Dear Robert and all, Thanks for your email. Indeed, the quantity I am looking for does not depend on the value of Kz. The main issue is that the Mmn matrix should calculate on a Kx-Ky plane with any arbitrary Kz. Please look at the fallowing input files and let's me know if it's right or wrong. Hope to receive your comments. ***************************************************** num_bands = 12 num_wann = 8 !spinors = true begin projections Si : sp3 end projections one_dim_axis = z dist_cutoff_mode = two_dim dist_cutoff = 9.76 devel_flag=kmesh_degen skip_B1_tests = .true. begin unit_cell_cart bohr -5.1000 0.0000 5.1000 0.0000 5.1000 5.1000 -5.1000 5.1000 0.0000 end unit_cell_cart begin atoms_frac Si 0.00 0.00 0.00 Si -0.25 0.75 -0.25 end atoms_frac mp_grid = 8 8 1 begin kpoints 0.00000000 0.00000000 0.00000000 1.562500e-02 0.00000000 0.12500000 0.00000000 1.562500e-02 . . . end kpoints ************************************************* Best, Ali On Thu, 07/18/2019 08:19 PM, wannier-request@lists.quantum-espresso.org wrote: > Send Wannier mailing list submissions to > wannier@lists.quantum-espresso.org > > To subscribe or unsubscribe via the World Wide Web, visit > https://lists.quantum-espresso.org/mailman/listinfo/wannier > or, via email, send a message with subject or body 'help' to > wannier-request@lists.quantum-espresso.org > > You can reach the person managing the list at > wannier-owner@lists.quantum-espresso.org > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of Wannier digest..." > > > Today's Topics: > > 1. Overlap matrix of a 3D crystal on the Kx-Ky plane (Ali Dehghan) > 2. Re: Overlap matrix of a 3D crystal on the Kx-Ky plane > (Robert Peyton Cline) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Thu, 18 Jul 2019 17:46:24 +0430 > From: Ali Dehghan " target="_blank"> > To: a.dehghan711@gmail.com, Wannier@lists.quantum-espresso.org > Subject: [Wannier] Overlap matrix of a 3D crystal on the Kx-Ky plane > Message-ID: " target="_blank"><1563455784973996191@shirazu.ac.ir> > Content-Type: text/plain; charset="utf-8" > > ?Dear Wannier90 developers, > > For a part of my work, I need to calculate the overlap matrices (Mmn) of a 3D crystal, but I have to compute these separately on any closed 2D manifold lying in the 3D BZ. For example, I want to calculate Mmn on the Kx-Ky plane lying at some Kz. To do this, the K and b vectors must be changed only on the Kx-Ky plane. My question is that how can I explicitly specify this constraint? > > Using the user guide, I tried to prepare the input files. Please find the attached these files and let's me know your comments. > > > > > I would appreciate your prompt response. > > > > > > > > > > > Sincerely yours, > > > > > > > > > > > > > > > Ali Dehghan, > > > Shiraz university, Iran. > > > > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > -------------- next part -------------- > A non-text attachment was scrubbed... > Name: Si.pw2wan > Type: application/octet-stream > Size: 158 bytes > Desc: not available > URL: > -------------- next part -------------- > A non-text attachment was scrubbed... > Name: Si.win > Type: application/octet-stream > Size: 3808 bytes > Desc: not available > URL: > -------------- next part -------------- > A non-text attachment was scrubbed... > Name: Si.nscf > Type: application/octet-stream > Size: 3981 bytes > Desc: not available > URL: > -------------- next part -------------- > A non-text attachment was scrubbed... > Name: Si.scf > Type: application/octet-stream > Size: 3980 bytes > Desc: not available > URL: > > ------------------------------ > > Message: 2 > Date: Thu, 18 Jul 2019 09:48:46 -0600 > From: Robert Peyton Cline " target="_blank"> > To: Ali Dehghan " target="_blank"> > Cc: Wannier@lists.quantum-espresso.org > Subject: Re: [Wannier] Overlap matrix of a 3D crystal on the Kx-Ky > plane > Message-ID: > ynz3GCE+69-7oQSiGguZDPN+fYiNyKm+g@mail.gmail.com> > Content-Type: text/plain; charset="utf-8" > > Dear Ali, > > There may be a better way than what I'm about to say, but the first thing I > would try is to simply set the k-point sampling to 1 in the Kz direction > and then calculate your Mmn overlaps. You can shift the Kz k-point to any > value you wish and perform multiple calculations if you want different 2D > slices parallel to the Kx-Ky plane of this 3D Brillouin zone. > > Hope that helps, > Peyton Cline > > On Thu, Jul 18, 2019 at 7:18 AM Ali Dehghan " target="_blank"> wrote: > > > Dear Wannier90 developers, > > > > For a part of my work, I need to calculate the overlap matrices (Mmn) of > > a 3D crystal, but I have to compute these separately on any closed 2D > > manifold lying in the 3D BZ. For example, I want to calculate Mmn on the K > > x-Ky plane lying at some Kz. To do this, the K and b vectors must be > > changed only on the Kx-Ky plane. My question is that how can I explicitly > > specify this constraint? > > Using the user guide, I tried to prepare the input files. Please find the > > attached these files and let's me know your comments. > > > > > > I would appreciate your prompt response. > > > > Sincerely yours, > > > > Ali Dehghan, > > Shiraz university, Iran. > > _______________________________________________ > > Wannier mailing list > > Wannier@lists.quantum-espresso.org > > https://lists.quantum-espresso.org/mailman/listinfo/wannier > > > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > > ------------------------------ > > Subject: Digest Footer > > _______________________________________________ > Wannier mailing list > Wannier@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/wannier > > > ------------------------------ > > End of Wannier Digest, Vol 138, Issue 3 > *************************************** >