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

Stefano de Gironcoli degironc at sissa.it
Mon Jul 14 14:12:22 CEST 2025


Your calculation is quite big... ( >1000 orbitals ).

Is it a supercell of a smaller system ?  if you were to run a similar 
calculation in a smaller cell would it still produce crazy results ?

stefano

On 14/07/25 13:53, André Luiz Koch Liston wrote:
> Thanks, Stefano. Yes, the results are reproducible and consistent. 
> Strangely, everything runs as expected when kresolveddos is set to 
> false in {prefix}.projwfc.in <http://projwfc.in>. (Though that'd also 
> defeat the very purpose of doing these calculations).
> &PROJWFC
> kresolveddos = .false.
> ...
> /
>
> I should also note that there's no difference whether the calculation 
> preceding the "projwfc.x" step is a 'bands' or 'nscf' calculation.
> I've even recompiled QE-7.2 (as per Vahid's suggestion, just in case) 
> but the same error persists. I'm starting to run out of ideas.
>
> On Mon, Jul 14, 2025 at 4:04 AM Stefano de Gironcoli 
> <degironc at sissa.it> wrote:
>
>     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
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>     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>
>>         <mailto:users-bounces@%E2%80%8Alists.%E2%80%8Aquantum-espresso.%E2%80%8Aorg>
>>         on behalf of André Luiz Koch Liston <alk2244@ columbia. edu>
>>         <mailto:alk2244@%E2%80%8Acolumbia.%E2%80%8Aedu>
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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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>>         civilians worldwide who are victims of terrorism, military
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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  <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.max-2Dcentre.eu&d=DwMDaQ&c=009klHSCxuh5AI1vNQzSO0KGjl4nbi2Q0M1QLJX9BeE&r=-CyxoGv2Hs4gjxMybGsqVAOKuvXHk2d8dyOOhFrMP0M&m=0fIQgLafPNAGW_8az8DLNonwSbRGeH7YS-F29pOw8eExg5oio_3sJxr8MXnuccq0&s=BBq6-mHm-4VllGK6EYWdWzZb_ssoz_30SOHaXkpJVHI&e=>)
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>     _______________________________________________________________________________
>     The Quantum ESPRESSO Foundation stands in solidarity with all
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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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