<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/" target="_blank">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>