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

André Luiz Koch Liston alk2244 at columbia.edu
Mon Jul 14 13:53:47 CEST 2025


Thanks, Stefano. Yes, the results are reproducible and consistent.
Strangely, everything runs as expected when kresolveddos is set to false in
{prefix}.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
> ZjQcmQRYFpfptBannerStart
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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>
>> <users-bounces@%E2%80%8Alists.%E2%80%8Aquantum-espresso.%E2%80%8Aorg> on
>> behalf of André Luiz Koch Liston <alk2244@ columbia. edu>
>> <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: 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
>
> _______________________________________________________________________________
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-- 
Thank you for your time,
André Koch Liston
PhD Researcher in Chemistry
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