Hi Habib
there were too many k-points so the program is not printing out the
eigenvalues in the standard ouput, but if I understand correctly, the
dos computed with dos.x is in agreement with the pdoses computed with
projwfc.x, is it right ?
It's hard to understand what went wrong, I would check that the
k-point mesh used for the selfconsistent computation was well converged
and that I have been using the same charge density ( and that it is a
correct one) for bands and dos non-scf calculations.
Just one more thing which, likely has nothing to do with your problem:
when you use norm-conserving pseudopotential there is no use in setting
a value of ecutrho in the input.
greetings -pietro
On 09/09/2016 18:05, Ullah, Habib wrote:
Dear Pietro,
Thanks for your reply and guidance. Yes, first I did the NSCF
simulation, and after that the dos.x and Projwfc.x; kindly have a look
on the attached non-scf output file.
Kind regards
Habib
*From:*[email protected] [mailto:[email protected]]
*On Behalf Of *Pietro Delugas
*Sent:* 09 September 2016 16:43
*To:* PWSCF Forum <[email protected]>
*Subject:* Re: [Pw_forum] Inconsistency between DOS and Band structure
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
Il 09 set 2016 5:01 PM, "Ullah, Habib" <[email protected]
<mailto:[email protected]>> ha scritto:
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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