[QE-users] [QE-GPU] pDOS abruptly ends before Fermi Energy
André Luiz Koch Liston
alk2244 at columbia.edu
Fri Jul 18 23:07:48 CEST 2025
Just to summarize and wrap things up: there's some unknown error I'm
unable to solve.
A simulation sequence 'sfc' => 'bands' => projwfc.x => bands.x that works
well in a small system fails for my larger system -- without outputting or
flagging any error -- under the exact same parallelization and input files
(aside from number of atoms). Specifically, it fails at the projwfc.x step,
in which the ldos(E)/pdos(E) fails to extend up to the Fermi energy as seen
in the *projwfc.out
...
==== e( 557) = 2.91052 eV ====
psi = 0.010*[#1204]+0.010*[#1208]+...
|psi|^2 = 0.991
==== e( 558) = 2.91511 eV ====
psi = 0.012*[#1156]+0.012*[#1160]+...
|psi|^2 = 0.987
==== e( 559) = 2.91701 eV ====
psi = 0.004*[#1156]+0.004*[#1164]+...
|psi|^2 = 0.336
==== e( 560) = 2.91975 eV ====
|psi|^2 = 0.000
==== e( 561) = 2.92422 eV ====
|psi|^2 = 0.000
...
Despite that, the dos(E) has no issues beyond where pdos(E) fails, from
*dat.pdos_tot
# ik E (eV) dos(E) pdos(E)
...
1 4.270 0.998E+02 -0.341E-06
1 4.280 0.996E+02 -0.199E-06
* 1 4.290 0.994E+02 -0.237E-07*
1 4.300 0.993E+02 0.000E+00
1 4.310 0.992E+02 0.000E+00
* 1 4.320 ↓ continues ↓ just 0.0*
...
I'm giving up, a simple DOS projection will have to suffice.
On Mon, Jul 14, 2025 at 8:13 AM Stefano de Gironcoli <degironc at sissa.it>
wrote:
> 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
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> 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
> <https://urldefense.proofpoint.com/v2/url?u=http-3A__projwfc.in&d=DwMDaQ&c=009klHSCxuh5AI1vNQzSO0KGjl4nbi2Q0M1QLJX9BeE&r=-CyxoGv2Hs4gjxMybGsqVAOKuvXHk2d8dyOOhFrMP0M&m=fgrgZPxFb6FT_NxcX4lFNAniQbo0Y41jfAVIFiVJPl5GG4bcR2ICCvpQVmOf65n0&s=bTxM_HdYbiU2IeIrEQf0SaHnXk6IzW11I0Zt_VodB9g&e=>.
> (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@
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>>> <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
>>>
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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
>>>
>>> _______________________________________________________________________________
>>> 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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>>>
>>
>>
>> --
>> 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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>>
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>> _______________________________________________________________________________
>> 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 (
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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=fgrgZPxFb6FT_NxcX4lFNAniQbo0Y41jfAVIFiVJPl5GG4bcR2ICCvpQVmOf65n0&s=N_60fi9llizfJ5oNNQGYhHvgh2ng-miThQB1JuFnUEw&e=>)
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>
> _______________________________________________________________________________
> 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 (
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--
Thank you for your time,
André Koch Liston
PhD Researcher in Chemistry
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