[QE-users] users Digest, Vol 180, Issue 2

Tue Jul 5 06:46:30 CEST 2022

Dear QE users,

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.

*Thanks in advance*
*Soumendra Kumar Das*
*Postdoc. Research Scholar*
*School of Physical Sciences*
*National Institute of Science Education and Research (NISER), *
*Bhubaneswar*
*PO- Bhimpur-Padanpur, Via- Jatni, District:- Khurda*

*PIN – 752050, Odisha, INDIA*

On Mon, Jul 4, 2022 at 3:30 PM <users-request at lists.quantum-espresso.org>
wrote:

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