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_n...@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_w95m...@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
