[QE-users] [QE-GPU] pDOS abruptly ends before Fermi Energy
Paolo Giannozzi
paolo.giannozzi at uniud.it
Mon Jul 14 16:38:45 CEST 2025
Oh well. An input variable was not broadcast. Try this patch (with patch
-p1):
diff --git a/PP/src/projwfc.f90 b/PP/src/projwfc.f90
index 9210fc3a5..88e2f7cef 100644
--- a/PP/src/projwfc.f90
+++ b/PP/src/projwfc.f90
@@ -125,6 +125,7 @@ PROGRAM do_projwfc
CALL mp_bcast( lbinary_data, ionode_id, intra_image_comm )
CALL mp_bcast( lgww, ionode_id, intra_image_comm )
CALL mp_bcast( pawproj, ionode_id, intra_image_comm )
+ CALL mp_bcast( kresolveddos, ionode_id, intra_image_comm )
CALL mp_bcast( tdosinboxes, ionode_id, intra_image_comm )
CALL mp_bcast( n_proj_boxes, ionode_id, intra_image_comm )
CALL mp_bcast( irmin, ionode_id, intra_image_comm )
On 7/14/25 14:00, Paolo Giannozzi wrote:
> If it fits into a single GPU, run it with a single MPI process. In
> parallel it is sometimes hard to figure out what fails how and why
>
> PG
>
> On 7/14/25 13:53, André Luiz Koch Liston wrote:
>>
>> Non ricevi spesso messaggi di posta elettronica da
>> alk2244 at columbia.edu. Scopri perché è importante <https://aka.ms/
>> LearnAboutSenderIdentification>
>>
>>
>> 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 <mailto: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
>> __
>> This Message Is From an External Sender
>> This message came from outside your organization.
>> __
>> ZjQcmQRYFpfptBannerEnd
>>
>> 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 <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>
>>> <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 <https://urldefense.proofpoint.com/v2/
>>> url?
>>>
>>> u=https-3A__aka.ms_AAb9ysg&d=DwMFoQ&c=009klHSCxuh5AI1vNQzSO0KGjl4nbi2Q0M1QLJX9BeE&r=-CyxoGv2Hs4gjxMybGsqVAOKuvXHk2d8dyOOhFrMP0M&m=5fokPCkla7G3j0EXdf60ebC1pD_eDNinDgcatpU-7tUL1sG-bN05GAZ2BcBsnOr-&s=pH2bm8bL5e4b_jqajXVLYxlrAkydn-aPtqW6B20HfcI&e=>
>>>
>>> ------------------------------------------------------------------------
>>> *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
>>>
>>> _______________________________________________________________________________
>>> 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 (https://
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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
>> civilians worldwide who are victims of terrorism, military
>> aggression, and indiscriminate warfare.
>>
>> --------------------------------------------------------------------------------
>> Quantum ESPRESSO is supported by MaX (https://
>> urldefense.proofpoint.com/v2/url?
>>
>> u=http-3A__www.max-2Dcentre.eu&d=DwICAg&c=009klHSCxuh5AI1vNQzSO0KGjl4nbi2Q0M1QLJX9BeE&r=-CyxoGv2Hs4gjxMybGsqVAOKuvXHk2d8dyOOhFrMP0M&m=0fIQgLafPNAGW_8az8DLNonwSbRGeH7YS-F29pOw8eExg5oio_3sJxr8MXnuccq0&s=BBq6-mHm-4VllGK6EYWdWzZb_ssoz_30SOHaXkpJVHI&e= <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.max-2Dcentre.eu&d=DwICAg&c=009klHSCxuh5AI1vNQzSO0KGjl4nbi2Q0M1QLJX9BeE&r=-CyxoGv2Hs4gjxMybGsqVAOKuvXHk2d8dyOOhFrMP0M&m=0fIQgLafPNAGW_8az8DLNonwSbRGeH7YS-F29pOw8eExg5oio_3sJxr8MXnuccq0&s=BBq6-mHm-4VllGK6EYWdWzZb_ssoz_30SOHaXkpJVHI&e=> )
>> users mailing list users at lists.quantum-espresso.org
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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)
>> users mailing list users at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
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