[QE-users] [QE-GPU] pDOS abruptly ends before Fermi Energy

[André Luiz Koch Liston]

Dear QE users,
I'm working to get bands containing information on atomic projections ("fat
bands"). I am able to obtain a reasonable band structure (Fermi energy
= 6.9736 eV) and total DOS. However, when projecting the results of the
'scf' and 'bands' calculations using projwfc.x, the .pdos files abruptly
end way before the Fermi energy is reached. Snippet of the projwfc output,
where |psi|^2 drops to zero:

...
==== e( 557) =     2.90731 eV ====
     psi =
0.010*[#1204]+0.010*[#1208]+0.010*[#1212]+0.010*[#1216]+0.010*[#1220]
          +0.010*[#1224]+...+0.001*[# 797]
    |psi|^2 = 0.991
==== e( 558) =     2.91135 eV ====
     psi = 0.011*[#1156]+0.011*[#1160]+0.011*[#1164]+0.011*[#1168]+0.009*[#
514]
          +0.009*[# 518]+0.009*[#
522]+..+0.001*[#1004]+0.001*[#1008]+0.001*[#1012]
          +0.001*[#1016]+0.001*[#1020]+0.001*[#1024]
    |psi|^2 = 0.987
==== e( 559) =     2.91694 eV ====
     psi =
0.004*[#1156]+0.004*[#1164]+0.003*[#1160]+0.003*[#1168]+0.003*[#1004]
          +0.003*[#1020]+0.003*[#1239]+...+0.001*[#1008]+0.001*[#1203]
          +0.001*[#1219]+0.001*[# 459]+0.001*[# 479]
    |psi|^2 = 0.337
==== e( 560) =     2.91818 eV ====

    |psi|^2 = 0.000
==== e( 561) =     2.92904 eV ====

    |psi|^2 = 0.000
==== e( 562) =     2.93008 eV ====
...

As such, the outputs of {prefix}.pdos_atm#{(Cl)_wfc#1(s) also abruptly end
around 2.9 eV, way before the Fermi energy is reached. Strangely,
{prefix}.pdos_tot does contain DOS reaching to the Fermi energy:

[image: image.png]
# ik    E (eV)  dos(E)    pdos(E)
...
    1    6.862  0.346E+02  0.000E+00
    1    6.872  0.515E+02  0.000E+00
    1    6.882  0.104E+02  0.000E+00
    1    6.892  0.287E+00  0.000E+00
    1    6.902  0.634E+00  0.000E+00
    1    6.912  0.161E+02  0.000E+00
    1    6.922  0.556E+02  0.000E+00
    1    6.932  0.260E+02  0.000E+00
    1    6.942  0.164E+01  0.000E+00
    1    6.952  0.140E-01  0.000E+00
    1    6.962  0.162E-04  0.000E+00
*    1    6.972  0.254E-08  0.000E+00              - ~Fermi Energy*
    1    6.982  0.538E-13  0.000E+00
    1    6.992  0.000E+00  0.000E+00
    1    7.002  0.000E+00  0.000E+00
    1    7.012  0.000E+00  0.000E+00
    1    7.022  0.236E-11  0.000E+00
    1    7.032  0.574E-07  0.000E+00
    1    7.042  0.189E-03  0.000E+00
    1    7.052  0.845E-01  0.000E+00
    1    7.062  0.510E+01  0.000E+00
    1    7.072  0.417E+02  0.000E+00
    1    7.082  0.461E+02  0.000E+00
    1    7.092  0.690E+01  0.000E+00
...

Code version: QE  7.4.1 (GPU enabled)
Pseudopotentials:
 - Cl     35.453 cl_pbesol_v1.4.uspp.F.UPF
 - Nb     92.90638 Nb.pbesol-spn-kjpaw_psl.0.3.0.UPF
 - Se     78.96 se_pbesol_v1.uspp.F.UPF
nbnd = 1100
Calculation type: SCF (pw.x) → Bands (pw.x) → projwfc.x → bands.x

Has this issue been seen before? What steps may I take to troubleshoot this?

-- 
Thank you for your time,
André Koch Liston
PhD Researcher in Chemistry
Columbia University
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