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 <[email protected]> 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, <[email protected]> wrote: > > Send Pw_forum mailing list submissions to > > [email protected] > > > > 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 > > [email protected] > > > > You can reach the person managing the list at > > [email protected] > > > > 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 <[email protected]> > > Subject: [Pw_forum] disordered local moment (DLM) approach > > To: "[email protected]" <[email protected]> > > Message-ID: <[email protected]> > > 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 <[email protected]> > > Subject: Re: [Pw_forum] disordered local moment (DLM) approach > > To: PWSCF Forum <[email protected]>, Masoud Rahbarniazi > > <[email protected]> > > Message-ID: <[email protected]> > > 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 > >> [email protected] > >> 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 <[email protected]> > > Subject: Re: [Pw_forum] Magnetization Density Calculation > > To: PWSCF Forum <[email protected]> > > Message-ID: > > <CAPMgbCu4_XALZVBTO8c1rXFbW8dEDh-idQPXPWR5N9=7e_ND7A@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 <[email protected]> > 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 > >> [email protected] > >> 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 <[email protected]> > > Subject: Re: [Pw_forum] Magnetization Density Calculation > > To: PWSCF Forum <[email protected]>, Paolo Giannozzi > > <[email protected]> > > Message-ID: <[email protected]> > > 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 <[email protected] > >> <mailto:[email protected]>> 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 > >> [email protected] <mailto:[email protected]> > >> 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 > >> [email protected] > >> 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 <[email protected]> > > Subject: Re: [Pw_forum] phonon dispersion by using optimized > > tetrahedron method > > To: [email protected] > > Message-ID: > > <CAJUa1fQx3kOq6LiymOPvXPm9oPQW4FZ0UPMEB=UkLR_W95myaw@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 < > > [email protected]> 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: [email protected] [mailto:[email protected]] On > >> Behalf Of Enamul Haque > >> Sent: Thursday, February 1, 2018 11:51 PM > >> To: [email protected] > >> 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: > >> [email protected]> 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:[email protected] > >> ------------------------------------------------------ > >> > >> From: mailto:[email protected] [mailto:mailto: > >> [email protected]] On Behalf Of Enamul Haque > >> Sent: Thursday, February 1, 2018 8:33 PM > >> To: mailto:[email protected] > >> 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:[email protected]:mailto:[email protected] > >> > >> > >> > >> _______________________________________________ > >> Pw_forum mailing list > >> mailto:[email protected] > >> http://pwscf.org/mailman/listinfo/pw_forum > >> > >> > >> _______________________________________________ > >> Pw_forum mailing list > >> [email protected] > >> 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 > > [email protected] > > http://pwscf.org/mailman/listinfo/pw_forum > > > > End of Pw_forum Digest, Vol 127, Issue 3 > > **************************************** > > _______________________________________________ > Pw_forum mailing list > [email protected] > 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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