Dear Mohammadreza Hosseini, are you talking about band folding? I wrote a small utility to unfold the band structure of supercells long time ago. It's in a git repository hosted on qe-forge.org (project name is unfold).
Kind regards, Pietro Bonfa' On 05/15/2017 11:16 AM, Mohammadreza Hosseini wrote: > > > ________________________________________ > From: Mohammadreza Hosseini > Sent: Sunday, May 14, 2017 1:43 AM > To: [email protected] > Subject: Re: Pw_forum Digest, Vol 118, Issue 12 > > Dear All > > I am calculating the band structure of phagraphyne. First we computed for > primitive unit cell and then for the 2X2 supercell. Although the bulk > structure is same the band structure is different. What is the problem ? > Should parameters be optimized again for supercell? > > Mohammadreza Hosseini > Tarbiat modares uiversity > ________________________________________ > From: [email protected] <[email protected]> on behalf of > [email protected] <[email protected]> > Sent: Saturday, May 13, 2017 10:00 PM > To: [email protected] > Subject: Pw_forum Digest, Vol 118, Issue 12 > > 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. Re: how to determine the symmetry of a given phonon mode in > quantum espresso (Lorenzo Paulatto) > 2. Re: Gipaw - Magnetic susceptibility (Davide Ceresoli) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Sat, 13 May 2017 15:08:04 +0200 > From: Lorenzo Paulatto <[email protected]> > Subject: Re: [Pw_forum] how to determine the symmetry of a given > phonon mode in quantum espresso > To: PWSCF Forum <[email protected]> > Message-ID: <1728518.gkaUiGcZ5e@paulaxps> > Content-Type: text/plain; charset="iso-8859-1" > > On Friday, 12 May 2017 23:44:33 CEST Mihiri Hewa bosthanthirige wrote: >> Hi, >> I am graduate student at Clemson university, currently working with Quantum >> Espresso. I would like to know how to determine the symmetry of a given >> phonon mode in quantum espresso. > > Hello, > it is printed in the output of phonon at the end of the calculation, i.e.: > ... > End of self-consistent calculation > > > -- > Dr. Lorenzo Paulatto > IdR @ IMPMC -- CNRS & Universit? Paris 6 > +33 (0)1 44 275 084 / skype: paulatz > http://www.impmc.upmc.fr/~paulatto/ > 23-24/4?16 Bo?te courrier 115, > 4 place Jussieu 75252 Paris C?dex 05 > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20170513/0ddc04ba/attachment-0001.html > > ------------------------------ > > Message: 2 > Date: Sat, 13 May 2017 16:09:02 +0200 > From: Davide Ceresoli <[email protected]> > Subject: Re: [Pw_forum] Gipaw - Magnetic susceptibility > To: PWSCF Forum <[email protected]> > Message-ID: <[email protected]> > Content-Type: text/plain; charset=windows-1252; format=flowed > > Dear Alan, > I think that there is no problem in doing a G=0 response > with a shifted mesh. The response is at G=0, hence it couples > wfcs at the same k. The susceptibility depends a lot on k-points > sampling and if your system has a vanishing band gap, convergence > can be a nightmare. > By default the macroscopic shape is diagonal: > nmr_macroscopic_shape(:,:) = 0.d0 > nmr_macroscopic_shape(1,1) = 2.d0 / 3.d0 > nmr_macroscopic_shape(2,2) = 2.d0 / 3.d0 > nmr_macroscopic_shape(3,3) = 2.d0 / 3.d0 > You can change the component (demagnetizing field) in the input file. > > Good luck for your calculations! > > Best, > Davide > > > > On 05/12/2017 07:47 PM, Ambrozio wrote: >> Dear QE users and Developers, >> >> I'm working with NMR calculations in Gipaw. Recently I did some shielding >> calculations and I have some questions regarding the magnetic susceptibility. >> The article from developers Mauri et al (*PRL 77, 26, 1996*) explain that the >> shielding of a bulk of a periodic system is also periodic (i.e. has the same >> periodicity of *G*, the reciprocal lattice vectors), and it is proportional >> to >> the magnetic susceptibility matrix. In the paper Mauri did a short discussion >> about the macroscopic susceptibility, which is calculated at *G=0*. Follow my >> questions: >> >> i) Assuming that the macroscopic susceptibility is calculating at gamma point >> (*G=0*) and depends of the sample's shape, Does make sense to do a NMR >> calculation with automatic kpoints (monkhorst pack grid) that does not >> include >> the gamma point? It is mandatory to including the gamma point when the shape >> correction is .true.? >> >> ii) Does the susceptibility depends of the supercell size? I found very >> different susceptibilities for the same material (AB graphite) changing the >> supercell size. >> >> iii) Why the susceptibility matrix is not diagonal when the shape >> correction is >> .true.? Assuming the Mauri paper I think it doens't make sense. Help me to >> understand... >> >> >> I appreciate any help, >> >> Thanks in advance, >> >> >> Alan. >> >> >> >> -- >> >> Alan J. Romanel Ambrozio >> Bacharel em F?sica >> Mestre em Eng. de Materiais >> Doutorando em F?sica - PPGFis >> >> >> > > -- > +--------------------------------------------------------------+ > Davide Ceresoli > CNR Institute of Molecular Science and Technology (CNR-ISTM) > c/o University of Milan, via Golgi 19, 20133 Milan, Italy > Email: [email protected] > Phone: +39-02-50314276, +39-347-1001570 (mobile) > Skype: dceresoli > Website: http://sites.google.com/site/dceresoli/ > +--------------------------------------------------------------+ > > > ------------------------------ > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > > End of Pw_forum Digest, Vol 118, Issue 12 > ***************************************** > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- Pietro Bonfa' Dipartimento di Fisica e Scienze della Terra "Macedonio Melloni" Viale delle Scienze 7A 43124 Parma - Italy _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
