[QE-users] Query Regarding Unusual Output in projwfc.x Projected Band Structure

[kaenat.hamidi at ut.ac.ir]

Dear All,
I am writing to seek your advice regarding some unusual results I've obtained while performing projected band structure calculations using projwfc.x. The output exhibits two concerning features: 
1) Missing Projections:
Several bands show zero projection weight (|psi|^2 = 0.000) at multiple k-points. For example:

==== e(  21) =     8.73769 eV ====
    |psi|^2 = 0.000
==== e(  22) =     8.73769 eV ====
    |psi|^2 = 0.000
...
==== e(  26) =    11.60915 eV ====
    |psi|^2 = 0.000

2) Discontinuities in Band Structure:
The projected band structure plots show unexpected gaps and discontinuities.

I have attached the following files for your reference:
Complete input files (SCF, bands, projwfc)
Total and partial band structure plots
Full projwfc.x output

Could you please advise whether:
These observations might indicate a problem with my calculations
This could be expected behavior under certain circumstances
There are specific parameters I should check or modify
I would be very grateful for any insights or suggestions you might have to resolve these issues.
Thank you in advance for your time and assistance.

Best regards,
Kaenat Hamidi
Department of Physics
University of Tehran
Tehran, Iran

 *********************************************************
  calculation = 'scf'
&CONTROL
  etot_conv_thr =   1.0000000000d-08
  forc_conv_thr =   1.0000000000d-07
  outdir = './out/'
  prefix = 'AlTe'
  pseudo_dir = './'
  tprnfor = .true.
  tstress = .true.
  verbosity = 'high'
/
&SYSTEM
  ibrav = 0
  nat = 8
  ntyp = 2
  ecutwfc =   60
  ecutrho =   600
  nosym = .false.
   occupations = 'smearing'
  degauss         = 0.02
  smearing        = 'gaussian'
/
&ELECTRONS
  conv_thr =   1.6000000000d-14
  electron_maxstep = 80
  mixing_beta =   4.0000000000d-01
  !diagonalization = 'cg'
/
ATOMIC_SPECIES
Al     26.981538   Al.pbe-n-rrkjus_psl.1.0.0.UPF
Te     127.6       Te.pbe-n-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS (crystal)
Te            0.2500243302        0.7499756698        0.5000000000
Te            0.2499756698        0.2499756698        0.0000000000
Te            0.7499756698        0.2500243302        0.5000000000
Te            0.7500243302        0.7500243302        0.0000000000
Al            0.2500418548        0.7499581452       -0.0000000000
Al            0.7499581452        0.2500418548       -0.0000000000
Al            0.7500418548        0.7500418548        0.5000000000
Al            0.2499581452        0.2499581452        0.5000000000
K_POINTS automatic
16 16 16 0 0 0
CELL_PARAMETERS (angstrom)
   5.868135925   0.000000000   0.000000000
   0.000000000   5.868135925   0.000000000
   0.000000000   0.000000000   5.868122122
************************************************************************
2)band:
  calculation = 'bands'
&CONTROL
  etot_conv_thr =   1.0000000000d-08
  forc_conv_thr =   1.0000000000d-07
  outdir = './out/'
  prefix = 'AlTe'
  pseudo_dir = './'
  tprnfor = .true.
  tstress = .true.
  verbosity = 'high'
/
&SYSTEM
  ibrav = 0
  nat = 8
  ntyp = 2
  nbnd= 28
  ecutwfc =   0
  ecutrho =   600
  nosym = .false.
   occupations = 'smearing'
  degauss         = 0.02
  smearing        = 'marzari-vanderbilt'
/
&ELECTRONS
  conv_thr =   1.6000000000d-14
  electron_maxstep = 80
  mixing_beta =   4.0000000000d-01
  diagonalization = 'cg'
/
ATOMIC_SPECIES
Al     26.981538   Al.pbe-n-rrkjus_psl.1.0.0.UPF
Te     127.6       Te.pbe-n-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS (crystal)
Te            0.2500243302        0.7499756698        0.5000000000
Te            0.2499756698        0.2499756698        0.0000000000
Te            0.7499756698        0.2500243302        0.5000000000
Te            0.7500243302        0.7500243302        0.0000000000
Al            0.2500418548        0.7499581452       -0.0000000000
Al            0.7499581452        0.2500418548       -0.0000000000
Al            0.7500418548        0.7500418548        0.5000000000
Al            0.2499581452        0.2499581452        0.5000000000
K_POINTS crystal
         602
        0.0000000000    0.0000000000    0.0000000000    1.0
       -0.0064935065    0.0000000000    0.0000000000    1.0
       -0.0129870130    0.0000000000    0.0000000000    1.0
       -0.0194805195    0.0000000000    0.0000000000    1.0
       -0.0259740260    0.0000000000    0.0000000000    1.0
       -0.0324675325    0.0000000000    0.0000000000    1.0
      ...
CELL_PARAMETERS (angstrom)
   5.868135925   0.000000000   0.000000000
   0.000000000   5.868135925   0.000000000
   0.000000000   0.000000000   5.868122122  
****************************************************************
&projwfc
   outdir='./out/'
    prefix='AlTe'
    Emin=-30, Emax=35.0, DeltaE=0.01
    kresolveddos = .true.
    filpdos="AlTe.pdos"
 /
*******************************************************************

projwfc.out --> https://n.uguu.se/FHZwbDxN.out


Total band --> https://d.uguu.se/FsxkqQWS.png


Projected band --> https://d.uguu.se/dHvPNcaa.png
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