[Pw_forum] Inconsistency between DOS and Band structure

Fri Sep 9 18:05:58 CEST 2016

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

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20160909/89417b91/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: BiVO4-Bulk-nscf.out
Type: application/octet-stream
Size: 9722 bytes
Desc: BiVO4-Bulk-nscf.out
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20160909/89417b91/attachment.obj>