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

Vahid Askarpour vh261281 at dal.ca
Sat Jul 12 17:19:32 CEST 2025


For projwfc.x, I have had better luck with QE-7.2 than 7.3. Never tried 7.4.

Cheers,
Vahid

Vahid Askarpour
Department of Physics,
Dalhousie University
Halifax, NS,
CANADA

On Jul 12, 2025, at 12:07 PM, André Luiz Koch Liston <alk2244 at columbia.edu> wrote:

CAUTION: The Sender of this email is not from within Dalhousie.
We're dealing with 1248 atomic orbitals (natomwfc = 1248) split into Nb, Se, and Cl
Nb
    Valence configuration:
    nl pn  l   occ       Rcut    Rcut US       E pseu
    4S  1  0  2.00      1.000      1.400    -4.288693
    5S  2  0  1.00      1.000      1.400    -0.294951
    4P  2  1  6.00      1.000      1.700    -2.535104
    4D  3  2  4.00      1.000      1.700    -0.224572
    Generation configuration:
    4S  1  0  2.00      1.000      1.400    -4.288702
    5S  2  0  1.00      1.000      1.400    -0.294957
    4P  2  1  6.00      1.000      1.700    -2.535113
    5P  3  1  0.00      1.000      1.700    -0.500000
    4D  3  2  4.00      1.000      1.700    -0.224577
    4D  3  2 -2.00      1.000      1.700     0.200000
Se
nl pn  l   occ               Rcut            Rcut US             E pseu
4S  4  0  2.00      0.00000000000      1.50000000000     -1.27090753500
4P  4  1  4.00      0.00000000000      1.50000000000     -0.47850673200
Cl
nl pn  l   occ               Rcut            Rcut US             E pseu
3S  3  0  2.00      0.00000000000      1.30000000000     -1.51543807600
3P  3  1  5.00      0.00000000000      1.30000000000     -0.62926841900

The sum of the projected |psi|^2 equals 556.315, well below the 1800.00 electrons distributed along 1080 Kohn-Sham states from the 'sfc' calculation (number of electrons = 1800.00, number of Kohn-Sham states = 1080)


On Sat, Jul 12, 2025 at 3:44 AM Stefano de Gironcoli <degironc at sissa.it<mailto:degironc at sissa.it>> wrote:
How many atomic orbitals do you have ? How much is the sum of the projected |psi|^2 ? Stefano Get Outlook for Android From: users <users-bounces@ lists. quantum-espresso. org> on behalf of André Luiz Koch Liston <alk2244@ columbia. edu>
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How many atomic orbitals do you have ?
How much is the sum of the projected |psi|^2 ?
Stefano

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________________________________
From: users <users-bounces at lists.quantum-espresso.org<mailto:users-bounces at lists.quantum-espresso.org>> on behalf of André Luiz Koch Liston <alk2244 at columbia.edu<mailto:alk2244 at columbia.edu>>
Sent: Friday, July 11, 2025 11:25:06 PM
To: users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org> <users at lists.quantum-espresso.org<mailto: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
_______________________________________________________________________________
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--
Thank you for your time,
André Koch Liston
PhD Researcher in Chemistry
_______________________________________________________________________________
The Quantum ESPRESSO Foundation stands in solidarity with all civilians worldwide who are victims of terrorism, military aggression, and indiscriminate warfare.
--------------------------------------------------------------------------------
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