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

Stefano de Gironcoli degironc at sissa.it
Mon Jul 14 10:03:47 CEST 2025


Thanks for your reply,

I was asking because if things are working properly one would expect the 
sum of |psi|^2 should be less, but quite close, to the number of atomic wfs.

and the sum of the pdos for each atomic wfc projection should sum to (at 
most) 1

It seams that you are missing a lot of wfc weight (as you said in your 
original message). Something wrong in the generation of the atomic 
projectors maybe ...

Are your results reproducible ?

stefano

On 12/07/25 17:07, André Luiz Koch Liston wrote:
> 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> 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>
>     ZjQcmQRYFpfptBannerStart
>     This Message Is From an External Sender
>     This message came from outside your organization.
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>     How many atomic orbitals do you have ?
>     How much is the sum of the projected |psi|^2 ?
>     Stefano
>
>     Get Outlook for Android
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>     ------------------------------------------------------------------------
>     *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
>     _______________________________________________________________________________
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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.
> --------------------------------------------------------------------------------
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
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