From r95222066 at ntu.edu.tw Mon Dec 10 14:39:18 2007 From: r95222066 at ntu.edu.tw (r95222066 at ntu.edu.tw) Date: Mon, 10 Dec 2007 21:39:18 +0800 Subject: [Wannier] Dear all, I want to ask how to calculate some properties with wannier90 code? Message-ID: <20071210213918.ib0n2fxrs440484g@wmail1.cc.ntu.edu.tw> Dear all, I want to ask if I can calculate partial DOS , LDA+U ,magnetic moment, and spin-orbital coupling effect with wannier90 code? The paper " Wannier90 a tool for obtaining Maximally localized wannier functions" has suggested that I used relitivistic pseudopotential for spin-orbit coupling effect.Is that be ok? I have found the powerpoints of "Wannier90 A brief overview of the code,Jonathan Yates,Cavendish Laboratory, Cambridge University" from internet,and it has mentioned that wannier90 program will be realease some new features about "Efficient Gamma-point routines,Improved plotting,Transport,DOS plots,Spinor WF"." I am very expect the new release vision of wannier90. Thanks! Bing-Hong Chen ,Taiwan university,Taiwan From a.mostofi at imperial.ac.uk Mon Dec 10 17:00:11 2007 From: a.mostofi at imperial.ac.uk (Arash Mostofi) Date: Mon, 10 Dec 2007 16:00:11 +0000 Subject: [Wannier] Dear all, I want to ask how to calculate some properties with wannier90 code? In-Reply-To: <20071210213918.ib0n2fxrs440484g@wmail1.cc.ntu.edu.tw> References: <20071210213918.ib0n2fxrs440484g@wmail1.cc.ntu.edu.tw> Message-ID: <475D628B.5080608@imperial.ac.uk> Dear Bing-Hong The next release of Wannier90 (v.1.1) will include Gamma-point algorithms, transport, DoS, improved plotting, output of Hamiltonian in MLWF basis, and spinor MLWFs. We hope that it will be available within the next couple of weeks. As regards spin-orbit coupling, you should look at Yates JR, Wang XJ, Vanderbilt D, et al. Spectral and Fermi surface properties from Wannier interpolation PHYSICAL REVIEW B 75 (19): Art. No. 195121 MAY 2007 and references therein. Cheers Arash :------------------------------------------------------------: : Dr. Arash A. Mostofi :: a.mostofi at imperial.ac.uk : : Lecturer and RCUK Fellow :: : : Depts. of Materials & Physics :: : : Imperial College London :: T +44 (0)207 594 6753 : : London SW7 2AZ, United Kingdom :: F +44 (0)207 594 6757 : :------- http://www.cmth.ph.ic.ac.uk/people/a.mostofi -------: r95222066 at ntu.edu.tw wrote: > Dear all, > I want to ask if I can calculate partial DOS , LDA+U ,magnetic moment, > and spin-orbital coupling effect with wannier90 code? The paper " > Wannier90 a tool for obtaining Maximally localized wannier functions" > has suggested that I used relitivistic pseudopotential for spin-orbit > coupling effect.Is that be ok? > I have found the powerpoints of "Wannier90 A brief overview of > the code,Jonathan Yates,Cavendish Laboratory, Cambridge University" > from internet,and it has mentioned that wannier90 program will be > realease some new features about "Efficient Gamma-point > routines,Improved plotting,Transport,DOS plots,Spinor WF"." I am very > expect the new release vision of wannier90. > > Thanks! > > Bing-Hong Chen ,Taiwan university,Taiwan > > _______________________________________________ > Wannier mailing list > Wannier at quantum-espresso.org > http://www.democritos.it/mailman/listinfo/wannier From a.mostofi at imperial.ac.uk Thu Dec 20 18:42:47 2007 From: a.mostofi at imperial.ac.uk (Arash Mostofi) Date: Thu, 20 Dec 2007 17:42:47 +0000 Subject: [Wannier] Wannier90 v1.1 released Message-ID: <476AA997.2000903@imperial.ac.uk> Dear Wannier90 users Version 1.1 of Wannier90 is now available on http://www.wannier.org A summary of the main changes from v1.0.2 is given below. Cheers Arash -- :------------------------------------------------------------: : Dr. Arash A. Mostofi :: a.mostofi at imperial.ac.uk : : Lecturer and RCUK Fellow :: : : Depts. of Materials & Physics :: : : Imperial College London :: T +44 (0)207 594 6753 : : London SW7 2AZ, United Kingdom :: F +44 (0)207 594 6757 : :------- http://www.cmth.ph.ic.ac.uk/people/a.mostofi -------: v1.1 (21st Dec 2007) * Addition of specific algorithms for when only Gamma-point sampling is used (new input variable: gamma_only) * Addition of routines for quantum transport and DoS calculations (new input variables: transport, transport_mode, etc.) * Option to write out hamiltonian matrix elements in the Wannier function basis (new input variable: hr_plot) * Option to set a convergence threshold for localisation procedure (new input variables: conv_tol, conv_window) * Improved minimisation algorithms for localisation routines (new input variables: conv_noise_amp, conv_noise_num) * Option to specify the number of shells that are searched to find nearest neighbour b-vectors (new input variable: search_shells) * Option to plot bandstructures in xmgrace format (bands_plot_format=xmgrace) * Option to plot Wannier functions in cube format (wannier_plot_format=cube) -- works for isolated molecules, further testing for periodic systems is required -- significantly reduces WF file-size (new input variable: wannier_plot_radius) * Optional capability to specify some projections in input file and have the remaining centres chosen randomly by the code * Checkpointing and restarts all done via the .chk file (_um.dat file now obsolete) * Further enhancements to the way projections are specified * Option to map Wannier functions onto bandstructure (new input variable: bands_plot_project) * Option to have spinor Wannier functions (new input variable: spinors) * A few new tutorial examples * Improvements to "library mode" functionality