<div dir="ltr"><div>Dear QE users,</div><div><br></div><div>During phonon calculation I put nq1=3, nq2=3, nq3=1. It is giving error "Error in routine read_qu (1): nq1, nq2, or nq3 do not match". I tried with other combination (2 2 1. 4 4 1), but getting the same error. Please kindly suggest what to do on this. <br></div><div><br></div><div><br></div><div><br></div><div><div><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><b style="color:rgb(34,34,34)"><font color="#0000ff">Thanks in advance<br></font></b><div style="color:rgb(34,34,34)"><b><font size="4" face="monospace" color="#0000ff">Soumendra Kumar Das</font></b></div><div style="color:rgb(34,34,34)"><font face="monospace" color="#0000ff"><b>Postdoc. Research Scholar</b></font></div><div style="color:rgb(34,34,34)"><font face="monospace"><b style="color:rgb(0,0,255)">School of Physical Sciences</b><br></font></div><div style="color:rgb(34,34,34)"><div dir="ltr"><font face="monospace" color="#0000ff"><b>National Institute of Science Education and Research (NISER), </b><b>Bhubaneswar</b></font></div><div dir="ltr"><font face="monospace" color="#0000ff"><b>PO- Bhimpur-Padanpur, Via- Jatni, District:- Khurda</b><br></font><blockquote style="margin:0px 0px 0px 40px;border:medium none;padding:0px"></blockquote><b><font face="monospace" color="#0000ff">PIN – 752050, Odisha, INDIA</font></b></div></div></div></div></div><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Jul 4, 2022 at 3:30 PM <<a href="mailto:users-request@lists.quantum-espresso.org">users-request@lists.quantum-espresso.org</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">Send users mailing list submissions to<br>
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Today's Topics:<br>
<br>
1. ldos for a sphere (Aleksandra Oranskaia)<br>
2. problem compiling qe 7.1 (<a href="mailto:fede@fq.edu.uy" target="_blank">fede@fq.edu.uy</a>)<br>
3. Re: problem compiling qe 7.1 (Mahmoud Payami Shabestari)<br>
4. Re: problem compiling qe 7.1 (<a href="mailto:fede@fq.edu.uy" target="_blank">fede@fq.edu.uy</a>)<br>
5. electron phonon coupling (Soumendra Kumar Das)<br>
6. Re: electron phonon coupling (Soumendra Kumar Das)<br>
7. Re: electron phonon coupling (<a href="mailto:patrizio.graziosi@cnr.it" target="_blank">patrizio.graziosi@cnr.it</a>)<br>
<br>
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----------------------------------------------------------------------<br>
<br>
Message: 1<br>
Date: Sun, 3 Jul 2022 20:58:03 +0300<br>
From: Aleksandra Oranskaia <<a href="mailto:aleksandra.oranskaia@kaust.edu.sa" target="_blank">aleksandra.oranskaia@kaust.edu.sa</a>><br>
To: Quantum Espresso users Forum <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
Subject: [QE-users] ldos for a sphere<br>
Message-ID:<br>
<CALTr345WO=0eSZzboZjLK6QznzcsazoQJuC63FA=<a href="mailto:WwTJ-KF6iQ@mail.gmail.com" target="_blank">WwTJ-KF6iQ@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear users and developers,<br>
<br>
I am wondering if there is a functionality in QE that would allow to<br>
integrate dos [not for the parallelepiped boxes with n_proj_boxes in<br>
projwfc.x but] for the spheres?<br>
<br>
Something like described for vasp in doi:10.1038/nature11812 where they<br>
obtained dos around point X (please see p5 of SI, 2nd part of the page).<br>
<br>
Thanks in advance,<br>
Al.<br>
-- <br>
Best wishes,<br>
Alex (she/her/hers),<br>
phd candidate in chemical sciences<br>
'I.. a universe of atoms, an atom in the universe' (Richard P. Feynman)<br>
<a href="https://cpms.kaust.edu.sa/" rel="noreferrer" target="_blank">https://cpms.kaust.edu.sa/</a><br>
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Message: 2<br>
Date: Sun, 3 Jul 2022 17:47:46 -0300 (UYT)<br>
From: <a href="mailto:fede@fq.edu.uy" target="_blank">fede@fq.edu.uy</a><br>
To: <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
Subject: [QE-users] problem compiling qe 7.1<br>
Message-ID:<br>
<<a href="mailto:a4a708a036b8b1b3971c200349c7907d.squirrel@webmail.fq.edu.uy" target="_blank">a4a708a036b8b1b3971c200349c7907d.squirrel@webmail.fq.edu.uy</a>><br>
Content-Type: text/plain;charset=iso-8859-1<br>
<br>
Hello,<br>
I tried to compile qe 7.1 in parallel mode on ubuntu 20.04 issuing the<br>
following commands (as suggested in the manual):<br>
<br>
./configure -with-scalapack=intel<br>
make all<br>
<br>
Intel libraries and compiler were successfully detected but the<br>
compilation aborted with the following error:<br>
<br>
fox_init_module.f90(6): error #7002: Error in opening the compiled module<br>
file. Check INCLUDE paths.<br>
<br>
Is the Fox package to be compiled prior to qe compilation? I didn?t see<br>
this mentioned in the manual. Just in case, I went to the Fox directory<br>
and tried to compile it but I received and error related to m4 not being<br>
found. So I guess this is not the way to solve the issue.<br>
<br>
Any ideas?<br>
Thaks a lot for your help.<br>
Federico<br>
<br>
<br>
<br>
------------------------------<br>
<br>
Message: 3<br>
Date: Mon, 04 Jul 2022 01:58:02 +0430<br>
From: "Mahmoud Payami Shabestari" <<a href="mailto:mpayami@aeoi.org.ir" target="_blank">mpayami@aeoi.org.ir</a>><br>
To: "Quantum ESPRESSO users Forum" <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
Subject: Re: [QE-users] problem compiling qe 7.1<br>
Message-ID: <<a href="mailto:WC20220703212802.11047F@aeoi.org.ir" target="_blank">WC20220703212802.11047F@aeoi.org.ir</a>><br>
Content-Type: text/plain; charset="iso-8859-1"<br>
<br>
Dear Federico,<br>
<br>
<br>
<br>
Hi.<br>
<br>
I had the same issue.<br>
<br>
m4 is one of the Linux packages that is needed and you have to install it <br>
before configuration of QE.<br>
<br>
If you have downloaded the QE-7.1 from the official QE download site, then <br>
you wont need any thing more.<br>
<br>
<br>
<br>
Bests,<br>
<br>
Mahmoud<br>
<br>
<br>
<br>
NSTRI, AEOI, Tehran, Iran<br>
<br>
<br>
<br>
Email: <a href="mailto:mpayami@aeoi.org.ir" target="_blank">mpayami@aeoi.org.ir</a><br>
Phone: +98 (0)21 82066504<br>
--------------------------------------------------------<br>
<br>
<br>
<br>
<br>
From: <a href="mailto:fede@fq.edu.uy" target="_blank">fede@fq.edu.uy</a><br>
To: <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
Date: Sun, 3 Jul 2022 17:47:46 -0300 (UYT)<br>
Subject: [QE-users] problem compiling qe 7.1<br>
<br>
<br>
Hello,<br>
I tried to compile qe 7.1 in parallel mode on ubuntu 20.04 issuing the<br>
following commands (as suggested in the manual):<br>
<br>
./configure -with-scalapack=intel<br>
make all<br>
<br>
Intel libraries and compiler were successfully detected but the<br>
compilation aborted with the following error:<br>
<br>
fox_init_module.f90(6): error #7002: Error in opening the compiled module<br>
file. Check INCLUDE paths.<br>
<br>
Is the Fox package to be compiled prior to qe compilation? I didn?t see<br>
this mentioned in the manual. Just in case, I went to the Fox directory<br>
and tried to compile it but I received and error related to m4 not being<br>
found. So I guess this is not the way to solve the issue.<br>
<br>
Any ideas?<br>
Thaks a lot for your help.<br>
Federico<br>
<br>
_______________________________________________<br>
The Quantum ESPRESSO community stands by the Ukrainian<br>
people and expresses its concerns about the devastating<br>
effects that the Russian military offensive has on their<br>
country and on the free and peaceful scientific, cultural,<br>
and economic cooperation amongst peoples<br>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
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<br>
------------------------------<br>
<br>
Message: 4<br>
Date: Sun, 3 Jul 2022 19:13:43 -0300 (UYT)<br>
From: <a href="mailto:fede@fq.edu.uy" target="_blank">fede@fq.edu.uy</a><br>
To: "Mahmoud Payami Shabestari" <<a href="mailto:mpayami@aeoi.org.ir" target="_blank">mpayami@aeoi.org.ir</a>>, "Quantum<br>
ESPRESSO users Forum" <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
Subject: Re: [QE-users] problem compiling qe 7.1<br>
Message-ID:<br>
<<a href="mailto:ea83d40c0b42b02c25dc51b433ff65f7.squirrel@webmail.fq.edu.uy" target="_blank">ea83d40c0b42b02c25dc51b433ff65f7.squirrel@webmail.fq.edu.uy</a>><br>
Content-Type: text/plain;charset=iso-8859-1<br>
<br>
Dear Mahmoud,<br>
Thanks for your reply. Yes, I have downloaded the code from the official<br>
site (<a href="https://www.quantum-espresso.org" rel="noreferrer" target="_blank">https://www.quantum-espresso.org</a>).I will install the m4 package and<br>
try again.<br>
Regards,<br>
Federico<br>
<br>
> Dear Federico,<br>
><br>
><br>
><br>
> Hi.<br>
><br>
> I had the same issue.<br>
><br>
> m4 is one of the Linux packages that is needed and you have to install it<br>
> before configuration of QE.<br>
><br>
> If you have downloaded the QE-7.1 from the official QE download site, then<br>
> you wont need any thing more.<br>
><br>
><br>
><br>
> Bests,<br>
><br>
> Mahmoud<br>
><br>
><br>
><br>
> NSTRI, AEOI, Tehran, Iran<br>
><br>
><br>
><br>
> Email: <a href="mailto:mpayami@aeoi.org.ir" target="_blank">mpayami@aeoi.org.ir</a><br>
> Phone: +98 (0)21 82066504<br>
> --------------------------------------------------------<br>
><br>
><br>
><br>
><br>
> From: <a href="mailto:fede@fq.edu.uy" target="_blank">fede@fq.edu.uy</a><br>
> To: <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
> Date: Sun, 3 Jul 2022 17:47:46 -0300 (UYT)<br>
> Subject: [QE-users] problem compiling qe 7.1<br>
><br>
><br>
> Hello,<br>
> I tried to compile qe 7.1 in parallel mode on ubuntu 20.04 issuing the<br>
> following commands (as suggested in the manual):<br>
><br>
> ./configure -with-scalapack=intel<br>
> make all<br>
><br>
> Intel libraries and compiler were successfully detected but the<br>
> compilation aborted with the following error:<br>
><br>
> fox_init_module.f90(6): error #7002: Error in opening the compiled module<br>
> file. Check INCLUDE paths.<br>
><br>
> Is the Fox package to be compiled prior to qe compilation? I didn?t see<br>
> this mentioned in the manual. Just in case, I went to the Fox directory<br>
> and tried to compile it but I received and error related to m4 not being<br>
> found. So I guess this is not the way to solve the issue.<br>
><br>
> Any ideas?<br>
> Thaks a lot for your help.<br>
> Federico<br>
><br>
> _______________________________________________<br>
> The Quantum ESPRESSO community stands by the Ukrainian<br>
> people and expresses its concerns about the devastating<br>
> effects that the Russian military offensive has on their<br>
> country and on the free and peaceful scientific, cultural,<br>
> and economic cooperation amongst peoples<br>
> _______________________________________________<br>
> Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</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://lists.quantum-espresso.org/mailman/listinfo/users_______________________________________________" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users_______________________________________________</a><br>
> The Quantum ESPRESSO community stands by the Ukrainian<br>
> people and expresses its concerns about the devastating<br>
> effects that the Russian military offensive has on their<br>
> country and on the free and peaceful scientific, cultural,<br>
> and economic cooperation amongst peoples<br>
> _______________________________________________<br>
> Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</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://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
<br>
<br>
<br>
<br>
------------------------------<br>
<br>
Message: 5<br>
Date: Mon, 4 Jul 2022 12:54:01 +0530<br>
From: Soumendra Kumar Das <<a href="mailto:soumendra1591@niser.ac.in" target="_blank">soumendra1591@niser.ac.in</a>><br>
To: <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
Subject: [QE-users] electron phonon coupling<br>
Message-ID:<br>
<CACZ4zaCg0=<a href="mailto:ApPi-aPXgFVp6Rf--ijguM8VrsgnZUsSAPEYoJjA@mail.gmail.com" target="_blank">ApPi-aPXgFVp6Rf--ijguM8VrsgnZUsSAPEYoJjA@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear QE users,<br>
I was trying for el-ph calculation with spin orbit coupling but got an<br>
error.<br>
<br>
Error in routine phq_readin (1):<br>
el-ph coefficient calculation disabled in noncolinear/spinorbit case<br>
<br>
*Thanks and Regards*<br>
*Soumendra Kumar Das*<br>
*Postdoc. Research Scholar*<br>
*School of Physical Sciences*<br>
*National Institute of Science Education and Research (NISER), *<br>
*Bhubaneswar*<br>
*PO- Bhimpur-Padanpur, Via- Jatni, District:- Khurda*<br>
<br>
*PIN ? 752050, Odisha, INDIA*<br>
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<br>
------------------------------<br>
<br>
Message: 6<br>
Date: Mon, 4 Jul 2022 12:55:43 +0530<br>
From: Soumendra Kumar Das <<a href="mailto:soumendra1591@niser.ac.in" target="_blank">soumendra1591@niser.ac.in</a>><br>
To: <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
Subject: Re: [QE-users] electron phonon coupling<br>
Message-ID:<br>
<<a href="mailto:CACZ4zaDJV46Sio3nZeNiGh7uwH2tWhQkpwLPoWpTku18PaoOmA@mail.gmail.com" target="_blank">CACZ4zaDJV46Sio3nZeNiGh7uwH2tWhQkpwLPoWpTku18PaoOmA@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
The tutorial suggested including SOC for heavy elements. But I got this<br>
error. Please kindly suggest me what to do on this<br>
*Thanks and Regards*<br>
*Soumendra Kumar Das*<br>
*Postdoc. Research Scholar*<br>
*School of Physical Sciences*<br>
*National Institute of Science Education and Research (NISER), *<br>
*Bhubaneswar*<br>
*PO- Bhimpur-Padanpur, Via- Jatni, District:- Khurda*<br>
<br>
*PIN ? 752050, Odisha, INDIA*<br>
<br>
<br>
On Mon, Jul 4, 2022 at 12:54 PM Soumendra Kumar Das <<br>
<a href="mailto:soumendra1591@niser.ac.in" target="_blank">soumendra1591@niser.ac.in</a>> wrote:<br>
<br>
> Dear QE users,<br>
> I was trying for el-ph calculation with spin orbit coupling but got an<br>
> error.<br>
><br>
> Error in routine phq_readin (1):<br>
> el-ph coefficient calculation disabled in noncolinear/spinorbit case<br>
><br>
> *Thanks and Regards*<br>
> *Soumendra Kumar Das*<br>
> *Postdoc. Research Scholar*<br>
> *School of Physical Sciences*<br>
> *National Institute of Science Education and Research (NISER), *<br>
> *Bhubaneswar*<br>
> *PO- Bhimpur-Padanpur, Via- Jatni, District:- Khurda*<br>
><br>
> *PIN ? 752050, Odisha, INDIA*<br>
><br>
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<br>
------------------------------<br>
<br>
Message: 7<br>
Date: Mon, 04 Jul 2022 10:15:58 +0200<br>
From: <a href="mailto:patrizio.graziosi@cnr.it" target="_blank">patrizio.graziosi@cnr.it</a><br>
To: <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
Subject: Re: [QE-users] electron phonon coupling<br>
Message-ID:<br>
<<a href="mailto:20220704101558.Horde.AI8SgavpZYBnxl8ZbOMoOye@webmail.cnr.it" target="_blank">20220704101558.Horde.AI8SgavpZYBnxl8ZbOMoOye@webmail.cnr.it</a>><br>
Content-Type: text/plain; charset=utf-8; format=flowed; DelSp=Yes<br>
<br>
Hi Sumedra,<br>
<br>
I encountered the same issue - I'm also interested in exploring e-ph <br>
interaction - and I think that in doing ph. calc. you should simply <br>
avoid using the SOC.<br>
<br>
Does this affect the e-ph evaluation in, for example, cobalt or <br>
bismuth? I dont' know...<br>
<br>
A side question: in ferromagnetic metals is it possible to consider <br>
the different spin up and spin down bands when doing e-ph calc.? I <br>
guess no because we would need of SOC, but hopefully I'm wrong...<br>
<br>
<br>
I see the limited usefulness of my answer, let's also wait for the <br>
developers...<br>
<br>
Patrizio<br>
<br>
<br>
Soumendra Kumar Das via users <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>> ha scritto:<br>
<br>
> The tutorial suggested including SOC for heavy elements. But I got this<br>
> error. Please kindly suggest me what to do on this<br>
> *Thanks and Regards*<br>
> *Soumendra Kumar Das*<br>
> *Postdoc. Research Scholar*<br>
> *School of Physical Sciences*<br>
> *National Institute of Science Education and Research (NISER), *<br>
> *Bhubaneswar*<br>
> *PO- Bhimpur-Padanpur, Via- Jatni, District:- Khurda*<br>
><br>
> *PIN ? 752050, Odisha, INDIA*<br>
><br>
><br>
> On Mon, Jul 4, 2022 at 12:54 PM Soumendra Kumar Das <<br>
> <a href="mailto:soumendra1591@niser.ac.in" target="_blank">soumendra1591@niser.ac.in</a>> wrote:<br>
><br>
>> Dear QE users,<br>
>> I was trying for el-ph calculation with spin orbit coupling but got an<br>
>> error.<br>
>><br>
>> Error in routine phq_readin (1):<br>
>> el-ph coefficient calculation disabled in noncolinear/spinorbit case<br>
>><br>
>> *Thanks and Regards*<br>
>> *Soumendra Kumar Das*<br>
>> *Postdoc. Research Scholar*<br>
>> *School of Physical Sciences*<br>
>> *National Institute of Science Education and Research (NISER), *<br>
>> *Bhubaneswar*<br>
>> *PO- Bhimpur-Padanpur, Via- Jatni, District:- Khurda*<br>
>><br>
>> *PIN ? 752050, Odisha, INDIA*<br>
>><br>
<br>
<br>
<br>
-- <br>
<br>
Patrizio Graziosi, PhD<br>
<br>
Research Scientist<br>
<br>
CNR - ISMN<br>
Institute for the Study of Nanostructured Materials<br>
<br>
<br>
<br>
------------------------------<br>
<br>
Subject: Digest Footer<br>
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The Quantum ESPRESSO community stands by the Ukrainian<br>
people and expresses its concerns about the devastating<br>
effects that the Russian military offensive has on their<br>
country and on the free and peaceful scientific, cultural,<br>
and economic cooperation amongst peoples.<br>
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Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</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://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
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End of users Digest, Vol 180, Issue 2<br>
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