From zgxolg at gmail.com Fri Apr 6 04:59:00 2012 From: zgxolg at gmail.com (Xiaolong Zhang) Date: Fri, 6 Apr 2012 10:59:00 +0800 Subject: [Wannier] About the unit of obtained quantum conductance Message-ID: Dear all I'm currently wording on a system involving spin orbit coupling, the quantum conductance was calculated via vasp+wannier90, I know the unit of qc is e2/h when system is spin polarized, but what if when including spin orbit coupling ? I would really appreciate any kind of help, thanks in advance. -------------- next part -------------- An HTML attachment was scrubbed... URL: From kissi at uni-mainz.de Sun Apr 15 19:31:14 2012 From: kissi at uni-mainz.de (Kiss, Ioan) Date: Sun, 15 Apr 2012 17:31:14 +0000 Subject: [Wannier] Tight binding band structures based on ab-initio-derived hopping parameters Message-ID: Dear Wannier90 users and developers, I am a novice user of the wannier package (just started working trough the examples), and I have a question which sound probably trivial and naive to most of you. Namely, I have seen that one can print the seedname_hr.dat file, but I could not figure out whether there is already a code available in the Wannier90 or in the Quantum-Espresso package which can directly use this file to create ab-initio-derived tight binding models for band structure calculations. What I mean by this is that by using the Wannier90 package or the Quntum-Espresso package how can one use these hopping parameters computed for small systems based on ab-initio calculations to evaluate the band structure of similar but large arbitrary extended systems just like the philosophy of the work published by Lee et al. PRL 95, 076804 (2005) and Cantele et al. Nano Letters Vol. 9, No. 10 3425 (2009). So far the only thing what I could find (at least in the Quantum-Espresso repository) are the wannier_ham.f90 and related routines, but as far as I see this is meant to be used together with DMFT. Does this mean that one has to program for himself the tight-binding part for each particular system of interest, or there are already such codes readily available? In case if Wannier90 is able to do this, than I have really overlooked this feature, but in that case could you please give a short description of what are the steps between to perform such tasks with Wannier90. I would like to thank you in advance for any helpful comment. Best regards, Janos Kiss. ========================================== Dr. Janos Kiss e-mail: kissi at uni-mainz.de Johannes Gutenberg-Universitaet Institut f. Anorg. u. Analyt. Chemie AK Prof. Dr. Claudia Felser Staudinger Weg 9 / Raum 01-230 55128 Mainz/ Germany Phone: +49-(0)6131-39-22703 Fax: +49-(0)6131-39-26267 Web: http://www.superconductivity.de/ ========================================= From giovanni.pizzi at epfl.ch Thu Apr 19 20:10:51 2012 From: giovanni.pizzi at epfl.ch (Giovanni Pizzi) Date: Thu, 19 Apr 2012 20:10:51 +0200 Subject: [Wannier] Tight binding band structures based on ab-initio-derived hopping parameters Message-ID: <4F90552B.3030907@epfl.ch> Dear Janos, what you ask is very interesting, but if I understand correctly what you need, at the moment there is no such tool in Wannier90. This is not too easy to be done in a general way (even if, in principle, I think it can be done): you must have a reliable way to "join" together the Hamiltonian matrices (in real space) of different regions of the system. These different regions should probably be overlapping, and one will have to consider the Wannier functions centered on atoms that are in the "inner" part of each region (Wannier functions at the edges of each region will be in general different from the actual Wannier functions of the global system, because they will "feel" the fact that they are at the edge). How big the overlapping part has to be should be determined in some way from the cutoff that you want to use. If you instead want to obtain a sort of TB parametrization which is general and transferable, I think that this task is even more difficult. Cheers, Giovanni Pizzi -------- Original Message -------- Subject: [Wannier] Tight binding band structures based on ab-initio-derived hopping parameters Date: Sun, 15 Apr 2012 17:31:14 +0000 From: Kiss, Ioan To: wannier at quantum-espresso.org Dear Wannier90 users and developers, I am a novice user of the wannier package (just started working trough the examples), and I have a question which sound probably trivial and naive to most of you. Namely, I have seen that one can print the seedname_hr.dat file, but I could not figure out whether there is already a code available in the Wannier90 or in the Quantum-Espresso package which can directly use this file to create ab-initio-derived tight binding models for band structure calculations. What I mean by this is that by using the Wannier90 package or the Quntum-Espresso package how can one use these hopping parameters computed for small systems based on ab-initio calculations to evaluate the band structure of similar but large arbitrary extended systems just like the philosophy of the work published by Lee et al. PRL 95, 076804 (2005) and Cantele et al. Nano Letters Vol. 9, No. 10 3425 (2009). So far the only thing what I could find (at least in the Quantum-Espresso repository) are the wannier_ham.f90 and related routines, but as far as I see this is meant to be used together with DMFT. Does this mean that one has to program for himself the tight-binding part for each particular system of interest, or there are already such codes readily available? In case if Wannier90 is able to do this, than I have really overlooked this feature, but in that case could you please give a short description of what are the steps between to perform such tasks with Wannier90. I would like to thank you in advance for any helpful comment. Best regards, Janos Kiss. ========================================== Dr. Janos Kiss e-mail: kissi at uni-mainz.de Johannes Gutenberg-Universitaet Institut f. Anorg. u. Analyt. Chemie AK Prof. Dr. Claudia Felser Staudinger Weg 9 / Raum 01-230 55128 Mainz/ Germany Phone: +49-(0)6131-39-22703 Fax: +49-(0)6131-39-26267 Web: http://www.superconductivity.de/ ========================================= _______________________________________________ Wannier mailing list Wannier at quantum-espresso.org http://www.democritos.it/mailman/listinfo/wannier -- Giovanni Pizzi Post-doctoral Research Scientist EPFL STI IMX THEOS MXC 319 (B?timent MXC) Station 12 CH-1015 Lausanne (Switzerland) Phone: +41 21 69 31159 From burbanom at tcd.ie Fri Apr 20 14:54:05 2012 From: burbanom at tcd.ie (Mario Burbano) Date: Fri, 20 Apr 2012 13:54:05 +0100 Subject: [Wannier] Wannier Digest, Vol 52, Issue 7 In-Reply-To: References: Message-ID: Jonathan, Thank you for the suggestions for dealing with Gd-doped ceria. Everything seems to be working as expected now. This is what I did with my .win file: num_wann = 464 exclude_bands : 465-576 translate_home_cell = T write_xyz = T !postproc_setup = T num_dump_cycles = 20 num_iter = 100 !gamma_only = T !restart = default length_unit = bohr conv_tol = 1E-04 conv_window = 2 use_bloch_phases = F Begin Projections O:sp3 Ce:sp3 Gd:sp3 c=0.07696275,11.00533316,10.77486182:l=3,mr=1 c=0.07696275,11.00533316,10.77486182:l=3,mr=2 c=0.07696275,11.00533316,10.77486182:l=3,mr=3 c=0.07696275,11.00533316,10.77486182:l=3,mr=4 c=0.07696275,11.00533316,10.77486182:l=3,mr=5 ......... Regards, Mario Burbano On Fri, Mar 30, 2012 at 08:46, wrote: > Send Wannier mailing list submissions to > wannier at quantum-espresso.org > > To subscribe or unsubscribe via the World Wide Web, visit > http://www.democritos.it/mailman/listinfo/wannier > or, via email, send a message with subject or body 'help' to > wannier-request at quantum-espresso.org > > You can reach the person managing the list at > wannier-owner at 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. Re: Spin polarized calculations with f-electrons (Jonathan Yates) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Thu, 29 Mar 2012 22:49:57 +0000 > From: Jonathan Yates > Subject: Re: [Wannier] Spin polarized calculations with f-electrons > To: Wannier90 > Message-ID: <51C42D6F-3C24-415E-9BA6-B10962C95F2E at materials.ox.ac.uk> > Content-Type: text/plain; charset="Windows-1252" > > > On 29 Mar 2012, at 10:09, Mario Burbano wrote: > > > > The results I have obtained so far for yttrium-doped CeO2 and > scandium-doped CeO2 have been consistent with each other using either DFT > program. By this I mean that the forces and the dipole moments obtained > from the DFT codes show excellent agreement between them. However, it is > when I carry out simulations with elements that have f-electrons (Ce3+, > Gd3+, Sm3+) that I start having some serious problems. In the case of > Gd-doped ceria, when I visualize the wannier90_centres.xyz file from the > Wannier90 analysis of the data, I can see that the f-electrons that should > have been assigned to Gd, have instead been localized near the nucleus of > the Ce atoms, in addition to the expected 8 valence electrons. I have > encountered similar problems with systems that include reduced cerium > (Ce3+). In this case the single f-electrons from each Ce3+ are assigned to > a single Ce atom (which according to the VASP output should not be > reduced). These wannier centres are conspicuous among the others given that > their spreads are typically higher (>4 Bohr^2) than those of all the other > WCs in the system (2.5 ? 3 Bohr^2). In addition, the up and down spin > components from the wannier90 calculation are the same, which, I think, is > unexpected. Finally, a comparison with the results from CPMD is not > available here because CPMD does not have the DFT+U method implemented. > > Mario, > > I'm going to make some generic comments first, rather than think about > the chemistry of your system. Although I don't think there should be > particular issues in dealing with f-electron systems. > > You should investigate if the WF you have found correspond a true minimum > in the spread functional. > > A good indication is to check how real the WF are. > You are starting from random phases. What happens if you use a starting > guess? > > You are using the gamma-point. Is the vasp interface set up to take > advantage of the fact that the bloch states are real at gamma? (the PWSCF > interface is) If so, you can use the gamma-point routines within W90. The > special gamma point routines are quicker, and have been found to be more > robust ie less reliant on the start guess. > > > > Jonathan > > > -- > Department of Materials, University of Oxford, Parks Road, Oxford, OX1 > 3PH, UK > tel: +44 (0)1865 612797 http://users.ox.ac.uk/~oums0549/ > > > > ------------------------------ > > _______________________________________________ > Wannier mailing list > Wannier at quantum-espresso.org > http://www.democritos.it/mailman/listinfo/wannier > > > End of Wannier Digest, Vol 52, Issue 7 > ************************************** > > -------------- next part -------------- An HTML attachment was scrubbed... URL: From joukj at hrem.nano.tudelft.nl Thu Apr 26 10:54:42 2012 From: joukj at hrem.nano.tudelft.nl (Jouk Jansen) Date: Thu, 26 Apr 2012 10:54:42 +0200 (MEST) Subject: [Wannier] Wannier90 for OpenVMS Message-ID: <12042610544203_21C00162@hrem.nano.tudelft.nl> Hi all, I created a port of WANNIER90 for OpenVMS. Doing this I stumpbled on a coding error (see below). Info on the port can be found at: http://nchrem.tnw.tudelft.nl/openvms/software2.html#WANNIER The patch file contains files of the following kinds: descrip.mms : These are the OpenVMS variants of the makefiles src/*.F90 : Changed some compiler directions (aliasses) to get the right LAPACK routines linked in. src/plot.F90 : In fortan when concatenating a string always the whole length specified is used regardless the contents (not like C where the character-0 terminates the string) Therfore some concatenations were meaningless because the righthandside of the equal sign conactenated something at a location larger than the string at the lefthand-side. I changed the code slightly to overcome the problem (marked with #ifdef VMS ... #endif) src/getarg.F90 src/iargc.F90 : Added OpenVMS-code for these non-standard functions tests/*vms.pl : OpenVMS variant of the perl-script. Corrects for the fact that filesyntax for OpenVMS is different. Please feel free to include these changes into the next version of WANNIER90 Regards Jouk P.S. I noticed in src/Plot.F90 strings containing "\0" . Is it realy menat to contain "\0" or is this C-like code meant to include the 0 character? If it is the latter, note that this is not garanteed to work for Fortran (i.e. it does not on OpenVMS). the standard way to do this is the use of char(0). The same hold for all other "special" characters. JJ Pax, vel iniusta, utilior est quam iustissimum bellum. (free after Marcus Tullius Cicero (106 b.Chr.-46 b.Chr.) Epistularum ad Atticum 7.1.4.3) >------------------------------------------------------------------------------< Jouk Jansen joukj at hrem.nano.tudelft.nl Technische Universiteit Delft tttttttttt uu uu ddddddd Kavli Institute of Nanoscience tttttttttt uu uu dd dd Nationaal centrum voor HREM tt uu uu dd dd Lorentzweg 1 tt uu uu dd dd 2628 CJ Delft tt uu uu dd dd Nederland tt uu uu dd dd tel. 31-15-2782272 tt uuuuuuu ddddddd >------------------------------------------------------------------------------< From giovanni.pizzi at epfl.ch Thu Apr 26 13:40:47 2012 From: giovanni.pizzi at epfl.ch (Giovanni Pizzi) Date: Thu, 26 Apr 2012 13:40:47 +0200 Subject: [Wannier] Wannier90 for OpenVMS In-Reply-To: <12042610544203_21C00162@hrem.nano.tudelft.nl> References: <12042610544203_21C00162@hrem.nano.tudelft.nl> Message-ID: <4F99343F.60602@epfl.ch> Dear Jouk, thanks for the comments. I just answer for what concerns the strings in src/plot.F90. First a question: on OpenVMS, instead of defining the len_ctemp array and using // ctemp(1)( 1:len_ctemp( 1 ) ) // would also the following work? // trim(ctemp(1)) // And regarding the \0: it is actually intended to print a slash followed by a zero digit (this is a code which is then interpreted by xmgrace when it reads the output file; the same applies to the \x string, which switches - in xmgrace - to greek fonts). Regards, Giovanni Pizzi On 04/26/2012 10:54 AM, Jouk Jansen wrote: > Hi all, > > I created a port of WANNIER90 for OpenVMS. Doing this I stumpbled on a > coding error (see below). Info on the port can be found at: > http://nchrem.tnw.tudelft.nl/openvms/software2.html#WANNIER > > The patch file contains files of the following kinds: > descrip.mms : These are the OpenVMS variants of the makefiles > src/*.F90 : Changed some compiler directions (aliasses) to get the > right LAPACK routines linked in. > src/plot.F90 : In fortan when concatenating a string always the whole length > specified is used regardless the contents (not like C where > the character-0 terminates the string) Therfore some > concatenations were meaningless because the righthandside > of the equal sign conactenated something at a location > larger than the string at the lefthand-side. > I changed the code slightly to overcome the problem (marked > with #ifdef VMS ... #endif) > src/getarg.F90 > src/iargc.F90 : Added OpenVMS-code for these non-standard functions > tests/*vms.pl : OpenVMS variant of the perl-script. Corrects for the fact > that filesyntax for OpenVMS is different. > > > Please feel free to include these changes into the next version of WANNIER90 > > Regards > Jouk > > > P.S. > > I noticed in src/Plot.F90 strings containing "\0" . Is it realy menat to > contain "\0" or is this C-like code meant to include the 0 character? If it > is the latter, note that this is not garanteed to work for Fortran (i.e. it does > not on OpenVMS). the standard way to do this is the use of char(0). The same > hold for all other "special" characters. > > JJ > > > Pax, vel iniusta, utilior est quam iustissimum bellum. > (free after Marcus Tullius Cicero (106 b.Chr.-46 b.Chr.) > Epistularum ad Atticum 7.1.4.3) > >> ------------------------------------------------------------------------------< > Jouk Jansen > > joukj at hrem.nano.tudelft.nl > > Technische Universiteit Delft tttttttttt uu uu ddddddd > Kavli Institute of Nanoscience tttttttttt uu uu dd dd > Nationaal centrum voor HREM tt uu uu dd dd > Lorentzweg 1 tt uu uu dd dd > 2628 CJ Delft tt uu uu dd dd > Nederland tt uu uu dd dd > tel. 31-15-2782272 tt uuuuuuu ddddddd > >> ------------------------------------------------------------------------------< > _______________________________________________ > Wannier mailing list > Wannier at quantum-espresso.org > http://www.democritos.it/mailman/listinfo/wannier -- Giovanni Pizzi Post-doctoral Research Scientist EPFL STI IMX THEOS MXC 319 (B?timent MXC) Station 12 CH-1015 Lausanne (Switzerland) Phone: +41 21 69 31159 From a.mostofi at imperial.ac.uk Sat Apr 28 00:59:21 2012 From: a.mostofi at imperial.ac.uk (Arash Mostofi) Date: Fri, 27 Apr 2012 23:59:21 +0100 Subject: [Wannier] Wannier90 for OpenVMS In-Reply-To: <4F99343F.60602@epfl.ch> References: <12042610544203_21C00162@hrem.nano.tudelft.nl> <4F99343F.60602@epfl.ch> Message-ID: <4F9B24C9.9060704@imperial.ac.uk> Dear Jouk, Many thanks for these comments. Regarding the character strings in plot.F90, we will modify them using the more compact solution that Giovanni has suggested below. Regarding the other comments, I would prefer not to modify the main release with platform-dependent compiler directives, especially for platforms that we do not have the means to test ourselves. When we release the new version of the code, I hope it would not be too much trouble for you to update your patch for it. 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 26/04/2012 12:40, Giovanni Pizzi wrote: > Dear Jouk, > thanks for the comments. > > I just answer for what concerns the strings in src/plot.F90. > > First a question: on OpenVMS, instead of defining the len_ctemp array > and using > > // ctemp(1)( 1:len_ctemp( 1 ) ) // > > would also the following work? > > // trim(ctemp(1)) // > > > And regarding the \0: it is actually intended to print a slash followed > by a zero digit (this is a code which is then interpreted by xmgrace > when it reads the output file; the same applies to the \x string, which > switches - in xmgrace - to greek fonts). > > Regards, > Giovanni Pizzi > > > > On 04/26/2012 10:54 AM, Jouk Jansen wrote: >> Hi all, >> >> I created a port of WANNIER90 for OpenVMS. Doing this I stumpbled on a >> coding error (see below). Info on the port can be found at: >> http://nchrem.tnw.tudelft.nl/openvms/software2.html#WANNIER >> >> The patch file contains files of the following kinds: >> descrip.mms : These are the OpenVMS variants of the makefiles >> src/*.F90 : Changed some compiler directions (aliasses) to get the >> right LAPACK routines linked in. >> src/plot.F90 : In fortan when concatenating a string always the whole length >> specified is used regardless the contents (not like C where >> the character-0 terminates the string) Therfore some >> concatenations were meaningless because the righthandside >> of the equal sign conactenated something at a location >> larger than the string at the lefthand-side. >> I changed the code slightly to overcome the problem (marked >> with #ifdef VMS ... #endif) >> src/getarg.F90 >> src/iargc.F90 : Added OpenVMS-code for these non-standard functions >> tests/*vms.pl : OpenVMS variant of the perl-script. Corrects for the fact >> that filesyntax for OpenVMS is different. >> >> >> Please feel free to include these changes into the next version of WANNIER90 >> >> Regards >> Jouk >> >> >> P.S. >> >> I noticed in src/Plot.F90 strings containing "\0" . Is it realy menat to >> contain "\0" or is this C-like code meant to include the 0 character? If it >> is the latter, note that this is not garanteed to work for Fortran (i.e. it does >> not on OpenVMS). the standard way to do this is the use of char(0). The same >> hold for all other "special" characters. >> >> JJ >> >> >> Pax, vel iniusta, utilior est quam iustissimum bellum. >> (free after Marcus Tullius Cicero (106 b.Chr.-46 b.Chr.) >> Epistularum ad Atticum 7.1.4.3) >> >>> ------------------------------------------------------------------------------< >> Jouk Jansen >> >> joukj at hrem.nano.tudelft.nl >> >> Technische Universiteit Delft tttttttttt uu uu ddddddd >> Kavli Institute of Nanoscience tttttttttt uu uu dd dd >> Nationaal centrum voor HREM tt uu uu dd dd >> Lorentzweg 1 tt uu uu dd dd >> 2628 CJ Delft tt uu uu dd dd >> Nederland tt uu uu dd dd >> tel. 31-15-2782272 tt uuuuuuu ddddddd >> >>> ------------------------------------------------------------------------------< >> _______________________________________________ >> Wannier mailing list >> Wannier at quantum-espresso.org >> http://www.democritos.it/mailman/listinfo/wannier > > From a.mostofi at imperial.ac.uk Sat Apr 28 10:26:21 2012 From: a.mostofi at imperial.ac.uk (Arash Mostofi) Date: Sat, 28 Apr 2012 09:26:21 +0100 Subject: [Wannier] how to get the van der waals energy In-Reply-To: <364579.30508.qm@web15202.mail.cnb.yahoo.com> References: <364579.30508.qm@web15202.mail.cnb.yahoo.com> Message-ID: <4F9BA9AD.7090609@imperial.ac.uk> Dear Wei Liang, The forthcoming release of Wannier90 will have functionality to calculate vdW energies using the method of Silvestrelli [PRL 100, 053002 (2008)], and implemented in the code by Andrinopoulos [J. Chem. Phys. 135, 154105 (2011) http://link.aip.org/link/doi/10.1063/1.3647912]. 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 25/03/2011 14:01, ? ? wrote: > Dear all: > > I am a beginner in using the Wannier90 code, I have done the following > steps: > > 1 Run scf/nscf calculations with pw.x > > 2 Run wannier90.x generates seedname.nnkp > > 3 Run pw2wannier90.x generates seedname.mmn, seedname.amn, seedname.eig > > How could I get the van der waals energy using the formula EvdW > (equation 4 of PRL 100, 053002, 2008)? > > Thanks for your help. > > > Wei Liang > PH.D Candidate in Electrochemistry > College of Chemistry and Molecular Science > Wuhan University, 430072, Hubei Province, China > Email:hubuliangwei at yahoo.com.cn > From whw1985 at mail.ustc.edu.cn Sun Apr 29 18:55:20 2012 From: whw1985 at mail.ustc.edu.cn (Hongwei Wang) Date: Mon, 30 Apr 2012 00:55:20 +0800 (CST) Subject: [Wannier] problem for hexagonal cell Message-ID: <3935051.378751335718520641.JavaMail.coremail@mailweb> Dear Wannier90 users and developers? I get an error from wannier90 that I don't know how to fix. I am attempting to do a calculation for hexagonal cell. Lattice Vectors (Ang) a_1 5.151418 -2.974197 0.000000 a_2 0.000000 5.948357 0.000000 a_3 0.000000 0.000000 11.694322 Unit Cell Volume: 358.34296 (Ang^3) Reciprocal-Space Vectors (Ang^-1) b_1 1.219700 0.000000 0.000000 b_2 0.609854 1.056289 0.000000 b_3 0.000000 0.000000 0.537285 I got an error message after executing the command wannier 90 -pp seedname. B1 condition is not satisfied: Adding another shell Exiting....... kmesh_get_bvector: Not enough bvectors found +----------------------------------------------------------------------------+ | Distance to Nearest-Neighbour Shells | | ------------------------------------ | | Shell Distance (Ang^-1) Multiplicity | | ----- ----------------- ------------ | | 1 0.134321 2 | | 2 0.152463 6 | | 3 0.203192 12 | | 4 0.264073 6 | | 5 0.268643 2 | . . . +----------------------------------------------------------------------------+ I set the parameter kmesh_tol = 0.018143 and executed the command "wannier 90 -pp seedname" again, however, I got another erro message: Exiting....... kmesh_get_bvector: Not enough bvectors found +----------------------------------------------------------------------------+ | Distance to Nearest-Neighbour Shells | | ------------------------------------ | | Shell Distance (Ang^-1) Multiplicity | | ----- ----------------- ------------ | | 1 0.134321 8 | | 2 0.203192 12 | | 3 0.268643 8 | | 4 0.308891 30 | | 5 0.333199 12 | . . . +----------------------------------------------------------------------------+ The smallest shell (a star of 6 vectors) is good for cubic crystal. Two shells (star of 4 vecors and star of 2 vector) will be a enough to describe a gradient in tetragon cell. To satisfy B1 in a simple orthorhombic cell( a/=b/=c angles=90), it need 3 kpoint shells, each with 2 kpoints (6 total). It has too many vecors in the second shell to find enough bvectors for hexagonal cell, but if I don't consider the second shell,the B1 condition will not be satisfied. I wonder if someone can give me some suggestions to fix this problem. Thanks for any help. Best regards Hongwei Wang From jonathan.yates at materials.ox.ac.uk Sun Apr 29 20:48:35 2012 From: jonathan.yates at materials.ox.ac.uk (Jonathan Yates) Date: Sun, 29 Apr 2012 18:48:35 +0000 Subject: [Wannier] problem for hexagonal cell In-Reply-To: <3935051.378751335718520641.JavaMail.coremail@mailweb> References: <3935051.378751335718520641.JavaMail.coremail@mailweb> Message-ID: <1F13DE4E-3B5C-4B10-91EB-ADE01846A628@materials.ox.ac.uk> Hongwei, For your system the W90 should choose the 1st and 3rd shells in order to satisfy the finite difference (B1) formula. I think the code is complaining because your lattice vectors are not quite hexagonal. If I use a cell with 5.1514283 -2.9741785 0.000000 0.0000000 5.9483570 0.000000 0.0000000 0.0000000 11.694322 in the win file - that it works for me. Most problems with finding the k-point shells are caused by inaccurate lattice parameters or kpoints in the win file. If you intended for your cell to be not quite hexagonal we would need to think harder. Jonathan On 29 Apr 2012, at 17:55, Hongwei Wang wrote: > Dear Wannier90 users and developers? > > I get an error from wannier90 that I don't know how to fix. I am attempting to do a calculation for hexagonal > cell. > > Lattice Vectors (Ang) > a_1 5.151418 -2.974197 0.000000 > a_2 0.000000 5.948357 0.000000 > a_3 0.000000 0.000000 11.694322 > > -- Department of Materials, University of Oxford, Parks Road, Oxford, OX1 3PH, UK tel: +44 (0)1865 612797 http://users.ox.ac.uk/~oums0549/