[QE-users] [QE-GPU] pDOS abruptly ends before Fermi Energy
André Luiz Koch Liston
alk2244 at columbia.edu
Mon Jul 14 20:48:54 CEST 2025
Nice catch, I implemented the patch and recompiled. Still no luck: the same
error persists.
Strangely, the example calculations that you mentioned do not fail: both
run well as expected...
The only true difference between the examples and my calculation (besides
type and number of elements) is the K_POINTS offset in the 'scf'
calculation of PP/examples/projected_bands_example
K_POINTS AUTOMATIC
4 4 4 1 1 1
Though I doubt that'd make a difference.
I wonder if I'm running into some unspoken convergence issue given the
(large) size of my system.
On Mon, Jul 14, 2025 at 12:11 PM Paolo Giannozzi <paolo.giannozzi at uniud.it>
wrote:
> 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
> ZjQcmQRYFpfptBannerStart
> This Message Is From an External Sender
> This message came from outside your organization.
>
> ZjQcmQRYFpfptBannerEnd
>
> 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://urldefense.proofpoint.com/v2/url?u=https-3A__aka.ms_&d=DwIDaQ&c=009klHSCxuh5AI1vNQzSO0KGjl4nbi2Q0M1QLJX9BeE&r=-CyxoGv2Hs4gjxMybGsqVAOKuvXHk2d8dyOOhFrMP0M&m=B2j0VTEzaOo2wpc-HCnLHegQ5TAay22KvEw38VjHissPoQB6f_n8rpkjDPoj6dQI&s=yUWULp7A6Nr1TsdE663nK-lSCKCnv_2gPcax76QnD-Q&e=
> >> 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 <https://urldefense.proofpoint.com/v2/url?u=http-3A__projwfc.in&d=DwIDaQ&c=009klHSCxuh5AI1vNQzSO0KGjl4nbi2Q0M1QLJX9BeE&r=-CyxoGv2Hs4gjxMybGsqVAOKuvXHk2d8dyOOhFrMP0M&m=B2j0VTEzaOo2wpc-HCnLHegQ5TAay22KvEw38VjHissPoQB6f_n8rpkjDPoj6dQI&s=IUYrhd3zjc2BflZRwOflBa-QNxsgkZZe8nSnjHUNTo4&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 <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>
> >>> ZjQcmQRYFpfptBannerStart
> >>> This Message Is From an External Sender
> >>> This message came from outside your organization.
> >>> ZjQcmQRYFpfptBannerEnd
> >>> 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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> >>>
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> >>> users mailing list users at lists.quantum-espresso.org
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> >>>
> >>>
> >>>
> >>> <https://urldefense.proofpoint.com/v2/url?u=https-3A__lists.quantum-2Despresso.org_mailman_listinfo_users&d=DwICAg&c=009klHSCxuh5AI1vNQzSO0KGjl4nbi2Q0M1QLJX9BeE&r=-CyxoGv2Hs4gjxMybGsqVAOKuvXHk2d8dyOOhFrMP0M&m=5fokPCkla7G3j0EXdf60ebC1pD_eDNinDgcatpU-7tUL1sG-bN05GAZ2BcBsnOr-&s=ZZqhiB5Wlt0dbI5WJCJBsQLRjGUrTlfUuU6C2VbJYe8&e=%3E%3E%3E%3E%3E%3E%3E%3E%3E%3E%3E%3E%3E> -- 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 (https://urldefense.proofpoint.com/v2/url?u=http-3A__www.max-2Dcentre.eu&d=DwIDaQ&c=009klHSCxuh5AI1vNQzSO0KGjl4nbi2Q0M1QLJX9BeE&r=-CyxoGv2Hs4gjxMybGsqVAOKuvXHk2d8dyOOhFrMP0M&m=B2j0VTEzaOo2wpc-HCnLHegQ5TAay22KvEw38VjHissPoQB6f_n8rpkjDPoj6dQI&s=cberJz5d1WXGr-vjq1x5n5D-AWIojN4gIUAQhIYgL5Y&e= <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=>)
> >>> users mailing listusers at lists.quantum-espresso.org
> >>> <mailto:users at lists.quantum-espresso.org>
> >>> https://urldefense.proofpoint.com/v2/url?u=https-3A__lists.quantum-2Despresso.org_mailman_listinfo_users&d=DwIDaQ&c=009klHSCxuh5AI1vNQzSO0KGjl4nbi2Q0M1QLJX9BeE&r=-CyxoGv2Hs4gjxMybGsqVAOKuvXHk2d8dyOOhFrMP0M&m=B2j0VTEzaOo2wpc-HCnLHegQ5TAay22KvEw38VjHissPoQB6f_n8rpkjDPoj6dQI&s=En50dXojd_0yWYkE1DSPjBqBII4TK5wPmbfjXA6ObDM&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
> >> <mailto:users at lists.quantum-espresso.org>
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> >> <https://urldefense.proofpoint.com/v2/url?%3E%3E>
> >> u=https-3A__lists.quantum-2Despresso.org_mailman_listinfo_users&d=DwICAg&c=009klHSCxuh5AI1vNQzSO0KGjl4nbi2Q0M1QLJX9BeE&r=-CyxoGv2Hs4gjxMybGsqVAOKuvXHk2d8dyOOhFrMP0M&m=0fIQgLafPNAGW_8az8DLNonwSbRGeH7YS-F29pOw8eExg5oio_3sJxr8MXnuccq0&s=e8Nr7ASRzEUAXSMdVSHjaugMc-Noti4iIMEo7YtIfqc&e= <https://urldefense.proofpoint.com/v2/url?u=https-3A__lists.quantum-2Despresso.org_mailman_listinfo_users&d=DwICAg&c=009klHSCxuh5AI1vNQzSO0KGjl4nbi2Q0M1QLJX9BeE&r=-CyxoGv2Hs4gjxMybGsqVAOKuvXHk2d8dyOOhFrMP0M&m=0fIQgLafPNAGW_8az8DLNonwSbRGeH7YS-F29pOw8eExg5oio_3sJxr8MXnuccq0&s=e8Nr7ASRzEUAXSMdVSHjaugMc-Noti4iIMEo7YtIfqc&e=>
> >>
> >>
> >>
> >> <https://urldefense.proofpoint.com/v2/url?u=https-3A__lists.quantum-2Despresso.org_mailman_listinfo_users&d=DwICAg&c=009klHSCxuh5AI1vNQzSO0KGjl4nbi2Q0M1QLJX9BeE&r=-CyxoGv2Hs4gjxMybGsqVAOKuvXHk2d8dyOOhFrMP0M&m=0fIQgLafPNAGW_8az8DLNonwSbRGeH7YS-F29pOw8eExg5oio_3sJxr8MXnuccq0&s=e8Nr7ASRzEUAXSMdVSHjaugMc-Noti4iIMEo7YtIfqc&e=%3E%3E%3E%3E%3E%3E%3E%3E%3E>--
> >> Thank you for your time,
> >> André Koch Liston
> >> PhD Researcher in Chemistry
> >>
> >> _______________________________________________________________________________
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>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
>
>
>
--
Thank you for your time,
André Koch Liston
PhD Researcher in Chemistry
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