[Wannier] wannier center
shudong wang
sd.wang000 at gmail.com
Tue Apr 6 06:51:07 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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