<div dir="ltr">Remarkably, this is already the primitive cell of my system. Running the example from PP/examples/projected_bands_example results in no issues.</div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Jul 14, 2025 at 8:13 AM Stefano de Gironcoli <<a href="mailto:degironc@sissa.it" target="_blank">degironc@sissa.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>
<div style="display:none;font-size:1px;color:rgb(255,255,255);line-height:1px;height:0px;max-height:0px;opacity:0;overflow:hidden">
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</div>
<div style="display:none;font-size:1px;color:rgb(255,255,255);line-height:1px;max-height:0px;opacity:0;overflow:hidden">ZjQcmQRYFpfptBannerStart</div>
<u></u>
<div dir="ltr" lang="en" id="m_-3277215237119064362m_5541486404434371796pfptBannerrzs9aht" style="display:block;text-align:left;margin:16px 0px;padding:8px 16px;border-radius:4px;min-width:200px;background-color:rgb(208,216,220);border-top:4px solid rgb(144,164,174)">
<div id="m_-3277215237119064362m_5541486404434371796pfptBannerrzs9aht" style="float:left;display:block;margin:0px 0px 1px;max-width:600px">
<div id="m_-3277215237119064362m_5541486404434371796pfptBannerrzs9aht" style="display:block;background-color:rgb(208,216,220);color:rgb(0,0,0);font-family:"Arial",sans-serif;font-weight:bold;font-size:14px;line-height:18px">
This Message Is From an External Sender
</div>
<div id="m_-3277215237119064362m_5541486404434371796pfptBannerrzs9aht" style="display:block;background-color:rgb(208,216,220);color:rgb(0,0,0);font-weight:normal;font-family:"Arial",sans-serif;font-size:12px;line-height:18px;margin-top:2px">
This message came from outside your organization.
</div>
</div>
<div style="clear:both;display:block;line-height:0;font-size:0.01px;height:0px"> </div>
</div>
<u></u>
<div style="display:none;font-size:1px;color:rgb(255,255,255);line-height:1px;max-height:0px;opacity:0;overflow:hidden">ZjQcmQRYFpfptBannerEnd</div>
<div>
<p>Your calculation is quite big... ( >1000 orbitals ). </p>
<p>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 ? <br>
</p>
<p>stefano<br>
</p>
<div>On 14/07/25 13:53, André Luiz Koch
Liston wrote:<br>
</div>
<blockquote type="cite">
<div dir="ltr">
<div>Thanks, Stefano. Yes, the results are reproducible and
consistent. Strangely, everything runs as expected when
kresolveddos is set to false in {prefix}.<a href="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=" target="_blank">projwfc.in</a>.
(Though that'd also defeat the very purpose of doing these
calculations). </div>
<div>&PROJWFC</div>
<div>kresolveddos = .false.</div>
<div>...</div>
<div>/</div>
<div><br>
</div>
<div>I should also note that there's no difference whether the
calculation preceding the "projwfc.x" step is a 'bands' or
'nscf' calculation. </div>
<div>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.</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Mon, Jul 14, 2025 at
4:04 AM Stefano de Gironcoli <<a href="mailto:degironc@sissa.it" target="_blank">degironc@sissa.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>
<div style="display:none;font-size:1px;color:rgb(255,255,255);line-height:1px;height:0px;max-height:0px;opacity:0;overflow:hidden">
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</div>
<div style="display:none;font-size:1px;color:rgb(255,255,255);line-height:1px;max-height:0px;opacity:0;overflow:hidden">ZjQcmQRYFpfptBannerStart</div>
<div dir="ltr" id="m_-3277215237119064362m_5541486404434371796m_1943798607770726913pfptBanneru9jfou2" style="display:block;text-align:left;margin:16px 0px;padding:8px 16px;border-radius:4px;min-width:200px;background-color:rgb(208,216,220);border-top:4px solid rgb(144,164,174)" lang="en">
<div id="m_-3277215237119064362m_5541486404434371796m_1943798607770726913pfptBanneru9jfou2" style="float:left;display:block;margin:0px 0px 1px;max-width:600px">
<div id="m_-3277215237119064362m_5541486404434371796m_1943798607770726913pfptBanneru9jfou2" style="display:block;background-color:rgb(208,216,220);color:rgb(0,0,0);font-family:"Arial",sans-serif;font-weight:bold;font-size:14px;line-height:18px">
This Message Is From an External Sender </div>
<div id="m_-3277215237119064362m_5541486404434371796m_1943798607770726913pfptBanneru9jfou2" style="display:block;background-color:rgb(208,216,220);color:rgb(0,0,0);font-weight:normal;font-family:"Arial",sans-serif;font-size:12px;line-height:18px;margin-top:2px">
This message came from outside your organization. </div>
</div>
<div style="clear:both;display:block;line-height:0;font-size:0.01px;height:0px"> </div>
</div>
<div style="display:none;font-size:1px;color:rgb(255,255,255);line-height:1px;max-height:0px;opacity:0;overflow:hidden">ZjQcmQRYFpfptBannerEnd</div>
<div>
<p>Thanks for your reply,</p>
<p>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.<br>
</p>
<div>and the sum of the pdos for each atomic wfc
projection should sum to (at most) 1</div>
<div><br>
</div>
<div>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 ... <br>
</div>
<div><br>
</div>
<div>Are your results reproducible ? <br>
</div>
<div><br>
</div>
<div>stefano<br>
</div>
<div><br>
</div>
<div>On 12/07/25 17:07, André Luiz Koch Liston wrote:<br>
</div>
<blockquote type="cite">
<div dir="ltr">
<div>We're dealing with 1248 atomic orbitals (natomwfc
= 1248) split into Nb, Se, and Cl</div>
<div>Nb<br>
Valence configuration:<br>
nl pn l occ Rcut Rcut US E
pseu<br>
4S 1 0 2.00 1.000 1.400
-4.288693<br>
5S 2 0 1.00 1.000 1.400
-0.294951<br>
4P 2 1 6.00 1.000 1.700
-2.535104<br>
4D 3 2 4.00 1.000 1.700
-0.224572<br>
Generation configuration:<br>
4S 1 0 2.00 1.000 1.400
-4.288702<br>
5S 2 0 1.00 1.000 1.400
-0.294957<br>
4P 2 1 6.00 1.000 1.700
-2.535113<br>
5P 3 1 0.00 1.000 1.700
-0.500000<br>
4D 3 2 4.00 1.000 1.700
-0.224577<br>
4D 3 2 -2.00 1.000 1.700
0.200000<br>
</div>
<div>Se</div>
<div>nl pn l occ Rcut Rcut
US E pseu<br>
4S 4 0 2.00 0.00000000000 1.50000000000
-1.27090753500<br>
4P 4 1 4.00 0.00000000000 1.50000000000
-0.47850673200<br>
</div>
<div>Cl</div>
<div>nl pn l occ Rcut Rcut
US E pseu<br>
3S 3 0 2.00 0.00000000000 1.30000000000
-1.51543807600<br>
3P 3 1 5.00 0.00000000000 1.30000000000
-0.62926841900<br>
<br>
</div>
<div>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)</div>
<br>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Sat, Jul 12, 2025
at 3:44 AM Stefano de Gironcoli <<a href="mailto:degironc@sissa.it" target="_blank">degironc@sissa.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>
<div style="display:none;font-size:1px;color:rgb(255,255,255);line-height:1px;height:0px;max-height:0px;opacity:0;overflow:hidden">
How many atomic orbitals do you have ? How much
is the sum of the projected |psi|^2 ? Stefano
Get Outlook for Android From: users <a href="mailto:users-bounces@%E2%80%8Alists.%E2%80%8Aquantum-espresso.%E2%80%8Aorg" target="_blank"><users-bounces@ lists. quantum-espresso. org></a>
on behalf of André Luiz Koch Liston <a href="mailto:alk2244@%E2%80%8Acolumbia.%E2%80%8Aedu" target="_blank"><alk2244@ columbia. edu></a></div>
<div style="display:none;font-size:1px;color:rgb(255,255,255);line-height:1px;max-height:0px;opacity:0;overflow:hidden">ZjQcmQRYFpfptBannerStart</div>
<div dir="ltr" id="m_-3277215237119064362m_5541486404434371796m_1943798607770726913m_-7432512449559215188pfptBannerzu60pza" style="display:block;text-align:left;margin:16px 0px;padding:8px 16px;border-radius:4px;min-width:200px;background-color:rgb(208,216,220);border-top:4px solid rgb(144,164,174)" lang="en">
<div id="m_-3277215237119064362m_5541486404434371796m_1943798607770726913m_-7432512449559215188pfptBannerzu60pza" style="float:left;display:block;margin:0px 0px 1px;max-width:600px">
<div id="m_-3277215237119064362m_5541486404434371796m_1943798607770726913m_-7432512449559215188pfptBannerzu60pza" style="display:block;background-color:rgb(208,216,220);color:rgb(0,0,0);font-family:"Arial",sans-serif;font-weight:bold;font-size:14px;line-height:18px">
This Message Is From an External Sender </div>
<div id="m_-3277215237119064362m_5541486404434371796m_1943798607770726913m_-7432512449559215188pfptBannerzu60pza" style="display:block;background-color:rgb(208,216,220);color:rgb(0,0,0);font-weight:normal;font-family:"Arial",sans-serif;font-size:12px;line-height:18px;margin-top:2px">
This message came from outside your
organization. </div>
</div>
<div style="clear:both;display:block;line-height:0;font-size:0.01px;height:0px"> </div>
</div>
<div style="display:none;font-size:1px;color:rgb(255,255,255);line-height:1px;max-height:0px;opacity:0;overflow:hidden">ZjQcmQRYFpfptBannerEnd</div>
<div>
<div style="font-family:Aptos,Aptos_MSFontService,-apple-system,Roboto,Arial,Helvetica,sans-serif;font-size:12pt" dir="auto"> How many atomic orbitals do you
have ?</div>
<div style="font-family:Aptos,Aptos_MSFontService,-apple-system,Roboto,Arial,Helvetica,sans-serif;font-size:12pt" dir="auto"> How much is the sum of the
projected |psi|^2 ?</div>
<div style="font-family:Aptos,Aptos_MSFontService,-apple-system,Roboto,Arial,Helvetica,sans-serif;font-size:12pt" dir="auto"> Stefano</div>
<div id="m_-3277215237119064362m_5541486404434371796m_1943798607770726913m_-7432512449559215188ms-outlook-mobile-body-separator-line" dir="auto"><br>
</div>
<div id="m_-3277215237119064362m_5541486404434371796m_1943798607770726913m_-7432512449559215188ms-outlook-mobile-signature" dir="auto" style="font-family:Aptos,Aptos_MSFontService,-apple-system,Roboto,Arial,Helvetica,sans-serif;font-size:12pt">
Get <a href="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=" target="_blank">Outlook
for Android</a></div>
<hr style="display:inline-block;width:98%">
<div id="m_-3277215237119064362m_5541486404434371796m_1943798607770726913m_-7432512449559215188divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>From:</b>
users <<a href="mailto:users-bounces@lists.quantum-espresso.org" target="_blank">users-bounces@lists.quantum-espresso.org</a>>
on behalf of André Luiz Koch Liston <<a href="mailto:alk2244@columbia.edu" target="_blank">alk2244@columbia.edu</a>><br>
<b>Sent:</b> Friday, July 11, 2025 11:25:06
PM<br>
<b>To:</b> <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>
<<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
<b>Subject:</b> [QE-users] [QE-GPU] pDOS
abruptly ends before Fermi Energy</font>
<div> </div>
</div>
<div>
<div dir="ltr">
<div>Dear QE users, </div>
<div>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:</div>
<div><br>
</div>
<div>...</div>
<div>==== e( 557) = 2.90731 eV ==== <br>
psi =
0.010*[#1204]+0.010*[#1208]+0.010*[#1212]+0.010*[#1216]+0.010*[#1220]<br>
+0.010*[#1224]+...+0.001*[# 797]<br>
|psi|^2 = 0.991<br>
==== e( 558) = 2.91135 eV ==== <br>
psi =
0.011*[#1156]+0.011*[#1160]+0.011*[#1164]+0.011*[#1168]+0.009*[#
514]<br>
+0.009*[# 518]+0.009*[#
522]+..+0.001*[#1004]+0.001*[#1008]+0.001*[#1012]<br>
+0.001*[#1016]+0.001*[#1020]+0.001*[#1024]<br>
|psi|^2 = 0.987<br>
==== e( 559) = 2.91694 eV ==== <br>
psi =
0.004*[#1156]+0.004*[#1164]+0.003*[#1160]+0.003*[#1168]+0.003*[#1004]<br>
+0.003*[#1020]+0.003*[#1239]+...+0.001*[#1008]+0.001*[#1203]<br>
+0.001*[#1219]+0.001*[#
459]+0.001*[# 479]<br>
|psi|^2 = 0.337<br>
==== e( 560) = 2.91818 eV ==== <br>
<br>
|psi|^2 = 0.000<br>
==== e( 561) = 2.92904 eV ==== <br>
<br>
|psi|^2 = 0.000<br>
==== e( 562) = 2.93008 eV ==== <br>
</div>
<div>...</div>
<div><br>
</div>
<div>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:</div>
<div><br>
</div>
<div><img src="cid:ii_19809f86188cb971f161" alt="image.png" width="558" height="401"></div>
<div># ik E (eV) dos(E) pdos(E)</div>
<div>...</div>
<div> 1 6.862 0.346E+02 0.000E+00<br>
1 6.872 0.515E+02 0.000E+00<br>
1 6.882 0.104E+02 0.000E+00<br>
1 6.892 0.287E+00 0.000E+00<br>
1 6.902 0.634E+00 0.000E+00<br>
1 6.912 0.161E+02 0.000E+00<br>
1 6.922 0.556E+02 0.000E+00<br>
1 6.932 0.260E+02 0.000E+00<br>
1 6.942 0.164E+01 0.000E+00<br>
1 6.952 0.140E-01 0.000E+00<br>
1 6.962 0.162E-04 0.000E+00<br>
<b> 1 6.972 0.254E-08 0.000E+00
- ~Fermi Energy</b><br>
1 6.982 0.538E-13 0.000E+00<br>
1 6.992 0.000E+00 0.000E+00<br>
1 7.002 0.000E+00 0.000E+00<br>
1 7.012 0.000E+00 0.000E+00<br>
1 7.022 0.236E-11 0.000E+00<br>
1 7.032 0.574E-07 0.000E+00<br>
1 7.042 0.189E-03 0.000E+00<br>
1 7.052 0.845E-01 0.000E+00<br>
1 7.062 0.510E+01 0.000E+00<br>
1 7.072 0.417E+02 0.000E+00<br>
1 7.082 0.461E+02 0.000E+00<br>
1 7.092 0.690E+01 0.000E+00</div>
<div>...</div>
<div><br>
</div>
<div>Code version: QE 7.4.1 (GPU enabled)<br>
Pseudopotentials:</div>
<div> - Cl 35.453
cl_pbesol_v1.4.uspp.F.UPF<br>
- Nb 92.90638
Nb.pbesol-spn-kjpaw_psl.0.3.0.UPF<br>
- Se 78.96 se_pbesol_v1.uspp.F.UPF</div>
<div>nbnd = 1100</div>
<div>Calculation type: SCF (pw.x) → Bands
(pw.x) → projwfc.x → bands.x<br>
</div>
<div><br>
</div>
<div>Has this issue been seen before? What
steps may I take to troubleshoot this?</div>
<br>
<span>-- </span><br>
<div dir="ltr">
<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><font face="arial, sans-serif">Columbia
University</font></div>
</div>
</div>
</div>
</div>
</div>
_______________________________________________________________________________<br>
The Quantum ESPRESSO Foundation stands in
solidarity with all civilians worldwide who are
victims of terrorism, military aggression, and
indiscriminate warfare.<br>
--------------------------------------------------------------------------------<br>
Quantum ESPRESSO is supported by MaX (<a href="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=" rel="noreferrer" target="_blank">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=</a>
)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<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=5fokPCkla7G3j0EXdf60ebC1pD_eDNinDgcatpU-7tUL1sG-bN05GAZ2BcBsnOr-&s=ZZqhiB5Wlt0dbI5WJCJBsQLRjGUrTlfUuU6C2VbJYe8&e=" rel="noreferrer" 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=5fokPCkla7G3j0EXdf60ebC1pD_eDNinDgcatpU-7tUL1sG-bN05GAZ2BcBsnOr-&s=ZZqhiB5Wlt0dbI5WJCJBsQLRjGUrTlfUuU6C2VbJYe8&e=</a>
</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>
<br>
<fieldset></fieldset>
<pre>_______________________________________________________________________________
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=DwMDaQ&c=009klHSCxuh5AI1vNQzSO0KGjl4nbi2Q0M1QLJX9BeE&r=-CyxoGv2Hs4gjxMybGsqVAOKuvXHk2d8dyOOhFrMP0M&m=0fIQgLafPNAGW_8az8DLNonwSbRGeH7YS-F29pOw8eExg5oio_3sJxr8MXnuccq0&s=BBq6-mHm-4VllGK6EYWdWzZb_ssoz_30SOHaXkpJVHI&e=" target="_blank">www.max-centre.eu</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=DwMDaQ&c=009klHSCxuh5AI1vNQzSO0KGjl4nbi2Q0M1QLJX9BeE&r=-CyxoGv2Hs4gjxMybGsqVAOKuvXHk2d8dyOOhFrMP0M&m=0fIQgLafPNAGW_8az8DLNonwSbRGeH7YS-F29pOw8eExg5oio_3sJxr8MXnuccq0&s=e8Nr7ASRzEUAXSMdVSHjaugMc-Noti4iIMEo7YtIfqc&e=" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></pre>
</blockquote>
</div>
_______________________________________________________________________________<br>
The Quantum ESPRESSO Foundation stands in solidarity with
all civilians worldwide who are victims of terrorism,
military aggression, and indiscriminate warfare.<br>
--------------------------------------------------------------------------------<br>
Quantum ESPRESSO is supported by MaX (<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=" rel="noreferrer" 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>
)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<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=" rel="noreferrer" 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>
</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>
<br>
<fieldset></fieldset>
<pre>_______________________________________________________________________________
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=DwMDaQ&c=009klHSCxuh5AI1vNQzSO0KGjl4nbi2Q0M1QLJX9BeE&r=-CyxoGv2Hs4gjxMybGsqVAOKuvXHk2d8dyOOhFrMP0M&m=fgrgZPxFb6FT_NxcX4lFNAniQbo0Y41jfAVIFiVJPl5GG4bcR2ICCvpQVmOf65n0&s=N_60fi9llizfJ5oNNQGYhHvgh2ng-miThQB1JuFnUEw&e=" target="_blank">www.max-centre.eu</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=DwMDaQ&c=009klHSCxuh5AI1vNQzSO0KGjl4nbi2Q0M1QLJX9BeE&r=-CyxoGv2Hs4gjxMybGsqVAOKuvXHk2d8dyOOhFrMP0M&m=fgrgZPxFb6FT_NxcX4lFNAniQbo0Y41jfAVIFiVJPl5GG4bcR2ICCvpQVmOf65n0&s=5_Dh3iRKH92lDXWGlZ32OQdtO8RVrQy8egwWcsa5-NI&e=" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></pre>
</blockquote>
</div>
_______________________________________________________________________________<br>
The Quantum ESPRESSO Foundation stands in solidarity with all civilians worldwide who are victims of terrorism, military aggression, and indiscriminate warfare.<br>
--------------------------------------------------------------------------------<br>
Quantum ESPRESSO is supported by MaX (<a href="https://urldefense.proofpoint.com/v2/url?u=http-3A__www.max-2Dcentre.eu&d=DwICAg&c=009klHSCxuh5AI1vNQzSO0KGjl4nbi2Q0M1QLJX9BeE&r=-CyxoGv2Hs4gjxMybGsqVAOKuvXHk2d8dyOOhFrMP0M&m=fgrgZPxFb6FT_NxcX4lFNAniQbo0Y41jfAVIFiVJPl5GG4bcR2ICCvpQVmOf65n0&s=N_60fi9llizfJ5oNNQGYhHvgh2ng-miThQB1JuFnUEw&e=" rel="noreferrer" target="_blank">https://urldefense.proofpoint.com/v2/url?u=http-3A__www.max-2Dcentre.eu&d=DwICAg&c=009klHSCxuh5AI1vNQzSO0KGjl4nbi2Q0M1QLJX9BeE&r=-CyxoGv2Hs4gjxMybGsqVAOKuvXHk2d8dyOOhFrMP0M&m=fgrgZPxFb6FT_NxcX4lFNAniQbo0Y41jfAVIFiVJPl5GG4bcR2ICCvpQVmOf65n0&s=N_60fi9llizfJ5oNNQGYhHvgh2ng-miThQB1JuFnUEw&e=</a> )<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<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=fgrgZPxFb6FT_NxcX4lFNAniQbo0Y41jfAVIFiVJPl5GG4bcR2ICCvpQVmOf65n0&s=5_Dh3iRKH92lDXWGlZ32OQdtO8RVrQy8egwWcsa5-NI&e=" rel="noreferrer" 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=fgrgZPxFb6FT_NxcX4lFNAniQbo0Y41jfAVIFiVJPl5GG4bcR2ICCvpQVmOf65n0&s=5_Dh3iRKH92lDXWGlZ32OQdtO8RVrQy8egwWcsa5-NI&e=</a> </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>