[Wannier] wannier center

sd.wang000 sd.wang000 at 163.com
Mon Apr 5 16:56:04 CEST 2010


Dear all:
I use the midpoint.x code to get wannier centers, the output file is;
 ======================================================================
              =                                            =
              =     *** WanT *** Wannier Transport Code    =
              =        (www.wannier-transport.org)         =
              =      Ultra Soft Pseudopotential Implem.    =
              =                                            =
  ======================================================================

  Program <midpoint>  v. 2.1.0  starts ...
  Date  5Apr2010 at 20:49:32 
     Serial run.
          BUILT :    Thu Apr  1 20:30:37 2010
           HOST :    x86_64-unknown-linux-gnu
           ARCH :    amd64
             CC :    icc
            CPP :    cpp
            F90 :    mpif90
            F77 :    ifort
         DFLAGS :    -D__INTEL -D__FFTW -D__USE_INTERNAL_FFTW -D__MPI -D__PARA
      BLAS LIBS :    -L/usr/local/intel/cmkl/8.0/lib/em64t -lmkl_em64t -lguide -lpthread
    LAPACK LIBS :    -lmkl_lapack
       FFT LIBS :    
      MASS LIBS :    

  DFT-data fmt automaticaly detected: qexml
  DFT-data read from file: 33.save/data-file.xml

  ======================================================================
  =  DFT data                                                          =
  ======================================================================
 <LATTICE>
  Alat  =      38.8071800 (Bohr)
  Alat  =      20.5358671 (Ang )
  Omega =   68086.6835331 (Bohr^3)
  Omega =   10089.3934911 (Ang^3 )
  Crystal axes:
                in units of Bohr                 in Alat units
    a(1) = ( 38.8072  0.0000  0.0000 )     (   1.0000  0.0000  0.0000 )
    a(2) = (  0.0000 45.2104  0.0000 )     (   0.0000  1.1650  0.0000 )
    a(3) = (  0.0000  0.0000 38.8072 )     (   0.0000  0.0000  1.0000 )
  Crystal axes: (Ang)
    a(1) = ( 20.5359  0.0000  0.0000 )
    a(2) = (  0.0000 23.9243  0.0000 )
    a(3) = (  0.0000  0.0000 20.5359 )
   Reciprocal lattice vectors:
                in units of Bohr^-1              in 2Pi/Alat units
    b(1) = (  0.1619  0.0000  0.0000 )     (   1.0000  0.0000  0.0000 )
    b(2) = (  0.0000  0.1390  0.0000 )     (   0.0000  0.8584  0.0000 )
    b(3) = (  0.0000  0.0000  0.1619 )     (   0.0000  0.0000  1.0000 )
 </LATTICE>
 <IONS>
  Number of chemical species =  3
  Atomic positions: (cart. coord. in Bohr)
     Au   tau(   1 ) = (   0.0000000   3.9568111   3.9567801 )
     Au   tau(   2 ) = (   3.9567801   3.9568111   0.0000000 )
     Au   tau(   3 ) = (   7.9135601   3.9568111   3.9567801 )
     Au   tau(   4 ) = (   3.9567801   7.9131701   3.9567801 )
     Au   tau(   5 ) = (   0.0000000   0.0000000   7.9135601 )
     Au   tau(   6 ) = (   0.0000000   3.9568111  11.8699521 )
     Au   tau(   7 ) = (   3.9567801   0.0000000  11.8699521 )
     Au   tau(   8 ) = (   3.9567801   3.9568111   7.9135601 )
     Au   tau(   9 ) = (   7.9135601   0.0000000   7.9135601 )
     Au   tau(  10 ) = (   7.9135601   3.9568111  11.8699521 )
     Au   tau(  11 ) = (  11.8699521   3.9568111   7.9135601 )
     Au   tau(  12 ) = (   0.0000000   7.9131701   7.9135601 )
     Au   tau(  13 ) = (   3.9567801   7.9131701  11.8699521 )
     Au   tau(  14 ) = (   3.9567801  11.8699813   7.9135601 )
     Au   tau(  15 ) = (   0.0000000  37.1045984   3.9567801 )
     Au   tau(  16 ) = (   3.9567801  33.1482394   3.9567801 )
     Au   tau(  17 ) = (   3.9567801  37.1045984   0.0000000 )
     Au   tau(  18 ) = (   7.9135601  37.1045984   3.9567801 )
     Au   tau(  19 ) = (   3.9567801  29.1914283   7.9135601 )
     Au   tau(  20 ) = (   0.0000000  37.1045984  11.8699521 )
     Au   tau(  21 ) = (   3.9567801  33.1482394  11.8699521 )
     Au   tau(  22 ) = (   3.9567801  37.1045984   7.9131721 )
     Au   tau(  23 ) = (   7.9135601  33.1482394   7.9131721 )
     Au   tau(  24 ) = (   7.9135601  37.1045984  11.8699521 )
     Au   tau(  25 ) = (  11.8699521  37.1045984   7.9131721 )
     Au   tau(  26 ) = (   3.9567801  41.1201830   3.9567801 )
     Au   tau(  27 ) = (   0.0000000  41.1201830   7.9135601 )
     Au   tau(  28 ) = (   7.9135601  41.1201830   7.9135601 )
     N    tau(  29 ) = (   4.0576787  25.4041560   7.8988134 )
     N    tau(  30 ) = (   4.0576787  15.6558972   7.8988134 )
     C    tau(  31 ) = (   4.0576787  23.0758222   7.8988134 )
     C    tau(  32 ) = (   4.0576787  20.5300266   7.8988134 )
     C    tau(  33 ) = (   4.0576787  17.9842310   7.8988134 )
 </IONS>

  ======================================================================
  =  Computing mid points of bonds                                     =
  ======================================================================
        Output fmt :   crystal
    Bond len. toll :      0.1000
     Cutoff radius :      5.0000 [Ang]

  # Valid bond types:     5
  Minimum bond length [Ang]:
    Au -- Au   :  2.164430
    Au -- N    :  2.004146
    Au -- C    :  3.235970
    N  -- C    :  1.232101
    C  -- C    :  1.347176

  ======================================================================
  Atomic positions [crystal]:
   33
  Au       0.000000000    0.087520000    0.101960000
  Au       0.101960000    0.087520000    0.000000000
  Au       0.203920000    0.087520000    0.101960000
  Au       0.101960000    0.175030000    0.101960000
  Au       0.000000000    0.000000000    0.203920000
  Au       0.000000000    0.087520000    0.305870000
  Au       0.101960000    0.000000000    0.305870000
  Au       0.101960000    0.087520000    0.203920000
  Au       0.203920000    0.000000000    0.203920000
  Au       0.203920000    0.087520000    0.305870000
  Au       0.305870000    0.087520000    0.203920000
  Au       0.000000000    0.175030000    0.203920000
  Au       0.101960000    0.175030000    0.305870000
  Au       0.101960000    0.262550000    0.203920000
  Au       0.000000000    0.820710000    0.101960000
  Au       0.101960000    0.733200000    0.101960000
  Au       0.101960000    0.820710000    0.000000000
  Au       0.203920000    0.820710000    0.101960000
  Au       0.101960000    0.645680000    0.203920000
  Au       0.000000000    0.820710000    0.305870000
  Au       0.101960000    0.733200000    0.305870000
  Au       0.101960000    0.820710000    0.203910000
  Au       0.203920000    0.733200000    0.203910000
  Au       0.203920000    0.820710000    0.305870000
  Au       0.305870000    0.820710000    0.203910000
  Au       0.101960000    0.909530000    0.101960000
  Au       0.000000000    0.909530000    0.203920000
  Au       0.203920000    0.909530000    0.203920000
  N        0.104560000    0.561910000    0.203540000
  N        0.104560000    0.346290000    0.203540000
  C        0.104560000    0.510410000    0.203540000
  C        0.104560000    0.454100000    0.203540000
  C        0.104560000    0.397790000    0.203540000
  ======================================================================
  Bond mid points [crystal]:
   10
  H        0.104560000    0.425945000    0.203540000   C  -- C  
  H        0.104560000    0.482255000    0.203540000   C  -- C  
  H        0.104560000    0.372040000    0.203540000   N  -- C  
  H        0.104560000    0.536160000    0.203540000   N  -- C  
  H        0.103260000    0.578045000    0.203730000   Au -- C  
  H        0.103260000    0.603795000    0.203730000   Au -- N  
  H        0.103260000    0.330170000    0.203730000   Au -- C  
  H        0.103260000    0.304420000    0.203730000   Au -- N  
  H        0.203920000   -0.045235000    0.203920000   Au -- Au 
  H        0.000000000   -0.045235000    0.203920000   Au -- Au 

  ======================================================================
   <global routines>
             clock number :     3
                 midpoint :     0.00s CPU 
 
             want_dftread :     0.13s CPU
                want_init :  
 
How can I get my wannier centers? 
 
 
S.D.Wang
Southeast University in Najing ,China
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