364351
V 0.500004999 0.250008602 0.854001096
O 0.155441724 0.505701408 0.475790644
O 0.844558291 0.494298592 1.801574768
O 0.344551861 0.494281095 1.614473212
O 0.655448139 0.505718905 0.662892234
O 0.244301959 0.405442926 1.045129589
O 0.755698041 0.594557074 1.232235857
O 0.255708742 0.594561054 2.183807364
O 0.744291258 0.405438946 0.093558117
O 0.655440753 1.005707807 1.614459537
O 0.344559247 -0.005707807 0.662905910
O 0.844558823 -0.005710586 0.475801005
O 0.155441192 1.005710586 1.801564407
O 0.744296280 0.905441554 2.183811886
O 0.255703720 0.094558431 0.093553594
O 0.755708996 0.094565293 1.045123098
O 0.244291004 0.905434692 1.232242348
K_POINTS {crystal_b}
11
0.0000000000 0.0000000000 0.0000000000 50 ! G
0.0000000000 0.5000000000 0.0000000000 50 ! X
0.0000000000 0.5000000000 0.5000000000 50 ! R
0.0000000000 0.0000000000 0.5000000000 50 ! Z
0.0000000000 0.0000000000 0.0000000000 50 ! G
0.5000000000 0.5000000000 0.0000000000 50 ! M
0.5000000000 0.5000000000 0.5000000000 50 ! A
0.0000000000 0.0000000000 0.5000000000 50 ! Z
0.5000000000 0.0000000000 0.5000000000 50 ! R
0.5000000000 0.0000000000 0.0000000000 50 ! X
0.0000000000 0.0000000000 0.0000000000 50 ! G
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