From boulfelfel_salaheddine at yahoo.fr Thu Apr 2 13:24:27 2009 From: boulfelfel_salaheddine at yahoo.fr (boulfelfel salah eddine) Date: Thu, 2 Apr 2009 11:24:27 +0000 (GMT) Subject: [Wannier] wannier functions energies and hopping integrals Message-ID: <451412.89083.qm@web27901.mail.ukl.yahoo.com> Hello everybody, I've a simple question. Does anybody knows how to calculate (or extract) MLWFs energies (at a given k point) and the corresponding hopping integrals using the wannier90 code. I've been through the manual but I could not figure it ? Your help is very appreciated and acknowledged in advance. Cheers. salah -------------- next part -------------- An HTML attachment was scrubbed... URL: From poilvert at mit.edu Thu Apr 2 14:30:20 2009 From: poilvert at mit.edu (nicolas poilvert) Date: Thu, 2 Apr 2009 08:30:20 -0400 Subject: [Wannier] wannier functions energies and hopping integrals In-Reply-To: <451412.89083.qm@web27901.mail.ukl.yahoo.com> References: <451412.89083.qm@web27901.mail.ukl.yahoo.com> Message-ID: <66bc743b0904020530w49062a67u49003a2e4dffbef2@mail.gmail.com> Dear Wannier user, If by MLWF energies you mean the *on-site energies :* where |wn> is a MLWF and H the total Hamiltonian, and by hopping integrals you mean the following matrix elements : , where |wn> and |wm> are 2 MLWFs then what you're looking for is the Hamiltonian matrix expressed in the MLWF basis. There is an option in the Wannier input file (the *.win file) that you can use, called "*hr_plot = .true.*". This option will ask the Wannier90 code to print the Hamiltonian matrix in the MLWF basis to a file called "*seedname_hr.dat*". You can look at this in the Wannier90 user guide part *2.9.18.* You have to know what is the format of this file, so you should look at part *7.18 *of the user guide. Good luck! Nicolas Poilvert 2009/4/2 boulfelfel salah eddine > Hello everybody, > > I've a simple question. Does anybody knows how to calculate (or extract) > MLWFs energies (at a given k point) and the corresponding hopping integrals > using the wannier90 code. > I've been through the manual but I could not figure it ? > > Your help is very appreciated and acknowledged in advance. > > Cheers. > > > salah > > > > _______________________________________________ > Wannier mailing list > Wannier at quantum-espresso.org > http://www.democritos.it/mailman/listinfo/wannier > > -- POILVERT Nicolas PhD candidate, Dpt of Materials Science and Engineering Massachusetts Institute of Technology 77, Massachusetts avenue Cambridge, MA 02139 USA work: (617) 452-4212 nicolas.poilvert at gmail.com -------------- next part -------------- An HTML attachment was scrubbed... URL: From yarrgk at gmail.com Thu Apr 23 08:39:40 2009 From: yarrgk at gmail.com (Keith Ray) Date: Wed, 22 Apr 2009 23:39:40 -0700 Subject: [Wannier] problem at compiling Message-ID: <8278bd1d0904222339g76f01c83kf466e1f640ee8228@mail.gmail.com> I tried to make wannier90 with g95. I first made netlib's LAPACK and then ATLAS using g95 and they seem to work. However, when using the make.sys.g95 file I tried to make wannier and got the following. [root at krdell wannier]# make wannier (cd src ; make prog) make[1]: Entering directory `/home/Keith/pwscfwannier/interpolation- package/wannier/src' g95 wannier_prog.F90 -O2 parameters.o io.o utility.o overlap.o kmesh.o disentangle.o wannierise.o plot.o comms.o -L/home/Keith/atlas/lib - llapack -lf77blas -lcblas -latlas -o ../wannier90.x /home/Keith/atlas/lib/liblapack.a(dgesvd.o): In function `dgesvd_': dgesvd.f:(.text+0x35d): undefined reference to `s_cat' dgesvd.f:(.text+0x6e0): undefined reference to `s_cat' /home/Keith/atlas/lib/liblapack.a(dormbr.o): In function `dormbr_': dormbr.f:(.text+0x2b0): undefined reference to `s_cat' dormbr.f:(.text+0x554): undefined reference to `s_cat' /home/Keith/atlas/lib/liblapack.a(dormlq.o): In function `dormlq_': dormlq.f:(.text+0x202): undefined reference to `s_cat' /home/Keith/atlas/lib/liblapack.a(dormlq.o):dormlq.f:(.text+0x64c): more undefined references to `s_cat' follow /home/Keith/atlas/lib/liblapack.a(zlahqr.o): In function `zlahqr_': zlahqr.f:(.text+0x41c): undefined reference to `z_abs' zlahqr.f:(.text+0x49a): undefined reference to `z_abs' zlahqr.f:(.text+0x1574): undefined reference to `z_abs' zlahqr.f:(.text+0x1c39): undefined reference to `z_sqrt' zlahqr.f:(.text+0x1c6f): undefined reference to `z_sqrt' zlahqr.f:(.text+0x1e4e): undefined reference to `z_sqrt' zlahqr.f:(.text+0x2015): undefined reference to `z_abs' /home/Keith/atlas/lib/liblapack.a(zlange.o): In function `zlange_': zlange.f:(.text+0x95): undefined reference to `z_abs' zlange.f:(.text+0xd1): undefined reference to `z_abs' zlange.f:(.text+0xf4): undefined reference to `z_abs' zlange.f:(.text+0x135): undefined reference to `z_abs' /home/Keith/atlas/lib/liblapack.a(zlange.o):zlange.f:(.text+0x153): more undefined references to `z_abs' follow /home/Keith/atlas/lib/liblapack.a(zlaqr0.o): In function `zlaqr0_': zlaqr0.f:(.text+0x160d): undefined reference to `z_sqrt' /home/Keith/atlas/lib/liblapack.a(zlaqr4.o): In function `zlaqr4_': zlaqr4.f:(.text+0x15ec): undefined reference to `z_sqrt' /home/Keith/atlas/lib/liblapack.a(zunmbr.o): In function `zunmbr_': zunmbr.f:(.text+0x2d3): undefined reference to `s_cat' zunmbr.f:(.text+0x58e): undefined reference to `s_cat' /home/Keith/atlas/lib/liblapack.a(zunmlq.o): In function `zunmlq_': zunmlq.f:(.text+0x202): undefined reference to `s_cat' zunmlq.f:(.text+0x666): undefined reference to `s_cat' /home/Keith/atlas/lib/liblapack.a(zunmqr.o): In function `zunmqr_': zunmqr.f:(.text+0x20a): undefined reference to `s_cat' /home/Keith/atlas/lib/liblapack.a(zunmqr.o):zunmqr.f:(.text+0x657): more undefined references to `s_cat' follow /home/Keith/atlas/lib/liblapack.a(dlamch.o): In function `dlamc2_': dlamch.f:(.text+0xf06): undefined reference to `s_wsfe' dlamch.f:(.text+0xf1d): undefined reference to `do_fio' dlamch.f:(.text+0xf25): undefined reference to `e_wsfe' /home/Keith/atlas/lib/liblapack.a(zgebal.o): In function `zgebal_': zgebal.f:(.text+0x915): undefined reference to `z_abs' zgebal.f:(.text+0x973): undefined reference to `z_abs' /home/Keith/atlas/lib/liblapack.a(zlacn2.o): In function `zlacn2_': zlacn2.f:(.text+0x240): undefined reference to `z_abs' zlacn2.f:(.text+0x29b): undefined reference to `z_abs' zlacn2.f:(.text+0x2d2): undefined reference to `z_abs' /home/Keith/atlas/lib/liblapack.a(zlacn2.o):zlacn2.f:(.text+0x30f): more undefined references to `z_abs' follow make[1]: *** [prog] Error 1 make[1]: Leaving directory `/home/Keith/pwscfwannier/interpolation- package/wannier/src' make: *** [wannier] Error 2 Does anyone know what is going on? From searching I'm guessing that these functions are in a library that's not "linked." However I'm not sure what to do. Thank you very much, I'm new to Linux and appreciate all the help I can get. -------------- next part -------------- An HTML attachment was scrubbed... URL: From yarrgk at gmail.com Thu Apr 23 22:08:16 2009 From: yarrgk at gmail.com (Keith Ray) Date: Thu, 23 Apr 2009 13:08:16 -0700 Subject: [Wannier] wannier problem at compiling (solved) Message-ID: <8278bd1d0904231308s69537e3dh659da41b716a63@mail.gmail.com> I couldn't figure it out for a while, e-mailed the mailing list, then finally figured it out a half hour later. The problem (I think) was that ATLAS suggests installing LAPACK first, then installing ATLAS. However, LAPACK needs a BLAS at installation. Since I didn't have the ATLAS BLAS (not installed yet) I provided another BLAS for the LAPACK initial installation. Perhaps this was bad simply because it wasn't the BLAS I wanted to use later, or because this BLAS was compiled not using g95, I'm not sure. However, this seems like a pretty convoluted way to do it in retrospect. What I did instead, which seems to work (and make more sense), is install ATLAS first, use that BLAS library for the LAPACK installation, then add the extra LAPACK routines to ATLAS's. Then wannier compiled! (everything using g95) -Keith -------------- next part -------------- An HTML attachment was scrubbed... URL: