[Pw_forum] Pw_forum Digest, Vol 127, Issue 3

[Paolo Giannozzi]

0) please do not reply to a digest, the subject line is misleading
1) in routine PHonon/PH/ef_shift.f90, replace line
  REAL(DP),SAVE,PUBLIC :: def(3)
with
  COMPLEX(DP),SAVE,PUBLIC :: def(3)
and recompile. It's a bug of v.6.1

On Sat, Feb 3, 2018 at 2:39 PM, Yuhit Gupta <yuhitgupta349 at gmail.com> wrote:

>  Dear quantum users, whenever i am ruing my ph.x on qe-6.1. it does
> not execute the command ph.x. it shows the following error.
> At line 104 of file ef_shift.f90 (unit = 6, file = 'stdout')
> Fortran runtime error: Expected REAL for item 3 in formatted transfer,
> got INTEGER
> (5x,"Pert. #",i3,": Fermi energy shift (Ry) =", 2es15.4)
>  help
> kindly
>
> On Sat, Feb 3, 2018 at 4:30 PM,  <pw_forum-request at pwscf.org> wrote:
> > Send Pw_forum mailing list submissions to
> >         pw_forum at pwscf.org
> >
> > To subscribe or unsubscribe via the World Wide Web, visit
> >         http://pwscf.org/mailman/listinfo/pw_forum
> > or, via email, send a message with subject or body 'help' to
> >         pw_forum-request at pwscf.org
> >
> > You can reach the person managing the list at
> >         pw_forum-owner at pwscf.org
> >
> > When replying, please edit your Subject line so it is more specific
> > than "Re: Contents of Pw_forum digest..."
> >
> >
> > Today's Topics:
> >
> >    1. disordered local moment (DLM) approach (Masoud Rahbarniazi)
> >    2. Re: disordered local moment (DLM) approach (Nicola Marzari)
> >    3. Re: Magnetization Density Calculation (Paolo Giannozzi)
> >    4. Re: Magnetization Density Calculation (Steve Novakov)
> >    5. Re: phonon dispersion by using optimized tetrahedron      method
> >       (Enamul Haque)
> >
> >
> > ----------------------------------------------------------------------
> >
> > Message: 1
> > Date: Fri, 2 Feb 2018 10:59:57 +0000
> > From: Masoud Rahbarniazi <masoudrahbar at modares.ac.ir>
> > Subject: [Pw_forum] disordered local moment (DLM) approach
> > To: "pw_forum at pwscf.org" <pw_forum at pwscf.org>
> > Message-ID: <412c044a6bcc4fffb5e48a2720bb955e at modares.ac.ir>
> > Content-Type: text/plain; charset="iso-8859-1"
> >
> > Dear QE users
> > Can sombody guide me on how to implement disordered local moment (DLM)
> approach for paramagnetic materials? Do I need to do non-collinear
> calculation or a collinear calculation with random up and down spins
> suffices? what is the best supercell size i should use?
> >
> > Thanks
> > Masoud Rahbar Niazi
> > Tarbiat Modares University, Tehran, Iran
> >
> >
> > -------------- next part --------------
> > An HTML attachment was scrubbed...
> > URL: http://pwscf.org/pipermail/pw_forum/attachments/20180202/
> df58c340/attachment-0001.html
> >
> > ------------------------------
> >
> > Message: 2
> > Date: Fri, 2 Feb 2018 12:53:23 +0100
> > From: Nicola Marzari <nicola.marzari at epfl.ch>
> > Subject: Re: [Pw_forum] disordered local moment (DLM) approach
> > To: PWSCF Forum <pw_forum at pwscf.org>,   Masoud Rahbarniazi
> >         <masoudrahbar at modares.ac.ir>
> > Message-ID: <d05e224b-4400-3e2b-04e0-15b77b5b3cb1 at epfl.ch>
> > Content-Type: text/plain; charset=windows-1252; format=flowed
> >
> > On 02/02/2018 11:59, Masoud Rahbarniazi wrote:
> >> Dear QE users
> >> Can sombody guide me on how to implement disordered local moment (DLM)
> >> approach for paramagnetic materials? Do I need to do non-collinear
> >> calculation or a collinear calculation with random up and down spins
> >> suffices? what is the best supercell size i should use?
> >>
> >> Thanks
> >
> >
> > have a look at the recent publications by the Neugebauer group on
> > phonons in paramagnetic iron (collinear, in
> > special-quasi-random-structures).
> >
> >                         nicola
> >
> >> Masoud Rahbar Niazi
> >> Tarbiat Modares University, Tehran, Iran
> >>
> >>
> >>
> >>
> >> _______________________________________________
> >> Pw_forum mailing list
> >> Pw_forum at pwscf.org
> >> http://pwscf.org/mailman/listinfo/pw_forum
> >>
> >
> >
> > --
> > ----------------------------------------------------------------------
> > Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
> > Director, National Centre for Competence in Research NCCR MARVEL, EPFL
> > http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project
> >
> >
> > ------------------------------
> >
> > Message: 3
> > Date: Fri, 2 Feb 2018 14:24:04 +0100
> > From: Paolo Giannozzi <p.giannozzi at gmail.com>
> > Subject: Re: [Pw_forum] Magnetization Density Calculation
> > To: PWSCF Forum <pw_forum at pwscf.org>
> > Message-ID:
> >         <CAPMgbCu4_XALZVBTO8c1rXFbW8dEDh-idQPXPWR5N9=7e_ND7A at mail.
> gmail.com>
> > Content-Type: text/plain; charset="utf-8"
> >
> > plot_num=13 is what you need. Are you sure you have a nonzero
> magnetization?
> >
> > Paolo
> >
> > On Thu, Feb 1, 2018 at 5:06 PM, Steve Novakov <steveeee at umich.edu>
> wrote:
> >
> >> Hello,
> >>
> >> I have replicated some band structure (and other) calculations for a
> >> noncollinear antiferromagnet that I previously completed with VASP. I am
> >> interested in figuring out how to plot the magnetization density in the
> >> unit cell using QE. With VASP, the CHGCAR file contains data in the
> format
> >>
> >> ...
> >>
> >> rho+ rho- mx my mz
> >>
> >> ...
> >>
> >> so it is fairly simple to do. However, I am unable to reproduce this in
> >> QE. From my reading of the pp.x inputs page, I see that there is, for
> the
> >> "plot_num"
> >> variable, two seemingly relevant options:
> >>
> >>
> >>   plot_num=7 : where I then have to specify the spin_component for
> charge,
> >> mx, my, mz. I am unsure what to pass here for "kpoint(i)" and
> "kband(i)". I
> >> just want the total magnetization density in the unit cell, so
> presumably
> >> this is the sum of the band magnetization density weighted by
> occupancy? (I
> >> am not sure about this)
> >>
> >>
> >>
> >>   plot_num=13: when I pass spin_component=1 (or 2, or 3) I get a large
> >> text file full of zeroes.
> >>
> >>
> >>
> >> I notice in the output directory, there are three files called
> >> "magnetization.x.dat" (and y, and z). Does this already contain the
> >> relevant info? What are these files? They seem to be in binary and I
> have
> >> tried importing them using various encodings but it is all gibberish
> thus
> >> far.
> >>
> >>
> >> I would greatly appreciate any guidance in this matter. Thank you.
> >> --
> >> *Steve Novakov*
> >> BASc Engineering Physics
> >> Candidate - PhD Physics
> >> Ferroelectronics Laboratory <http://www.ferroelectronicslab.com>
> >> University of Michigan - Ann Arbor
> >>
> >> _______________________________________________
> >> Pw_forum mailing list
> >> Pw_forum at pwscf.org
> >> http://pwscf.org/mailman/listinfo/pw_forum
> >>
> >
> >
> >
> > --
> > Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> > Phone +39-0432-558216, fax +39-0432-558222
> > -------------- next part --------------
> > An HTML attachment was scrubbed...
> > URL: http://pwscf.org/pipermail/pw_forum/attachments/20180202/
> 089889df/attachment-0001.html
> >
> > ------------------------------
> >
> > Message: 4
> > Date: Fri, 2 Feb 2018 11:22:38 -0500
> > From: Steve Novakov <steveeee at umich.edu>
> > Subject: Re: [Pw_forum] Magnetization Density Calculation
> > To: PWSCF Forum <pw_forum at pwscf.org>, Paolo Giannozzi
> >         <p.giannozzi at gmail.com>
> > Message-ID: <35f143dd-4a22-8aba-ccf7-a47feb643174 at umich.edu>
> > Content-Type: text/plain; charset="utf-8"
> >
> > Hello Paolo,
> >
> > I specify nbnd in the scf calculation and after convergence it shows the
> > (large and nonzero) moments on each atom on the cell. The moments are
> > oriented as I would expect.
> >
> > Is it the case that it relies on the plotting mesh specified in the
> > &PLOT section? I may not have done this correctly.
> >
> > So, I should stick with plotnum=13, specify the direction as stated, and
> > then configure &PLOT to give me the values on the desired grid in the
> > unit cell?
> >
> > Thanks,
> >
> > *Steve Novakov*
> > BASc Engineering Physics
> > Candidate - PhD Physics
> > Ferroelectronics Laboratory <http://www.ferroelectronicslab.com>
> > University of Michigan - Ann Arbor
> > On 2/2/2018 8:24 AM, Paolo Giannozzi wrote:
> >> plot_num=13 is what you need. Are you sure you have a nonzero
> >> magnetization?
> >>
> >> Paolo
> >>
> >> On Thu, Feb 1, 2018 at 5:06 PM, Steve Novakov <steveeee at umich.edu
> >> <mailto:steveeee at umich.edu>> wrote:
> >>
> >>     Hello,
> >>
> >>     I have replicated some band structure (and other) calculations for
> >>     a noncollinear antiferromagnet that I previously completed with
> >>     VASP. I am interested in figuring out how to plot the
> >>     magnetization density in the unit cell using QE. With VASP, the
> >>     CHGCAR file contains data in the format
> >>
> >>     ...
> >>
> >>     rho+ rho- mx my mz
> >>
> >>     ...
> >>
> >>     so it is fairly simple to do. However, I am unable to reproduce
> >>     this in QE. From my reading of the pp.x inputs page, I see that
> >>     there is, for the "plot_num"
> >>     variable, two seemingly relevant options:
> >>
> >>
> >>     ? plot_num=7 : where I then have to specify the spin_component for
> >>     charge, mx, my, mz. I am unsure what to pass here for "kpoint(i)"
> >>     and "kband(i)". I just want the total magnetization density in the
> >>     unit cell, so presumably this is the sum of the band magnetization
> >>     density weighted by occupancy? (I am not sure about this)
> >>
> >>
> >>
> >>     ? plot_num=13: when I pass spin_component=1 (or 2, or 3) I get a
> >>     large text file full of zeroes.
> >>
> >>
> >>
> >>     I notice in the output directory, there are three files called
> >>     "magnetization.x.dat" (and y, and z). Does this already contain
> >>     the relevant info? What are these files? They seem to be in binary
> >>     and I have tried importing them using various encodings but it is
> >>     all gibberish thus far.
> >>
> >>
> >>     I would greatly appreciate any guidance in this matter. Thank you.
> >>
> >>     --
> >>     *Steve Novakov*
> >>     BASc Engineering Physics
> >>     Candidate - PhD Physics
> >>     Ferroelectronics Laboratory <http://www.ferroelectronicslab.com>
> >>     University of Michigan - Ann Arbor
> >>
> >>     _______________________________________________
> >>     Pw_forum mailing list
> >>     Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org>
> >>     http://pwscf.org/mailman/listinfo/pw_forum
> >>     <http://pwscf.org/mailman/listinfo/pw_forum>
> >>
> >>
> >>
> >>
> >> --
> >> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> >> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> >> Phone +39-0432-558216, fax +39-0432-558222
> >>
> >>
> >>
> >> _______________________________________________
> >> Pw_forum mailing list
> >> Pw_forum at pwscf.org
> >> http://pwscf.org/mailman/listinfo/pw_forum
> >
> > -------------- next part --------------
> > An HTML attachment was scrubbed...
> > URL: http://pwscf.org/pipermail/pw_forum/attachments/20180202/
> a533f487/attachment-0001.html
> >
> > ------------------------------
> >
> > Message: 5
> > Date: Fri, 02 Feb 2018 17:21:20 +0000
> > From: Enamul Haque <enamulaps at gmail.com>
> > Subject: Re: [Pw_forum] phonon dispersion by using optimized
> >         tetrahedron     method
> > To: pw_forum at pwscf.org
> > Message-ID:
> >         <CAJUa1fQx3kOq6LiymOPvXPm9oPQW4FZ0UPMEB=UkLR_W95myaw at mail.
> gmail.com>
> > Content-Type: text/plain; charset="utf-8"
> >
> > Dear Dr. Mitsuaki Kawamura,
> >
> > Thank you for information! I have found that with non-shifted q-point,
> > alpha2f gives the error, cannot locate k-point, in optimized tetrahedron
> > method. Other calculation is ok. Please inform me how can I solve it!
> >
> > Best regards
> > Enamul Haque
> >
> >
> > On Thu, Feb 1, 2018 at 9:51 PM Mitsuaki Kawamura <
> > mkawamura at issp.u-tokyo.ac.jp> wrote:
> >
> >> Dear Dr. Enamul Haque
> >>
> >> Sorry, q2r.x does not work on the shifted q-grid.
> >> Please use the regular (unshifted) grid.
> >>
> >> Best regards,
> >> Mitsuaki Kawamura
> >>
> >> From: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] On
> >> Behalf Of Enamul Haque
> >> Sent: Thursday, February 1, 2018 11:51 PM
> >> To: pw_forum at pwscf.org
> >> Subject: Re: [Pw_forum] phonon dispersion by using optimized tetrahedron
> >> method
> >>
> >> Dear Dr. Mitsuaki Kawamura,
> >>
> >> Thank you for your great information. Can you please tell me, how to do
> >> so? Basically, after calculation of dynamical matrix, then can I run
> q2r in
> >> the 6.2.1 version? I use q-shift, then q2r does not work, you know this.
> >> Please tell me details
> >> Best regards
> >> Enamul Haque
> >>
> >> On Thu, Feb 1, 2018 at 8:07 PM Mitsuaki Kawamura <mailto:
> >> mkawamura at issp.u-tokyo.ac.jp> wrote:
> >> Dear Dr. Enamul Haque
> >>
> >> Hello,
> >>
> >> QE v 6.2.1 supports the calculation of the phonon dispersion
> interpolated
> >> from the result of DFPT with the optimized tetrahedron method.
> >>
> >> Best regards,
> >> Mitsuaki Kawamura
> >>
> >> --
> >> ------------------------------------------------------
> >> Dr. Mitsuaki Kawamura
> >> Software Advancement Team
> >> Supercomputer Section
> >> Materials Design and Characterization Laboratory
> >> The Institute for Solid State Physics, Kashiwa, Japan
> >> e-mail : mailto:mkawamura at issp.u-tokyo.ac.jp
> >> ------------------------------------------------------
> >>
> >> From: mailto:pw_forum-bounces at pwscf.org [mailto:mailto:
> >> pw_forum-bounces at pwscf.org] On Behalf Of Enamul Haque
> >> Sent: Thursday, February 1, 2018 8:33 PM
> >> To: mailto:pw_forum at pwscf.org
> >> Subject: [Pw_forum] phonon dispersion by using optimized tetrahedron
> method
> >>
> >> Dear  PWSCF users
> >>
> >> I  am very interested to calculated the e-ph constant by using both
> >> tetrahedron and interpolated method. I can do both task. The problem is
> >> that I cannot calculate the phonon dispersion by using tetrahedron
> method,
> >> and I do not find any source to solve this, although I can do this by
> using
> >> interpolated method. Since q2r code does not work in tetrahedron method,
> >> how can I run matdyn?
> >>
> >> It would be a great pleasure for me if you help me in this regard.
> >>
> >> Thank you for your time!
> >>
> >> Best Regards,
> >> Enamul Haque
> >> Dept. of physics
> >> MBSTU
> >> Bangladesh
> >> +8801933664380
> >> mailto:mailto:enamul at mailaps.orgmailto:mailto:aps at gmail.com
> >>
> >>
> >>
> >> _______________________________________________
> >> Pw_forum mailing list
> >> mailto:Pw_forum at pwscf.org
> >> http://pwscf.org/mailman/listinfo/pw_forum
> >>
> >>
> >> _______________________________________________
> >> Pw_forum mailing list
> >> Pw_forum at pwscf.org
> >> http://pwscf.org/mailman/listinfo/pw_forum
> >>
> > -------------- next part --------------
> > An HTML attachment was scrubbed...
> > URL: http://pwscf.org/pipermail/pw_forum/attachments/20180202/
> 4b57a367/attachment-0001.html
> >
> > ------------------------------
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
> >
> > End of Pw_forum Digest, Vol 127, Issue 3
> > ****************************************
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20180203/4d72b3a4/attachment.html>