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

[Stefano de Gironcoli]

How many atomic orbitals do you have ?
How much is the sum of the projected |psi|^2 ?
Stefano

Get Outlook for Android<https://aka.ms/AAb9ysg>
________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of André Luiz Koch Liston <alk2244 at columbia.edu>
Sent: Friday, July 11, 2025 11:25:06 PM
To: users at lists.quantum-espresso.org <users at lists.quantum-espresso.org>
Subject: [QE-users] [QE-GPU] pDOS abruptly ends before Fermi Energy

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.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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20250712/82be6e71/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: image.png
Type: image/png
Size: 66636 bytes
Desc: image.png
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20250712/82be6e71/attachment.png>