You should take band unfolding into consideration. For example, for a unit cell if we have Kpoints x y z n ...
for a 2×2 super cell we should write Kpoints 2x 2y 2z n 2×2 Super cell ----> bz is multiplied by 1/2 ----> kpoints must be multiplied by 2 to neutralize such a change. On May 18, 2017 1:45 AM, "Pietro Bonfa'" <[email protected]> wrote: > 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 >
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