From xijy823 at yahoo.com.cn Thu Nov 1 14:47:47 2012 From: xijy823 at yahoo.com.cn (=?utf-8?B?5aWa5pmL5oms?=) Date: Thu, 1 Nov 2012 21:47:47 +0800 (CST) Subject: [Wannier] How to choose the trial orbitals and decrease the spread of omega Message-ID: <1351777667.17568.YahooMailNeo@web15606.mail.cnb.yahoo.com> Dear all, ?????? I want to calculate the MLWFs of graphdiyne. The primitive cell has 18 C-atoms. For the C-atoms in the hexagonal ring, the trial projections are pz orbitals on each atom and sp2 orbitals on alternate atoms. For the other C-atoms, I use the sp orbitals. There are 39 wannier functions. The num_bands = 43, and the bands of interest are HOMO-1(35th ), HOMO(36th), LUMO(37th)and LUMO+1(38th). So I use the disentangled method. However, in my .wout file, the spread of omega I is so lagre, about 40, although a lot of WFs are very localized. The .wout: ?Final State ? WF centre and spread??? 1? (? 1.076002,? 0.624744,? 0.002947 )???? 0.66199993 ? WF centre and spread??? 2? (? 1.067850, -0.595971,? 0.002845 )???? 0.64417912 ? WF centre and spread??? 3? (? 2.117966, -0.002185,? 0.010908 )???? 0.56469766 ? WF centre and spread??? 4? (? 1.745811,? 0.131225, -0.017504 )???? 4.35942073 ? WF centre and spread??? 5? ( -1.031568,? 1.855268,? 0.006982 )???? 0.56739073 ? WF centre and spread??? 6? ( -1.067825,? 0.595976,? 0.000972 )???? 0.64377620 ? WF centre and spread??? 7? (? 0.020317,? 1.217880,? 0.001833 )???? 0.65176518 ? WF centre and spread??? 8? ( -1.653773,? 3.064380, -0.337520 )???? 1.55383693 ? WF centre and spread??? 9? ( -1.081328, -0.624300,? 0.001276 )???? 0.65436856 ? WF centre and spread?? 10? ( -1.056823, -1.835335,? 0.003645 )???? 0.56313143 ? WF centre and spread?? 11? ( -0.017376, -1.221815,? 0.003397 )???? 0.64502567 ? WF centre and spread?? 12? ( -1.564870, -0.247860, -0.003053 )???? 4.17657777 ? WF centre and spread?? 13? ( -0.745907,? 1.446679, -0.009536 )???? 3.47093000 ? WF centre and spread?? 14? (? 0.763744, -1.429825, -0.019982 )???? 3.36684750 ? WF centre and spread?? 15? (? 1.150881,? 1.996512, -0.313840 )???? 1.98261855 ? WF centre and spread?? 16? (? 3.632404,? 0.018165, -0.262210 )???? 2.83927959 ? WF centre and spread?? 17? (? 6.984434, -4.083741,? 0.324399 )???? 2.23188276 ? WF centre and spread?? 18? (? 4.674764,? 0.000619,? 0.011365 )???? 0.53390261 ? WF centre and spread?? 19? (? 3.465846,? 0.336817,? 0.135275 )???? 1.10853829 ? WF centre and spread?? 20? ( -2.995956,? 5.039696,? 0.340602 )???? 1.52751738 ? WF centre and spread?? 21? ( -1.680230,? 2.488607,? 0.000003 )???? 1.34823868 ? WF centre and spread?? 22? ( -1.653752,? 3.064138,? 0.337094 )???? 1.55064848 ? WF centre and spread?? 23? ( -2.657049,? 3.864195,? 0.000160 )???? 0.92852712 ? WF centre and spread?? 24? ( -3.476589, -0.206955,? 0.284315 )???? 1.79503782 ? WF centre and spread?? 25? ( -2.034075, -2.803856,? 0.000985 )???? 0.90241280 ? WF centre and spread?? 26? ( -1.413617, -3.163388,? 0.000863 )???? 0.89632770 ? WF centre and spread?? 27? ( -2.365769, -4.083989, -0.325153 )???? 2.24188354 ? WF centre and spread?? 28? ( -2.118590,? 0.002076,? 0.001316 )???? 0.56447288 ? WF centre and spread?? 29? ( -3.460396,? 0.352877,? 0.007797 )???? 1.04881161 ? WF centre and spread?? 30? ( -3.480038, -0.189120, -0.294345 )???? 1.88815218 ? WF centre and spread?? 31? ( -5.886417, -0.341211,? 0.114141 )???? 1.06461947 ? WF centre and spread?? 32? (? 1.651359, -2.495254,? 0.000007 )???? 1.37690716 ? WF centre and spread?? 33? (? 1.032933, -1.853267,? 0.014508 )???? 0.56739723 ? WF centre and spread?? 34? (? 2.656694, -3.864389,? 0.000157 )???? 0.92988618 ? WF centre and spread?? 35? (? 1.679128, -3.058103, -0.341325 )???? 1.53370893 ? WF centre and spread?? 36? (? 2.027527,? 2.808620,? 0.000703 )???? 0.90874169 ? WF centre and spread?? 37? (? 1.147476,? 1.991083,? 0.312248 )???? 1.93847917 ? WF centre and spread?? 38? (? 3.293496,? 5.758658, -0.005520 )???? 3.55700827 ? WF centre and spread?? 39? (? 1.421596,? 3.159567,? 0.000616 )???? 0.90205438 ? Sum of centres and spreads (? 0.168280,? 7.717218, -0.008628 )??? 58.69100187 ???????? Spreads (Ang^2)?????? Omega I????? =??? 40.055372260 ??????? ================?????? Omega D????? =???? 0.085485984 ?????????????????????????????? Omega OD???? =??? 18.550153335 ?? ? Final Spread (Ang^2)?????? Omega Total? =??? 58.691011579 Can you help me for choosing the trial orbitals? Thank you! Best wishes! ? Jinyang Xi -------------- next part -------------- An HTML attachment was scrubbed... URL: From a.mostofi at imperial.ac.uk Fri Nov 2 00:38:22 2012 From: a.mostofi at imperial.ac.uk (Arash Mostofi) Date: Thu, 01 Nov 2012 23:38:22 +0000 Subject: [Wannier] How to choose the trial orbitals and decrease the spread of omega In-Reply-To: <1351777667.17568.YahooMailNeo@web15606.mail.cnb.yahoo.com> References: <1351777667.17568.YahooMailNeo@web15606.mail.cnb.yahoo.com> Message-ID: <509307EE.8070001@imperial.ac.uk> Dear Jinyang Xi, You appear to be using an outer window of 43 bands, out of which you are disentangling and localising 39 WFs. In my experience a somewhat larger outer energy window is required in order to include the anti-bonding states needed to obtain atom-centred, atomic-like pz orbitals. My first suggestion, therefore, would be to include more states in the outer energy window. Best wishes, Arash -- Dr Arash A Mostofi Departments of Materials and Physics Deputy Director, CDT on Theory and Simulation of Materials Imperial College London, London SW7 2AZ, UK +44 (0)207 594 8154 | www.cmth.ph.ic.ac.uk/people/a.mostofi On 01/11/2012 13:47, ??? wrote: > Dear all, > I want to calculate the MLWFs of graphdiyne. The primitive cell > has 18 C-atoms. For the C-atoms in the hexagonal ring, the trial > projections are pz orbitals on each atom and sp2 orbitals on alternate > atoms. For the other C-atoms, I use the sp orbitals. There are 39 > wannier functions. The num_bands = 43, and the bands of interest are > HOMO-1(35th ), HOMO(36th), LUMO(37th)and LUMO+1(38th). So I use the > disentangled method. However, in my .wout file, the spread of omega I is > so lagre, about 40, although a lot of WFs are very localized. The .wout: > Final State > WF centre and spread 1 ( 1.076002, 0.624744, 0.002947 ) > 0.66199993 > WF centre and spread 2 ( 1.067850, -0.595971, 0.002845 ) > 0.64417912 > WF centre and spread 3 ( 2.117966, -0.002185, 0.010908 ) > 0.56469766 > WF centre and spread 4 ( 1.745811, 0.131225, -0.017504 ) > 4.35942073 > WF centre and spread 5 ( -1.031568, 1.855268, 0.006982 ) > 0.56739073 > WF centre and spread 6 ( -1.067825, 0.595976, 0.000972 ) > 0.64377620 > WF centre and spread 7 ( 0.020317, 1.217880, 0.001833 ) > 0.65176518 > WF centre and spread 8 ( -1.653773, 3.064380, -0.337520 ) > 1.55383693 > WF centre and spread 9 ( -1.081328, -0.624300, 0.001276 ) > 0.65436856 > WF centre and spread 10 ( -1.056823, -1.835335, 0.003645 ) > 0.56313143 > WF centre and spread 11 ( -0.017376, -1.221815, 0.003397 ) > 0.64502567 > WF centre and spread 12 ( -1.564870, -0.247860, -0.003053 ) > 4.17657777 > WF centre and spread 13 ( -0.745907, 1.446679, -0.009536 ) > 3.47093000 > WF centre and spread 14 ( 0.763744, -1.429825, -0.019982 ) 3.36684750 > WF centre and spread 15 ( 1.150881, 1.996512, -0.313840 ) > 1.98261855 > WF centre and spread 16 ( 3.632404, 0.018165, -0.262210 ) > 2.83927959 > WF centre and spread 17 ( 6.984434, -4.083741, 0.324399 ) > 2.23188276 > WF centre and spread 18 ( 4.674764, 0.000619, 0.011365 ) > 0.53390261 > WF centre and spread 19 ( 3.465846, 0.336817, 0.135275 ) > 1.10853829 > WF centre and spread 20 ( -2.995956, 5.039696, 0.340602 ) > 1.52751738 > WF centre and spread 21 ( -1.680230, 2.488607, 0.000003 ) > 1.34823868 > WF centre and spread 22 ( -1.653752, 3.064138, 0.337094 ) > 1.55064848 > WF centre and spread 23 ( -2.657049, 3.864195, 0.000160 ) > 0.92852712 > WF centre and spread 24 ( -3.476589, -0.206955, 0.284315 ) > 1.79503782 > WF centre and spread 25 ( -2.034075, -2.803856, 0.000985 ) > 0.90241280 > WF centre and spread 26 ( -1.413617, -3.163388, 0.000863 ) > 0.89632770 > WF centre and spread 27 ( -2.365769, -4.083989, -0.325153 ) > 2.24188354 > WF centre and spread 28 ( -2.118590, 0.002076, 0.001316 ) > 0.56447288 > WF centre and spread 29 ( -3.460396, 0.352877, 0.007797 ) > 1.04881161 > WF centre and spread 30 ( -3.480038, -0.189120, -0.294345 ) > 1.88815218 > WF centre and spread 31 ( -5.886417, -0.341211, 0.114141 ) > 1.06461947 > WF centre and spread 32 ( 1.651359, -2.495254, 0.000007 ) > 1.37690716 > WF centre and spread 33 ( 1.032933, -1.853267, 0.014508 ) > 0.56739723 > WF centre and spread 34 ( 2.656694, -3.864389, 0.000157 ) > 0.92988618 > WF centre and spread 35 ( 1.679128, -3.058103, -0.341325 ) > 1.53370893 > WF centre and spread 36 ( 2.027527, 2.808620, 0.000703 ) > 0.90874169 > WF centre and spread 37 ( 1.147476, 1.991083, 0.312248 ) > 1.93847917 > WF centre and spread 38 ( 3.293496, 5.758658, -0.005520 ) > 3.55700827 > WF centre and spread 39 ( 1.421596, 3.159567, 0.000616 ) > 0.90205438 > Sum of centres and spreads ( 0.168280, 7.717218, -0.008628 ) > 58.69100187 > Spreads (Ang^2) Omega I = 40.055372260 > ================ Omega D = 0.085485984 > Omega OD = 18.550153335 > Final Spread (Ang^2) Omega Total = 58.691011579 > Can you help me for choosing the trial orbitals? Thank you! > Best wishes! > Jinyang Xi > > > _______________________________________________ > Wannier mailing list > Wannier at quantum-espresso.org > http://www.democritos.it/mailman/listinfo/wannier > From gianluca.giovannetti at gmail.com Fri Nov 2 15:32:26 2012 From: gianluca.giovannetti at gmail.com (Gianluca Giovannetti) Date: Fri, 2 Nov 2012 15:32:26 +0100 Subject: [Wannier] ERROR: unitarity of initial U Message-ID: Dear All, i`m working on extracting the Wannier functions of LiV2O4. The trigonal symmetry splits the low-lying t_{2g} levels into one a_{1g} and two degenerate e_{g}^pi levels, with the former slightly lower in energy and narrower in bandwidth. The density of states looks very simple. At Fermi level there are Vanadium d bands having a bandwidth of ~ 2eV. Below in energy separated from the Vanadium d bands there are bands with predominant Oxygen p bands. I can extract with no problem the Vanadium d bands using an energy window sitting at the Vanadium d bands. Wannier90 bands are on top of DFT bands (i also compared mine with some known in literature). As a starting point for the projection i used: begin projections V:dxz;dyz;dxy end projections Once i try to calculate Wannierfunctions for "d" and "p" orbitals i get the following error: A_mn = --> S = A.A^+ --> U = S^-1/2.A In dis_project... ERROR: unitarity of initial U nkp= 1 i= 2 j= 4 [u_matrix_opt.transpose(u_matrix_opt)]_ij= 0.114936 -0.050292 Exiting....... dis_project: Error in unitarity of initial U in dis_project Do you have any idea for solving it? Below it is my input file. thank you in advance. Gianluca Giovannetti ========================= iprint = 3 num_bands = 70 num_wann = 36 num_iter = 2000 num_print_cycles = 100 dis_win_max = 9.1 dis_win_min = -0.5 dis_num_iter = 200 dis_mix_ratio = 0.75 write_r2mn=.true. hr_plot=.true. kmesh_tol=0.00001 ! SYSTEM begin unit_cell_cart bohr 7.789167066 0.0000 7.789167066 0.0000 7.789167066 7.789167066 7.789167066 7.789167066 0.0000 end unit_cell_cart begin atoms_cart Ang V 0.000000 0.000000 0.000000 V 2.060925 2.060925 0.000000 V 2.060925 0.000000 2.060925 V 0.000000 2.060925 2.060925 O 0.094555000 0.094555000 1.966370000 O 1.966370000 1.966370000 1.966370000 O 0.094555000 1.966370000 0.094555000 O 1.966370000 0.094555000 0.094555000 O -0.094556000 4.027295000 2.155480000 O 2.155480000 -1.966370000 2.155480000 O -0.094556000 -1.966370000 -0.094556000 O 2.155480000 4.027295000 -0.094556000 Li 1.030463000 5.152312000 1.030463000 Li 3.091388000 3.091388000 3.091388000 end atoms_cart begin projections V:dxz;dyz;dxy O:px;py;pz end projections begin kpoint_path G 0.00 0.00 0.00 X 0.00 0.50 0.50 X 0.00 0.50 0.50 W 0.25 0.75 0.50 W 0.25 0.75 0.50 L 0.00 0.50 0.00 L 0.00 0.50 0.00 G 0.00 0.00 0.00 end kpoint_path bands_plot = .true. !To plot the WF !wannier_plot = T !wannier_plot_supercell = 2 !wannier_plot_list = 1-12 !restart = plot ! KPOINTS mp_grid : 8 8 8 begin kpoints ............. -------------- next part -------------- An HTML attachment was scrubbed... URL: From huanghq at phys.tsinghua.edu.cn Sun Nov 4 09:06:38 2012 From: huanghq at phys.tsinghua.edu.cn (Hua-Qing Huang) Date: Sun, 4 Nov 2012 16:06:38 +0800 Subject: [Wannier] spin orbital coupling Message-ID: <20121104073115.M72129@phys.tsinghua.edu.cn> Dear all, The example08 of wannier90 gives an example of constructing Maximally localized spinor Wannie functions for bcc Fe. However, the calculation does not include spin-orbital coupling. Is there anyone who konw the way to constructe MLWF including spin-orbital coupling? Best wishes. -- Huaqing Huang Ph.D. candidate Group of Condensed Matter Theory Department of Physics Tsinghua University Beijing, 100084 P.R.CHINA Tel: 86-10-62772784 From a.mostofi at imperial.ac.uk Sun Nov 4 15:07:59 2012 From: a.mostofi at imperial.ac.uk (Arash Mostofi) Date: Sun, 04 Nov 2012 14:07:59 +0000 Subject: [Wannier] ERROR: unitarity of initial U In-Reply-To: References: Message-ID: <509676BF.1010707@imperial.ac.uk> Dear Gianluca, There was a related post on this mailing list last year: http://www.democritos.it/pipermail/wannier/2011-October/000461.html Please could you check whether the error is reproducible with different libraries/compilers, and report back? Best wishes, Arash -- Dr Arash A Mostofi Departments of Materials and Physics Deputy Director, CDT on Theory and Simulation of Materials Imperial College London, London SW7 2AZ, UK +44 (0)207 594 8154 | www.cmth.ph.ic.ac.uk/people/a.mostofi On 02/11/2012 14:32, Gianluca Giovannetti wrote: > Dear All, > > i`m working on extracting the Wannier functions of LiV2O4. > The trigonal symmetry splits the low-lying t_{2g} levels into one a_{1g} > and two degenerate e_{g}^pi levels, with the former slightly lower in > energy and narrower in bandwidth. The density of states looks very simple. > At Fermi level there are Vanadium d bands having a bandwidth of ~ 2eV. > Below in energy separated from the Vanadium d bands there are bands with > predominant Oxygen p bands. > I can extract with no problem the Vanadium d bands using an energy > window sitting at the Vanadium d bands. > Wannier90 bands are on top of DFT bands (i also compared mine with some > known in literature). > As a starting point for the projection i used: > > begin projections > V:dxz;dyz;dxy > end projections > Once i try to calculate Wannierfunctions for "d" and "p" orbitals i get > the following error: > > A_mn = --> S = A.A^+ --> U = S^-1/2.A > In dis_project... ERROR: unitarity of initial U > nkp= 1 > i= 2 j= 4 > [u_matrix_opt.transpose(u_matrix_opt)]_ij= 0.114936 -0.050292 > Exiting....... > dis_project: Error in unitarity of initial U in dis_project > > Do you have any idea for solving it? > Below it is my input file. > > thank you in advance. > > Gianluca Giovannetti > > ========================= > > iprint = 3 > num_bands = 70 > num_wann = 36 > > num_iter = 2000 > num_print_cycles = 100 > > dis_win_max = 9.1 > dis_win_min = -0.5 > > dis_num_iter = 200 > dis_mix_ratio = 0.75 > > write_r2mn=.true. > hr_plot=.true. > > kmesh_tol=0.00001 > > ! SYSTEM > > begin unit_cell_cart > bohr > 7.789167066 0.0000 7.789167066 > 0.0000 7.789167066 7.789167066 > 7.789167066 7.789167066 0.0000 > end unit_cell_cart > > begin atoms_cart > Ang > V 0.000000 0.000000 0.000000 > V 2.060925 2.060925 0.000000 > V 2.060925 0.000000 2.060925 > V 0.000000 2.060925 2.060925 > O 0.094555000 0.094555000 1.966370000 > O 1.966370000 1.966370000 1.966370000 > O 0.094555000 1.966370000 0.094555000 > O 1.966370000 0.094555000 0.094555000 > O -0.094556000 4.027295000 2.155480000 > O 2.155480000 -1.966370000 2.155480000 > O -0.094556000 -1.966370000 -0.094556000 > O 2.155480000 4.027295000 -0.094556000 > Li 1.030463000 5.152312000 1.030463000 > Li 3.091388000 3.091388000 3.091388000 > end atoms_cart > > begin projections > V:dxz;dyz;dxy > O:px;py;pz > end projections > > begin kpoint_path > G 0.00 0.00 0.00 X 0.00 0.50 0.50 > X 0.00 0.50 0.50 W 0.25 0.75 0.50 > W 0.25 0.75 0.50 L 0.00 0.50 0.00 > L 0.00 0.50 0.00 G 0.00 0.00 0.00 > end kpoint_path > bands_plot = .true. > > !To plot the WF > !wannier_plot = T > !wannier_plot_supercell = 2 > !wannier_plot_list = 1-12 > !restart = plot > > ! KPOINTS > > mp_grid : 8 8 8 > > begin kpoints > ............. > > > _______________________________________________ > Wannier mailing list > Wannier at quantum-espresso.org > http://www.democritos.it/mailman/listinfo/wannier > From jpliu at physics.rutgers.edu Sun Nov 4 15:49:47 2012 From: jpliu at physics.rutgers.edu (Jianpeng Liu) Date: Sun, 4 Nov 2012 09:49:47 -0500 Subject: [Wannier] spin orbital coupling In-Reply-To: <20121104073115.M72129@phys.tsinghua.edu.cn> References: <20121104073115.M72129@phys.tsinghua.edu.cn> Message-ID: Hi Huaqing, First, you need to do a spin-orbital coupling calculation in the DFT part(QE,abinit, VASP, etc.). Then, in the Wannierisation part, you need to double the number of WFs, set 'spinors = true', the spin-orbital couplign will be automatically included. best, Jianpeng Liu PhD candidate, Department of Physics and Astronomy Rutgers University > Dear all, > The example08 of wannier90 gives an example of constructing Maximally > localized spinor Wannie functions for bcc Fe. However, the calculation > does not > include spin-orbital coupling. Is there anyone who konw the way to > constructe > MLWF including spin-orbital coupling? > > Best wishes. > > -- > Huaqing Huang > Ph.D. candidate > Group of Condensed Matter Theory > Department of Physics > Tsinghua University > Beijing, 100084 > P.R.CHINA > Tel: 86-10-62772784 > _______________________________________________ > Wannier mailing list > Wannier at quantum-espresso.org > http://www.democritos.it/mailman/listinfo/wannier > From gianluca.giovannetti at gmail.com Tue Nov 6 20:44:07 2012 From: gianluca.giovannetti at gmail.com (Gianluca Giovannetti) Date: Tue, 6 Nov 2012 20:44:07 +0100 Subject: [Wannier] ERROR: unitarity of initial U In-Reply-To: <509676BF.1010707@imperial.ac.uk> References: <509676BF.1010707@imperial.ac.uk> Message-ID: Dear Arash, the error i mentioned before it is solved using different version of LAPACK and BLAS on the machines i`m using currenlty. the post on this mailing list is then correct. thank you for the advice. However the convergence in getting the Wannier functions in the run is bad. I`m wondering what is the problem related to this...probably the initial guess.... Best Regards, Gianluca Giovannetti On Sun, Nov 4, 2012 at 3:07 PM, Arash Mostofi wrote: > Dear Gianluca, > > There was a related post on this mailing list last year: > > http://www.democritos.it/pipermail/wannier/2011-October/000461.html > > Please could you check whether the error is reproducible with different > libraries/compilers, and report back? > > Best wishes, > > Arash > > -- > Dr Arash A Mostofi > Departments of Materials and Physics > Deputy Director, CDT on Theory and Simulation of Materials > Imperial College London, London SW7 2AZ, UK > +44 (0)207 594 8154 | www.cmth.ph.ic.ac.uk/people/a.mostofi > > On 02/11/2012 14:32, Gianluca Giovannetti wrote: > > Dear All, > > > > i`m working on extracting the Wannier functions of LiV2O4. > > The trigonal symmetry splits the low-lying t_{2g} levels into one a_{1g} > > and two degenerate e_{g}^pi levels, with the former slightly lower in > > energy and narrower in bandwidth. The density of states looks very > simple. > > At Fermi level there are Vanadium d bands having a bandwidth of ~ 2eV. > > Below in energy separated from the Vanadium d bands there are bands with > > predominant Oxygen p bands. > > I can extract with no problem the Vanadium d bands using an energy > > window sitting at the Vanadium d bands. > > Wannier90 bands are on top of DFT bands (i also compared mine with some > > known in literature). > > As a starting point for the projection i used: > > > > begin projections > > V:dxz;dyz;dxy > > end projections > > Once i try to calculate Wannierfunctions for "d" and "p" orbitals i get > > the following error: > > > > A_mn = --> S = A.A^+ --> U = S^-1/2.A > > In dis_project... ERROR: unitarity of initial U > > nkp= 1 > > i= 2 j= 4 > > [u_matrix_opt.transpose(u_matrix_opt)]_ij= 0.114936 -0.050292 > > Exiting....... > > dis_project: Error in unitarity of initial U in dis_project > > > > Do you have any idea for solving it? > > Below it is my input file. > > > > thank you in advance. > > > > Gianluca Giovannetti > > > > ========================= > > > > iprint = 3 > > num_bands = 70 > > num_wann = 36 > > > > num_iter = 2000 > > num_print_cycles = 100 > > > > dis_win_max = 9.1 > > dis_win_min = -0.5 > > > > dis_num_iter = 200 > > dis_mix_ratio = 0.75 > > > > write_r2mn=.true. > > hr_plot=.true. > > > > kmesh_tol=0.00001 > > > > ! SYSTEM > > > > begin unit_cell_cart > > bohr > > 7.789167066 0.0000 7.789167066 > > 0.0000 7.789167066 7.789167066 > > 7.789167066 7.789167066 0.0000 > > end unit_cell_cart > > > > begin atoms_cart > > Ang > > V 0.000000 0.000000 0.000000 > > V 2.060925 2.060925 0.000000 > > V 2.060925 0.000000 2.060925 > > V 0.000000 2.060925 2.060925 > > O 0.094555000 0.094555000 1.966370000 > > O 1.966370000 1.966370000 1.966370000 > > O 0.094555000 1.966370000 0.094555000 > > O 1.966370000 0.094555000 0.094555000 > > O -0.094556000 4.027295000 2.155480000 > > O 2.155480000 -1.966370000 2.155480000 > > O -0.094556000 -1.966370000 -0.094556000 > > O 2.155480000 4.027295000 -0.094556000 > > Li 1.030463000 5.152312000 1.030463000 > > Li 3.091388000 3.091388000 3.091388000 > > end atoms_cart > > > > begin projections > > V:dxz;dyz;dxy > > O:px;py;pz > > end projections > > > > begin kpoint_path > > G 0.00 0.00 0.00 X 0.00 0.50 0.50 > > X 0.00 0.50 0.50 W 0.25 0.75 0.50 > > W 0.25 0.75 0.50 L 0.00 0.50 0.00 > > L 0.00 0.50 0.00 G 0.00 0.00 0.00 > > end kpoint_path > > bands_plot = .true. > > > > !To plot the WF > > !wannier_plot = T > > !wannier_plot_supercell = 2 > > !wannier_plot_list = 1-12 > > !restart = plot > > > > ! KPOINTS > > > > mp_grid : 8 8 8 > > > > begin kpoints > > ............. > > > > > > _______________________________________________ > > Wannier mailing list > > Wannier at quantum-espresso.org > > http://www.democritos.it/mailman/listinfo/wannier > > > _______________________________________________ > Wannier mailing list > Wannier at quantum-espresso.org > http://www.democritos.it/mailman/listinfo/wannier > -------------- next part -------------- An HTML attachment was scrubbed... URL: From elie.moujaes at hotmail.co.uk Fri Nov 9 16:54:47 2012 From: elie.moujaes at hotmail.co.uk (Elie M) Date: Fri, 9 Nov 2012 15:54:47 +0000 Subject: [Wannier] (no subject) Message-ID: http://avessoft.com/38015.php?xegjgyhj -------------- next part -------------- An HTML attachment was scrubbed... URL: From elie.moujaes at hotmail.co.uk Fri Nov 9 16:55:03 2012 From: elie.moujaes at hotmail.co.uk (Elie M) Date: Fri, 9 Nov 2012 15:55:03 +0000 Subject: [Wannier] (no subject) Message-ID: http://ismetacun.com/991223.php?risux -------------- next part -------------- An HTML attachment was scrubbed... URL: From yanb at uni-mainz.de Fri Nov 9 17:44:14 2012 From: yanb at uni-mainz.de (Yan, Binghai) Date: Fri, 9 Nov 2012 16:44:14 +0000 Subject: [Wannier] A question on the Hamiltonian with spinors from Wannier90 Message-ID: <8B195C350D38E445A3C902474B2760CD2798722D@E14MDB-01.zdv.Uni-Mainz.DE> Dear Wannier developers I am new user of wannier90. I extract wannier functions from a DFT calculation (I use vasp) including spin orbit coupling (SOC). Then I switch on spinors=T and double the num_bands. My systems have no spin polarization, respecting the time reversal symmetry. A wannier function is expected to be represented by two functions, which have the same center but different spins. I expect these two functions have the same onsite energies and the hopping term between them are exactly zero. However, I get different onsite energies and nonzero hopping terms, although the band structure is well reproduced. The wannier cenceters are also very different. The following is an example of my inputs for bulk HgTe calculations. (zincblende structure) ========== num_wann = 16 num_bands = 38 #exclude_bands = 3-12 dis_win_max = 15.0 dis_froz_max = 9 dis_num_iter = 2000 dis_mix_ratio = 1.d0 num_iter = 1000 num_print_cycles = 10 Begin Projections Hg : sp3 Te : sp3 End Projections spinors = .true. begin unit_cell_cart 3.2300000 3.2300000 0.0000000 0.0000000 3.2300000 3.2300000 3.2300000 0.0000000 3.2300000 end unit_cell_cart begin atoms_cart Hg 2.4225000 2.4225000 2.4225000 Te 4.0375000 4.0375000 4.0375000 end atoms_cart mp_grid = 12 12 12 begin kpoints 0.000000000000 0.000000000000 0.000000000000 0.083333333333 0.000000000000 0.000000000000 0.166666666667 0.000000000000 0.000000000000 0.250000000000 0.000000000000 0.000000000000 ................ ======================== The optimized wannier centers are : Cycle: 1000 WF centre and spread 1 ( 1.125081, 2.105459, 2.107134 ) 7.50544434 WF centre and spread 2 ( 2.108857, 1.123510, 2.103942 ) 7.50493864 WF centre and spread 3 ( 2.106035, 2.107794, 1.122418 ) 7.50768700 WF centre and spread 4 ( 1.124096, 1.124214, 1.123910 ) 7.52064335 WF centre and spread 5 ( 3.522963, 3.524601, 3.524535 ) 4.48040046 WF centre and spread 6 ( 3.526018, 2.934456, 2.939037 ) 4.47399171 WF centre and spread 7 ( 2.939672, 3.523541, 2.932669 ) 4.46863560 WF centre and spread 8 ( 2.934153, 2.938291, 3.522491 ) 4.47010302 WF centre and spread 9 ( 2.107155, 2.105137, 1.125272 ) 7.64204572 WF centre and spread 10 ( 1.123133, 1.123929, 1.123907 ) 7.64532973 WF centre and spread 11 ( 1.122550, 2.106696, 2.105047 ) 7.63263662 WF centre and spread 12 ( 2.104217, 1.123646, 2.107754 ) 7.63564195 WF centre and spread 13 ( 3.524860, 3.524017, 3.523515 ) 4.51698438 WF centre and spread 14 ( 3.522838, 2.936705, 2.934278 ) 4.51145886 WF centre and spread 15 ( 2.933391, 3.524025, 2.938085 ) 4.50864047 WF centre and spread 16 ( 2.937251, 2.934720, 3.525198 ) 4.51260402 Sum of centres and spreads ( 38.762270, 38.760740, 38.759191 ) 96.53718585 For example, the matrix elements between WF 8 and WF 16 are 0 0 0 8 8 0.863620 0.000000 - 0 0 0 16 16 0.932080 0.000000 - 0 0 0 16 8 -0.032312 -0.000905 - 0 0 0 8 16 -0.032312 0.000905 Is this problem due to a bad projection? Actually, I used sp3 for non-SOC case, it seems pretty well. Is there a way to constrain different spins have the same wannier centers? Thank you very much in advance! Binghai From ehs73 at cornell.edu Mon Nov 12 19:11:32 2012 From: ehs73 at cornell.edu (E. H. Smith) Date: Mon, 12 Nov 2012 13:11:32 -0500 Subject: [Wannier] site-projected DOS Message-ID: Hello, I have been looking through Wannier90 manual and tutorial but I haven't been able to find an answer to this question. Is it possible to construct a site-projected density of states using Wannier90? Thank you, E H Smith -------------- next part -------------- An HTML attachment was scrubbed... URL: From julen.ibanez at ehu.es Mon Nov 12 21:01:03 2012 From: julen.ibanez at ehu.es (Julen Ibanez Azpiroz) Date: Mon, 12 Nov 2012 15:01:03 -0500 Subject: [Wannier] A question on the Hamiltonian with spinors from Wannier90 In-Reply-To: <8B195C350D38E445A3C902474B2760CD2798722D@E14MDB-01.zdv.Uni-Mainz.DE> References: <8B195C350D38E445A3C902474B2760CD2798722D@E14MDB-01.zdv.Uni-Mainz.DE> Message-ID: Dear Binghai, Maybe the issue is related to the convergence, the off-diagonal matrix elements you show have a non-null imaginary part, as far as I know this means that the Wannier functions you got are not still the maximally localized ones since these should be real in a system with TR symmetry (see PRL 98, 046402 (2007)). Maybe you could try to wannierise till the imaginary part of the matrix elements are null to be sure that you got the MLWF, and then check the on-site and off-diagonal matrix elements. Just a question, the 16 bands you are including, are they all below the Fermi level? Cheers, Julen On Fri, Nov 9, 2012 at 11:44 AM, Yan, Binghai wrote: > Dear Wannier developers > > I am new user of wannier90. I extract wannier functions from a DFT > calculation (I use vasp) including spin orbit coupling (SOC). Then I switch > on spinors=T and double the num_bands. > My systems have no spin polarization, respecting the time reversal > symmetry. A wannier function is expected to be represented by two > functions, which have the same center but different spins. I expect these > two functions have the same onsite energies and the hopping term between > them are exactly zero. > However, I get different onsite energies and nonzero hopping terms, > although the band structure is well reproduced. The wannier cenceters are > also very different. > > The following is an example of my inputs for bulk HgTe calculations. > (zincblende structure) > > ========== > num_wann = 16 > num_bands = 38 > #exclude_bands = 3-12 > > dis_win_max = 15.0 > dis_froz_max = 9 > dis_num_iter = 2000 > dis_mix_ratio = 1.d0 > > num_iter = 1000 > num_print_cycles = 10 > > Begin Projections > Hg : sp3 > Te : sp3 > End Projections > > spinors = .true. > > begin unit_cell_cart > 3.2300000 3.2300000 0.0000000 > 0.0000000 3.2300000 3.2300000 > 3.2300000 0.0000000 3.2300000 > end unit_cell_cart > > begin atoms_cart > Hg 2.4225000 2.4225000 2.4225000 > Te 4.0375000 4.0375000 4.0375000 > end atoms_cart > > mp_grid = 12 12 12 > > begin kpoints > 0.000000000000 0.000000000000 0.000000000000 > 0.083333333333 0.000000000000 0.000000000000 > 0.166666666667 0.000000000000 0.000000000000 > 0.250000000000 0.000000000000 0.000000000000 > ................ > ======================== > > The optimized wannier centers are : > Cycle: 1000 > WF centre and spread 1 ( 1.125081, 2.105459, 2.107134 ) > 7.50544434 > WF centre and spread 2 ( 2.108857, 1.123510, 2.103942 ) > 7.50493864 > WF centre and spread 3 ( 2.106035, 2.107794, 1.122418 ) > 7.50768700 > WF centre and spread 4 ( 1.124096, 1.124214, 1.123910 ) > 7.52064335 > WF centre and spread 5 ( 3.522963, 3.524601, 3.524535 ) > 4.48040046 > WF centre and spread 6 ( 3.526018, 2.934456, 2.939037 ) > 4.47399171 > WF centre and spread 7 ( 2.939672, 3.523541, 2.932669 ) > 4.46863560 > WF centre and spread 8 ( 2.934153, 2.938291, 3.522491 ) > 4.47010302 > WF centre and spread 9 ( 2.107155, 2.105137, 1.125272 ) > 7.64204572 > WF centre and spread 10 ( 1.123133, 1.123929, 1.123907 ) > 7.64532973 > WF centre and spread 11 ( 1.122550, 2.106696, 2.105047 ) > 7.63263662 > WF centre and spread 12 ( 2.104217, 1.123646, 2.107754 ) > 7.63564195 > WF centre and spread 13 ( 3.524860, 3.524017, 3.523515 ) > 4.51698438 > WF centre and spread 14 ( 3.522838, 2.936705, 2.934278 ) > 4.51145886 > WF centre and spread 15 ( 2.933391, 3.524025, 2.938085 ) > 4.50864047 > WF centre and spread 16 ( 2.937251, 2.934720, 3.525198 ) > 4.51260402 > Sum of centres and spreads ( 38.762270, 38.760740, 38.759191 ) > 96.53718585 > > For example, the matrix elements between WF 8 and WF 16 are > > 0 0 0 8 8 0.863620 0.000000 > - > 0 0 0 16 16 0.932080 0.000000 > - > 0 0 0 16 8 -0.032312 -0.000905 > - > 0 0 0 8 16 -0.032312 0.000905 > > > Is this problem due to a bad projection? Actually, I used sp3 for non-SOC > case, it seems pretty well. > Is there a way to constrain different spins have the same wannier centers? > > Thank you very much in advance! > Binghai > > > > > > > > > > > > > > > > > > > > > > > > _______________________________________________ > Wannier mailing list > Wannier at quantum-espresso.org > http://www.democritos.it/mailman/listinfo/wannier > -- ======================================== Julen Iba?ez Azpiroz Materia Kondentsatuaren Fisika Saila Zientzia eta Teknologia Fakultatea Euskal Herriko Unibertsitatea ======================================== -------------- next part -------------- An HTML attachment was scrubbed... URL: From a.mostofi at imperial.ac.uk Tue Nov 13 01:08:44 2012 From: a.mostofi at imperial.ac.uk (Arash Mostofi) Date: Tue, 13 Nov 2012 00:08:44 +0000 Subject: [Wannier] site-projected DOS In-Reply-To: References: Message-ID: <50A18F8C.6060703@imperial.ac.uk> Dear E H, MLWF-projected DoS is not explicitly available in the current release (version 1.2) of the code, but it will be in the next release (v2.0), on which the developers are currently working. Best wishes, Arash -- Dr Arash A Mostofi Departments of Materials and Physics Deputy Director, CDT on Theory and Simulation of Materials Imperial College London, London SW7 2AZ, UK +44 (0)207 594 8154 | www.cmth.ph.ic.ac.uk/people/a.mostofi On 12/11/2012 18:11, E. H. Smith wrote: > Hello, > > I have been looking through Wannier90 manual and tutorial but I > haven't been able to find an answer to this question. Is it possible > to construct a site-projected density of states using Wannier90? > > Thank you, > E H Smith > > > _______________________________________________ > Wannier mailing list > Wannier at quantum-espresso.org > http://www.democritos.it/mailman/listinfo/wannier -------------- next part -------------- An HTML attachment was scrubbed... URL: From nicolas.lorente at cin2.es Tue Nov 13 08:20:26 2012 From: nicolas.lorente at cin2.es (Nicolas Lorente) Date: Tue, 13 Nov 2012 08:20:26 +0100 Subject: [Wannier] site-projected DOS In-Reply-To: References: Message-ID: <50A1F4BA.2010108@cin2.es> On 12/11/12 19:11, E. H. Smith wrote: > Hello, > > I have been looking through Wannier90 manual and tutorial but I haven't > been able to find an answer to this question. Is it possible to construct a > site-projected density of states using Wannier90? > > Thank you, > E H Smith > > > > _______________________________________________ > Wannier mailing list > Wannier at quantum-espresso.org > http://www.democritos.it/mailman/listinfo/wannier Hi, we have actually implemented it. Explanations about the implementation can be found in # //////Richard Koryt?r , Miguel Pruneda , Javier Junquera , Pablo Ordej?n and Nicol?s Lorente Band selection and disentanglement using maximally localized Wannier functions: the cases of Co impurities in bulk copper and the Cu(111) surface / J. Phys.: Condens. Matter *22* (2010) 385601. / ////// I am attaching the source code and a simple script to compile it. The code was developed originally by Richard Koryt?r (now in KIT, Germany) and modified to myself to adapt it to version 1.2 of wannier90. We have tested it with Siesta (Swan) and VASP. Please, read the instructions in the heading of the main file "wpdos.f90". Please, use and pass it on! It is Gnu general public licence 3.0 Nicol?s -- Nicol?s Lorente CIN2 (CSIC) ETSE-2 planta, UAB 08193 Bellaterra, Spain Tel. +34-935868410 -------------- next part -------------- An HTML attachment was scrubbed... URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: PDOS.tgz Type: application/x-compressed-tar Size: 8996 bytes Desc: not available URL: From yanb at uni-mainz.de Wed Nov 14 18:29:35 2012 From: yanb at uni-mainz.de (Yan, Binghai) Date: Wed, 14 Nov 2012 17:29:35 +0000 Subject: [Wannier] A question on the Hamiltonian with spinors from Wannier90 In-Reply-To: References: <8B195C350D38E445A3C902474B2760CD2798722D@E14MDB-01.zdv.Uni-Mainz.DE>, Message-ID: <8B195C350D38E445A3C902474B2760CD2798769B@E14MDB-01.zdv.Uni-Mainz.DE> Dear Julen Thank you for your suggestions. Finally, I have got a satisfying Hamiltonian, which respects the time-reversal symmetry. In my case, the convergence of DFT calculation is found to be a problem. Wannier90 requires wavefunctions on a full k-point grid, while my DFT calculation uses a reduced k-points and interpolates the wavefunctions to a full k grid. Here the interpolated wavefunction and eigen energies are not accurate enough. (For calculations without spinors, normal interpolation is found to be enough) Therefore, I switch off the symmetry and use a full k-grid to extract the wannier parameters. Consequently, this improves my wannier90 results dramatically. This might be a well-known trick for wannier90. However, I spent a lot of time to realize it. BTW, I knew that the imaginary parts of _hr.dat are zero for calculations without SOC. However, my SOC hr.dat still has the imaginary components. All the best, Binghai ________________________________________ From: julen.azpiroz at gmail.com [julen.azpiroz at gmail.com] on behalf of Julen Ibanez Azpiroz [julen.ibanez at ehu.es] Sent: Monday, November 12, 2012 9:01 PM To: Yan, Binghai Cc: wannier at quantum-espresso.org Subject: Re: [Wannier] A question on the Hamiltonian with spinors from Wannier90 Dear Binghai, Maybe the issue is related to the convergence, the off-diagonal matrix elements you show have a non-null imaginary part, as far as I know this means that the Wannier functions you got are not still the maximally localized ones since these should be real in a system with TR symmetry (see PRL 98, 046402 (2007)). Maybe you could try to wannierise till the imaginary part of the matrix elements are null to be sure that you got the MLWF, and then check the on-site and off-diagonal matrix elements. Just a question, the 16 bands you are including, are they all below the Fermi level? Cheers, Julen On Fri, Nov 9, 2012 at 11:44 AM, Yan, Binghai > wrote: Dear Wannier developers I am new user of wannier90. I extract wannier functions from a DFT calculation (I use vasp) including spin orbit coupling (SOC). Then I switch on spinors=T and double the num_bands. My systems have no spin polarization, respecting the time reversal symmetry. A wannier function is expected to be represented by two functions, which have the same center but different spins. I expect these two functions have the same onsite energies and the hopping term between them are exactly zero. However, I get different onsite energies and nonzero hopping terms, although the band structure is well reproduced. The wannier cenceters are also very different. The following is an example of my inputs for bulk HgTe calculations. (zincblende structure) ========== num_wann = 16 num_bands = 38 #exclude_bands = 3-12 dis_win_max = 15.0 dis_froz_max = 9 dis_num_iter = 2000 dis_mix_ratio = 1.d0 num_iter = 1000 num_print_cycles = 10 Begin Projections Hg : sp3 Te : sp3 End Projections spinors = .true. begin unit_cell_cart 3.2300000 3.2300000 0.0000000 0.0000000 3.2300000 3.2300000 3.2300000 0.0000000 3.2300000 end unit_cell_cart begin atoms_cart Hg 2.4225000 2.4225000 2.4225000 Te 4.0375000 4.0375000 4.0375000 end atoms_cart mp_grid = 12 12 12 begin kpoints 0.000000000000 0.000000000000 0.000000000000 0.083333333333 0.000000000000 0.000000000000 0.166666666667 0.000000000000 0.000000000000 0.250000000000 0.000000000000 0.000000000000 ................ ======================== The optimized wannier centers are : Cycle: 1000 WF centre and spread 1 ( 1.125081, 2.105459, 2.107134 ) 7.50544434 WF centre and spread 2 ( 2.108857, 1.123510, 2.103942 ) 7.50493864 WF centre and spread 3 ( 2.106035, 2.107794, 1.122418 ) 7.50768700 WF centre and spread 4 ( 1.124096, 1.124214, 1.123910 ) 7.52064335 WF centre and spread 5 ( 3.522963, 3.524601, 3.524535 ) 4.48040046 WF centre and spread 6 ( 3.526018, 2.934456, 2.939037 ) 4.47399171 WF centre and spread 7 ( 2.939672, 3.523541, 2.932669 ) 4.46863560 WF centre and spread 8 ( 2.934153, 2.938291, 3.522491 ) 4.47010302 WF centre and spread 9 ( 2.107155, 2.105137, 1.125272 ) 7.64204572 WF centre and spread 10 ( 1.123133, 1.123929, 1.123907 ) 7.64532973 WF centre and spread 11 ( 1.122550, 2.106696, 2.105047 ) 7.63263662 WF centre and spread 12 ( 2.104217, 1.123646, 2.107754 ) 7.63564195 WF centre and spread 13 ( 3.524860, 3.524017, 3.523515 ) 4.51698438 WF centre and spread 14 ( 3.522838, 2.936705, 2.934278 ) 4.51145886 WF centre and spread 15 ( 2.933391, 3.524025, 2.938085 ) 4.50864047 WF centre and spread 16 ( 2.937251, 2.934720, 3.525198 ) 4.51260402 Sum of centres and spreads ( 38.762270, 38.760740, 38.759191 ) 96.53718585 For example, the matrix elements between WF 8 and WF 16 are 0 0 0 8 8 0.863620 0.000000 - 0 0 0 16 16 0.932080 0.000000 - 0 0 0 16 8 -0.032312 -0.000905 - 0 0 0 8 16 -0.032312 0.000905 Is this problem due to a bad projection? Actually, I used sp3 for non-SOC case, it seems pretty well. Is there a way to constrain different spins have the same wannier centers? Thank you very much in advance! Binghai _______________________________________________ Wannier mailing list Wannier at quantum-espresso.org http://www.democritos.it/mailman/listinfo/wannier -- ======================================== Julen Iba?ez Azpiroz Materia Kondentsatuaren Fisika Saila Zientzia eta Teknologia Fakultatea Euskal Herriko Unibertsitatea ======================================== From ivo_souza at ehu.es Wed Nov 14 19:00:42 2012 From: ivo_souza at ehu.es (Ivo Souza) Date: Wed, 14 Nov 2012 19:00:42 +0100 (CET) Subject: [Wannier] A question on the Hamiltonian with spinors from Wannier90 In-Reply-To: <8B195C350D38E445A3C902474B2760CD2798769B@E14MDB-01.zdv.Uni-Mainz.DE> References: <8B195C350D38E445A3C902474B2760CD2798722D@E14MDB-01.zdv.Uni-Mainz.DE>, <8B195C350D38E445A3C902474B2760CD2798769B@E14MDB-01.zdv.Uni-Mainz.DE> Message-ID: Dear Binghai, Glad to hear that you solved your problem. Let me follow up on the remarks by Julen about the maxloc WFs being real. This statement is correct without spin-orbit. For spinor WFs I believe the corresponding statement would be that maxloc WFs come in time-reversal (TR) pairs. But I think in general they are complex. There is however a counter-example to the statement above, maybe you know this already: the valence bands of topological insulators are still Wannier-representable, as in ordinary insulators, but the gauge where the WFs are localized must break TR. This is discussed in a series of papers by Alexey Soluyanov and David Vanderbilt. (If you include conduction bands in the set of states to be wannierized, then I guess it again becomes possible to find a set of WFs which come in TR-pairs,even for topological insulators.) These things are subtle, and I hope I did not make any wrong statements! Best, Ivo On Wed, 14 Nov 2012, Yan, Binghai wrote: > Dear Julen > > Thank you for your suggestions. Finally, I have got a satisfying > Hamiltonian, which respects the time-reversal symmetry. In my case, the > convergence of DFT calculation is found to be a problem. Wannier90 > requires wavefunctions on a full k-point grid, while my DFT calculation > uses a reduced k-points and interpolates the wavefunctions to a full k > grid. Here the interpolated wavefunction and eigen energies are not > accurate enough. (For calculations without spinors, normal interpolation > is found to be enough) Therefore, I switch off the symmetry and use a > full k-grid to extract the wannier parameters. Consequently, this > improves my wannier90 results dramatically. This might be a well-known > trick for wannier90. However, I spent a lot of time to realize it. > > BTW, I knew that the imaginary parts of _hr.dat are zero for > calculations without SOC. However, my SOC hr.dat still has the imaginary > components. > > All the best, > Binghai > ________________________________________ > From: julen.azpiroz at gmail.com [julen.azpiroz at gmail.com] on behalf of Julen Ibanez Azpiroz [julen.ibanez at ehu.es] > Sent: Monday, November 12, 2012 9:01 PM > To: Yan, Binghai > Cc: wannier at quantum-espresso.org > Subject: Re: [Wannier] A question on the Hamiltonian with spinors from Wannier90 > > Dear Binghai, > > Maybe the issue is related to the convergence, the off-diagonal matrix > elements you show have a non-null imaginary part, as far as I know this > means that the Wannier functions you got are not still the maximally > localized ones since these should be real in a system with TR symmetry > (see PRL 98, 046402 (2007)). Maybe you could try to wannierise till the > imaginary part of the matrix elements are null to be sure that you got > the MLWF, and then check the on-site and off-diagonal matrix elements. > Just a question, the 16 bands you are including, are they all below the > Fermi level? > > Cheers, > > Julen > > > On Fri, Nov 9, 2012 at 11:44 AM, Yan, Binghai > > wrote: Dear Wannier > developers > > I am new user of wannier90. I extract wannier functions from a DFT > calculation (I use vasp) including spin orbit coupling (SOC). Then I > switch on spinors=T and double the num_bands. My systems have no spin > polarization, respecting the time reversal symmetry. A wannier function > is expected to be represented by two functions, which have the same > center but different spins. I expect these two functions have the same > onsite energies and the hopping term between them are exactly zero. > However, I get different onsite energies and nonzero hopping terms, > although the band structure is well reproduced. The wannier cenceters > are also very different. > > The following is an example of my inputs for bulk HgTe calculations. > (zincblende structure) > > ========== > num_wann = 16 > num_bands = 38 > #exclude_bands = 3-12 > > dis_win_max = 15.0 > dis_froz_max = 9 > dis_num_iter = 2000 > dis_mix_ratio = 1.d0 > > num_iter = 1000 > num_print_cycles = 10 > > Begin Projections > Hg : sp3 > Te : sp3 > End Projections > > spinors = .true. > > begin unit_cell_cart > 3.2300000 3.2300000 0.0000000 > 0.0000000 3.2300000 3.2300000 > 3.2300000 0.0000000 3.2300000 > end unit_cell_cart > > begin atoms_cart > Hg 2.4225000 2.4225000 2.4225000 > Te 4.0375000 4.0375000 4.0375000 > end atoms_cart > > mp_grid = 12 12 12 > > begin kpoints > 0.000000000000 0.000000000000 0.000000000000 > 0.083333333333 0.000000000000 0.000000000000 > 0.166666666667 0.000000000000 0.000000000000 > 0.250000000000 0.000000000000 0.000000000000 > ................ > ======================== > > The optimized wannier centers are : > Cycle: 1000 > WF centre and spread 1 ( 1.125081, 2.105459, 2.107134 ) 7.50544434 > WF centre and spread 2 ( 2.108857, 1.123510, 2.103942 ) 7.50493864 > WF centre and spread 3 ( 2.106035, 2.107794, 1.122418 ) 7.50768700 > WF centre and spread 4 ( 1.124096, 1.124214, 1.123910 ) 7.52064335 > WF centre and spread 5 ( 3.522963, 3.524601, 3.524535 ) 4.48040046 > WF centre and spread 6 ( 3.526018, 2.934456, 2.939037 ) 4.47399171 > WF centre and spread 7 ( 2.939672, 3.523541, 2.932669 ) 4.46863560 > WF centre and spread 8 ( 2.934153, 2.938291, 3.522491 ) 4.47010302 > WF centre and spread 9 ( 2.107155, 2.105137, 1.125272 ) 7.64204572 > WF centre and spread 10 ( 1.123133, 1.123929, 1.123907 ) 7.64532973 > WF centre and spread 11 ( 1.122550, 2.106696, 2.105047 ) 7.63263662 > WF centre and spread 12 ( 2.104217, 1.123646, 2.107754 ) 7.63564195 > WF centre and spread 13 ( 3.524860, 3.524017, 3.523515 ) 4.51698438 > WF centre and spread 14 ( 3.522838, 2.936705, 2.934278 ) 4.51145886 > WF centre and spread 15 ( 2.933391, 3.524025, 2.938085 ) 4.50864047 > WF centre and spread 16 ( 2.937251, 2.934720, 3.525198 ) 4.51260402 > Sum of centres and spreads ( 38.762270, 38.760740, 38.759191 ) 96.53718585 > > For example, the matrix elements between WF 8 and WF 16 are > > 0 0 0 8 8 0.863620 0.000000 > - > 0 0 0 16 16 0.932080 0.000000 > - > 0 0 0 16 8 -0.032312 -0.000905 > - > 0 0 0 8 16 -0.032312 0.000905 > > > Is this problem due to a bad projection? Actually, I used sp3 for non-SOC case, it seems pretty well. > Is there a way to constrain different spins have the same wannier centers? > > Thank you very much in advance! > Binghai > > > > > > > > > > > > > > > > > > > > > > > > _______________________________________________ > Wannier mailing list > Wannier at quantum-espresso.org > http://www.democritos.it/mailman/listinfo/wannier > > > > -- > ======================================== > Julen Iba?ez Azpiroz > Materia Kondentsatuaren Fisika Saila > Zientzia eta Teknologia Fakultatea > Euskal Herriko Unibertsitatea > ======================================== > _______________________________________________ > Wannier mailing list > Wannier at quantum-espresso.org > http://www.democritos.it/mailman/listinfo/wannier >