<div dir="ltr">Nice catch, I implemented the patch and recompiled. Still no luck: the same error persists.<br>Strangely, the example calculations that you mentioned do not fail: both run well as expected... <br><div><br></div><div>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<br>K_POINTS AUTOMATIC<br>4 4 4 1 1 1<br>Though I doubt that'd make a difference.</div><div><br></div>I wonder if I'm running into some unspoken convergence issue given the (large) size of my system.
</div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Jul 14, 2025 at 12:11 PM Paolo Giannozzi <<a href="mailto:paolo.giannozzi@uniud.it" target="_blank">paolo.giannozzi@uniud.it</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div><u></u>
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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</div>
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<div><pre style="font-family:sans-serif;font-size:100%;white-space:pre-wrap">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
>> <a href="mailto:alk2244@columbia.edu" target="_blank">alk2244@columbia.edu</a>. Scopri perché è importante <<a href="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=" target="_blank">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=</a>
>> LearnAboutSenderIdentification>
>>
>>
>> Thanks, Stefano. Yes, the results are reproducible and consistent.
>> Strangely, everything runs as expected when kresolveddos is set to
>> false in {prefix}.<a href="http://projwfc.in" target="_blank">projwfc.in</a> <<a href="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=" target="_blank">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=</a>>. (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
>> <<a href="mailto:degironc@sissa.it" target="_blank">degironc@sissa.it</a> <mailto:<a href="mailto:degironc@sissa.it" target="_blank">degironc@sissa.it</a>>> 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
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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
>>> <<a href="mailto:degironc@sissa.it" target="_blank">degironc@sissa.it</a> <mailto:<a href="mailto:degironc@sissa.it" target="_blank">degironc@sissa.it</a>>> 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:<a href="mailto:users-bounces@" target="_blank">users-bounces@</a>%E2%80%8Alists.%E2%80%8Aquantum-
>>> espresso.%E2%80%8Aorg> on behalf of André Luiz Koch Liston
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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 <<a href="mailto:users-bounces@lists.quantum-espresso.org" target="_blank">users-bounces@lists.quantum-espresso.org</a>
>>> <mailto:<a href="mailto:users-bounces@lists.quantum-espresso.org" target="_blank">users-bounces@lists.quantum-espresso.org</a>>> on behalf
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>>> *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.
>>>
>>> --------------------------------------------------------------------------------
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>>>
>>>
>>>
>>></a> -- 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 (<a href="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=" target="_blank">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=</a> <https://
>>> <a href="http://urldefense.proofpoint.com/v2/url" target="_blank">urldefense.proofpoint.com/v2/url</a>?
>>> u=<a href="http://http-3A__www.max-2Dcentre.eu" target="_blank">http-3A__www.max-2Dcentre.eu</a>&d=DwMDaQ&c=009klHSCxuh5AI1vNQzSO0KGjl4nbi2Q0M1QLJX9BeE&r=-CyxoGv2Hs4gjxMybGsqVAOKuvXHk2d8dyOOhFrMP0M&m=0fIQgLafPNAGW_8az8DLNonwSbRGeH7YS-F29pOw8eExg5oio_3sJxr8MXnuccq0&s=BBq6-mHm-4VllGK6EYWdWzZb_ssoz_30SOHaXkpJVHI&e=>)
>>> users mailing <a href="mailto:listusers@lists.quantum-espresso.org" target="_blank">listusers@lists.quantum-espresso.org</a>
>>> <mailto:<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>>
>>> <a href="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=" target="_blank">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=</a>
>>> <<a href="https://urldefense.proofpoint.com/v2/url?" target="_blank">https://urldefense.proofpoint.com/v2/url?</a>
>>> 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://
>> <a href="http://urldefense.proofpoint.com/v2/url" target="_blank">urldefense.proofpoint.com/v2/url</a>?
>>
>> u=<a href="http://http-3A__www.max-2Dcentre.eu" target="_blank">http-3A__www.max-2Dcentre.eu</a>&d=DwICAg&c=009klHSCxuh5AI1vNQzSO0KGjl4nbi2Q0M1QLJX9BeE&r=-CyxoGv2Hs4gjxMybGsqVAOKuvXHk2d8dyOOhFrMP0M&m=0fIQgLafPNAGW_8az8DLNonwSbRGeH7YS-F29pOw8eExg5oio_3sJxr8MXnuccq0&s=BBq6-mHm-4VllGK6EYWdWzZb_ssoz_30SOHaXkpJVHI&e= <<a href="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=%3E" target="_blank">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=></a>)
>> users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>
>> <mailto:<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>>
>> <a href="https://urldefense.proofpoint.com/v2/url?%3E%3E" target="_blank">https://urldefense.proofpoint.com/v2/url?
>></a>
>> 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= <<a href="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" target="_blank">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=>
>>
>>
>>
>></a>--
>> 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 (<a href="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=" target="_blank">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=</a>)
>> users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>
>> <a href="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=" target="_blank">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=</a>
>
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
</pre></div>
</div></blockquote></div><div><br clear="all"></div><br><span class="gmail_signature_prefix">-- </span><br><div dir="ltr" class="gmail_signature"><div dir="ltr"><font face="arial, sans-serif">Thank you for your time,</font><div><font face="arial, sans-serif">André Koch Liston<br></font></div><div><font face="arial, sans-serif">PhD Researcher in Chemistry</font></div></div></div>