[Pw_forum] Inconsistency between DOS and Band structure
Pietro Delugas
pdelugas at sissa.it
Fri Sep 9 18:49:25 CEST 2016
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:*pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org]
> *On Behalf Of *Pietro Delugas
> *Sent:* 09 September 2016 16:43
> *To:* PWSCF Forum <pw_forum at pwscf.org>
> *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" <hu203 at exeter.ac.uk
> <mailto:hu203 at exeter.ac.uk>> 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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