[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://
> >>>         urldefense.proofpoint.com/v2/url?
> >>>
> >>> u=http-3A__www.max-2Dcentre.eu&d=DwICAg&c=009klHSCxuh5AI1vNQzSO0KGjl4nbi2Q0M1QLJX9BeE&r=-CyxoGv2Hs4gjxMybGsqVAOKuvXHk2d8dyOOhFrMP0M&m=5fokPCkla7G3j0EXdf60ebC1pD_eDNinDgcatpU-7tUL1sG-bN05GAZ2BcBsnOr-&s=YzsqTsqRs-_FHx5Ow3GyJ5pV1X5YiS3WkTB7YnHCS_Q&e= <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.max-2Dcentre.eu&d=DwICAg&c=009klHSCxuh5AI1vNQzSO0KGjl4nbi2Q0M1QLJX9BeE&r=-CyxoGv2Hs4gjxMybGsqVAOKuvXHk2d8dyOOhFrMP0M&m=5fokPCkla7G3j0EXdf60ebC1pD_eDNinDgcatpU-7tUL1sG-bN05GAZ2BcBsnOr-&s=YzsqTsqRs-_FHx5Ow3GyJ5pV1X5YiS3WkTB7YnHCS_Q&e=>)
> >>>         users mailing list users at lists.quantum-espresso.org
> >>>         <mailto:users at lists.quantum-espresso.org>
> >>>         https://urldefense.proofpoint.com/v2/url?
> >>> <https://urldefense.proofpoint.com/v2/url?%3E%3E%3E>
> >>> u=https-3A__lists.quantum-2Despresso.org_mailman_listinfo_users&d=DwICAg&c=009klHSCxuh5AI1vNQzSO0KGjl4nbi2Q0M1QLJX9BeE&r=-CyxoGv2Hs4gjxMybGsqVAOKuvXHk2d8dyOOhFrMP0M&m=5fokPCkla7G3j0EXdf60ebC1pD_eDNinDgcatpU-7tUL1sG-bN05GAZ2BcBsnOr-&s=ZZqhiB5Wlt0dbI5WJCJBsQLRjGUrTlfUuU6C2VbJYe8&e= <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=>
> >>>
> >>>
> >>>
> >>> <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=
> >>> <https://urldefense.proofpoint.com/v2/url?
> >>> u=https-3A__lists.quantum-2Despresso.org_mailman_listinfo_users&d=DwMDaQ&c=009klHSCxuh5AI1vNQzSO0KGjl4nbi2Q0M1QLJX9BeE&r=-CyxoGv2Hs4gjxMybGsqVAOKuvXHk2d8dyOOhFrMP0M&m=0fIQgLafPNAGW_8az8DLNonwSbRGeH7YS-F29pOw8eExg5oio_3sJxr8MXnuccq0&s=e8Nr7ASRzEUAXSMdVSHjaugMc-Noti4iIMEo7YtIfqc&e=>
> >>
> >> _______________________________________________________________________________
> >>     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>
> >>     https://urldefense.proofpoint.com/v2/url?
> >> <https://urldefense.proofpoint.com/v2/url?%3E%3E>
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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 (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=)
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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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