<DIV>Dear all:</DIV>
<DIV>I use the midpoint.x code to get wannier centers, the output file is;</DIV>
<DIV> ======================================================================<BR> = =<BR> = *** WanT *** Wannier Transport Code =<BR> = (<A href="http://www.wannier-transport.org">www.wannier-transport.org</A>) =<BR> = Ultra Soft Pseudopotential Implem. =<BR> = =<BR> ======================================================================</DIV>
<DIV><BR> Program <midpoint> v. 2.1.0 starts ...<BR> Date 5Apr2010 at 20:49:32 </DIV>
<DIV> Serial run.</DIV>
<DIV> BUILT : Thu Apr 1 20:30:37 2010<BR> HOST : x86_64-unknown-linux-gnu<BR> ARCH : amd64<BR> CC : icc<BR> CPP : cpp<BR> F90 : mpif90<BR> F77 : ifort<BR> DFLAGS : -D__INTEL -D__FFTW -D__USE_INTERNAL_FFTW -D__MPI -D__PARA<BR> BLAS LIBS : -L/usr/local/intel/cmkl/8.0/lib/em64t -lmkl_em64t -lguide -lpthread<BR> LAPACK LIBS : -lmkl_lapack<BR> FFT LIBS : <BR> MASS LIBS : </DIV>
<DIV><BR> DFT-data fmt automaticaly detected: qexml<BR> DFT-data read from file: 33.save/data-file.xml</DIV>
<DIV><BR> ======================================================================<BR> = DFT data =<BR> ======================================================================</DIV>
<DIV> <LATTICE><BR> Alat = 38.8071800 (Bohr)<BR> Alat = 20.5358671 (Ang )<BR> Omega = 68086.6835331 (Bohr^3)<BR> Omega = 10089.3934911 (Ang^3 )</DIV>
<DIV> Crystal axes:<BR> in units of Bohr in Alat units<BR> a(1) = ( 38.8072 0.0000 0.0000 ) ( 1.0000 0.0000 0.0000 )<BR> a(2) = ( 0.0000 45.2104 0.0000 ) ( 0.0000 1.1650 0.0000 )<BR> a(3) = ( 0.0000 0.0000 38.8072 ) ( 0.0000 0.0000 1.0000 )<BR> Crystal axes: (Ang)<BR> a(1) = ( 20.5359 0.0000 0.0000 )<BR> a(2) = ( 0.0000 23.9243 0.0000 )<BR> a(3) = ( 0.0000 0.0000 20.5359 )</DIV>
<DIV> Reciprocal lattice vectors:<BR> in units of Bohr^-1 in 2Pi/Alat units<BR> b(1) = ( 0.1619 0.0000 0.0000 ) ( 1.0000 0.0000 0.0000 )<BR> b(2) = ( 0.0000 0.1390 0.0000 ) ( 0.0000 0.8584 0.0000 )<BR> b(3) = ( 0.0000 0.0000 0.1619 ) ( 0.0000 0.0000 1.0000 )<BR> </LATTICE></DIV>
<DIV> <IONS><BR> Number of chemical species = 3</DIV>
<DIV> Atomic positions: (cart. coord. in Bohr)<BR> Au tau( 1 ) = ( 0.0000000 3.9568111 3.9567801 )<BR> Au tau( 2 ) = ( 3.9567801 3.9568111 0.0000000 )<BR> Au tau( 3 ) = ( 7.9135601 3.9568111 3.9567801 )<BR> Au tau( 4 ) = ( 3.9567801 7.9131701 3.9567801 )<BR> Au tau( 5 ) = ( 0.0000000 0.0000000 7.9135601 )<BR> Au tau( 6 ) = ( 0.0000000 3.9568111 11.8699521 )<BR> Au tau( 7 ) = ( 3.9567801 0.0000000 11.8699521 )<BR> Au tau( 8 ) = ( 3.9567801 3.9568111 7.9135601 )<BR> Au tau( 9 ) = ( 7.9135601 0.0000000 7.9135601 )<BR> Au tau( 10 ) = ( 7.9135601 3.9568111 11.8699521 )<BR> Au tau( 11 ) = ( 11.8699521 3.9568111 7.9135601 )<BR> Au tau( 12 ) = ( 0.0000000 7.9131701 7.9135601 )<BR> Au tau( 13 ) = ( 3.9567801 7.9131701 11.8699521 )<BR> Au tau( 14 ) = ( 3.9567801 11.8699813 7.9135601 )<BR> Au tau( 15 ) = ( 0.0000000 37.1045984 3.9567801 )<BR> Au tau( 16 ) = ( 3.9567801 33.1482394 3.9567801 )<BR> Au tau( 17 ) = ( 3.9567801 37.1045984 0.0000000 )<BR> Au tau( 18 ) = ( 7.9135601 37.1045984 3.9567801 )<BR> Au tau( 19 ) = ( 3.9567801 29.1914283 7.9135601 )<BR> Au tau( 20 ) = ( 0.0000000 37.1045984 11.8699521 )<BR> Au tau( 21 ) = ( 3.9567801 33.1482394 11.8699521 )<BR> Au tau( 22 ) = ( 3.9567801 37.1045984 7.9131721 )<BR> Au tau( 23 ) = ( 7.9135601 33.1482394 7.9131721 )<BR> Au tau( 24 ) = ( 7.9135601 37.1045984 11.8699521 )<BR> Au tau( 25 ) = ( 11.8699521 37.1045984 7.9131721 )<BR> Au tau( 26 ) = ( 3.9567801 41.1201830 3.9567801 )<BR> Au tau( 27 ) = ( 0.0000000 41.1201830 7.9135601 )<BR> Au tau( 28 ) = ( 7.9135601 41.1201830 7.9135601 )<BR> N tau( 29 ) = ( 4.0576787 25.4041560 7.8988134 )<BR> N tau( 30 ) = ( 4.0576787 15.6558972 7.8988134 )<BR> C tau( 31 ) = ( 4.0576787 23.0758222 7.8988134 )<BR> C tau( 32 ) = ( 4.0576787 20.5300266 7.8988134 )<BR> C tau( 33 ) = ( 4.0576787 17.9842310 7.8988134 )<BR> </IONS></DIV>
<DIV><BR> ======================================================================<BR> = Computing mid points of bonds =<BR> ======================================================================</DIV>
<DIV> Output fmt : crystal<BR> Bond len. toll : 0.1000<BR> Cutoff radius : 5.0000 [Ang]</DIV>
<DIV><BR> # Valid bond types: 5<BR> Minimum bond length [Ang]:</DIV>
<DIV> Au -- Au : 2.164430<BR> Au -- N : 2.004146<BR> Au -- C : 3.235970<BR> N -- C : 1.232101<BR> C -- C : 1.347176</DIV>
<DIV><BR> ======================================================================<BR> Atomic positions [crystal]:</DIV>
<DIV> 33</DIV>
<DIV> Au 0.000000000 0.087520000 0.101960000<BR> Au 0.101960000 0.087520000 0.000000000<BR> Au 0.203920000 0.087520000 0.101960000<BR> Au 0.101960000 0.175030000 0.101960000<BR> Au 0.000000000 0.000000000 0.203920000<BR> Au 0.000000000 0.087520000 0.305870000<BR> Au 0.101960000 0.000000000 0.305870000<BR> Au 0.101960000 0.087520000 0.203920000<BR> Au 0.203920000 0.000000000 0.203920000<BR> Au 0.203920000 0.087520000 0.305870000<BR> Au 0.305870000 0.087520000 0.203920000<BR> Au 0.000000000 0.175030000 0.203920000<BR> Au 0.101960000 0.175030000 0.305870000<BR> Au 0.101960000 0.262550000 0.203920000<BR> Au 0.000000000 0.820710000 0.101960000<BR> Au 0.101960000 0.733200000 0.101960000<BR> Au 0.101960000 0.820710000 0.000000000<BR> Au 0.203920000 0.820710000 0.101960000<BR> Au 0.101960000 0.645680000 0.203920000<BR> Au 0.000000000 0.820710000 0.305870000<BR> Au 0.101960000 0.733200000 0.305870000<BR> Au 0.101960000 0.820710000 0.203910000<BR> Au 0.203920000 0.733200000 0.203910000<BR> Au 0.203920000 0.820710000 0.305870000<BR> Au 0.305870000 0.820710000 0.203910000<BR> Au 0.101960000 0.909530000 0.101960000<BR> Au 0.000000000 0.909530000 0.203920000<BR> Au 0.203920000 0.909530000 0.203920000<BR> N 0.104560000 0.561910000 0.203540000<BR> N 0.104560000 0.346290000 0.203540000<BR> C 0.104560000 0.510410000 0.203540000<BR> C 0.104560000 0.454100000 0.203540000<BR> C 0.104560000 0.397790000 0.203540000</DIV>
<DIV> ======================================================================<BR> Bond mid points [crystal]:</DIV>
<DIV> 10</DIV>
<DIV> H 0.104560000 0.425945000 0.203540000 C -- C <BR> H 0.104560000 0.482255000 0.203540000 C -- C <BR> H 0.104560000 0.372040000 0.203540000 N -- C <BR> H 0.104560000 0.536160000 0.203540000 N -- C <BR> H 0.103260000 0.578045000 0.203730000 Au -- C <BR> H 0.103260000 0.603795000 0.203730000 Au -- N <BR> H 0.103260000 0.330170000 0.203730000 Au -- C <BR> H 0.103260000 0.304420000 0.203730000 Au -- N <BR> H 0.203920000 -0.045235000 0.203920000 Au -- Au <BR> H 0.000000000 -0.045235000 0.203920000 Au -- Au </DIV>
<DIV><BR> ======================================================================</DIV>
<DIV> <global routines><BR> clock number : 3</DIV>
<DIV> midpoint : 0.00s CPU <BR> <BR> want_dftread : 0.13s CPU<BR> want_init : </DIV>
<DIV> </DIV>
<DIV>How can I get my wannier centers? </DIV>
<DIV> </DIV>
<DIV> </DIV>
<DIV>S.D.Wang</DIV>
<DIV>Southeast University in Najing ,China</DIV><br><br><span title="neteasefooter"/></span>