[Pw_forum] Pw_forum Digest, Vol 127, Issue 3
Yuhit Gupta
yuhitgupta349 at gmail.com
Sat Feb 3 14:39:01 CET 2018
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:
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> 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
>
>
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> 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
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> ------------------------------
>
> 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
>
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> ------------------------------
>
> 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
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>>
>> _______________________________________________
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