[Wannier] plot wf of GaAs

[nafise rezaei]

Dear Nicola,
i'm sorry,i donot know mail body is limited.
for GaAs,
first i run scf and nscf  [ 1)espresso-3.2.3/bin/pw.x <gaas.scf  ]
[2)espresso-3.2.3/bin/pw.x <gaas.nscf]
INPUT files for these are:
FOR SCF:
 &control
    prefix='GaAs',
    pseudo_dir = '/home/rezaei/espresso-3.2.3/pseudo/',
    outdir='/scratch/rezaei/tmp/GaAs/'
 /
 &system
    ibrav=  2, celldm(1) =10.734, nat=  2, ntyp= 2,
    ecutwfc = 50.0,

/
 &electrons
  conv_thr =  1.0d-12
 /
ATOMIC_SPECIES
 Ga  69.72    Ga.pz-bhs.UPF
 As  74.922   As.gon.UPF
ATOMIC_POSITIONS
 Ga 0.00 0.00 0.00
 As 0.25 0.25 0.25
K_POINTS {automatic}
 10 10 10  1 1 1


FOR NSCF
&control
    calculation='nscf'
    prefix='GaAs',
    pseudo_dir = '/home/rezaei/espresso-3.2.3/pseudo/',
    outdir='/scratch/rezaei/tmp/GaAs/'
  /
 &system
    ibrav=  2, celldm(1) =10.734, nat=  2, ntyp= 2,
    ecutwfc = 50.0,
/
 &electrons
  conv_thr = 1.0d-12
 /
ATOMIC_SPECIES
Ga  69.72    Ga.pz-bhs.UPF
As  74.922  As.gon.UPF

ATOMIC_POSITIONS
Ga 0.00 0.00 0.00
As 0.25 0.25 0.25
K_POINTS {crystal}
0.00000000  0.00000000  0.00000000  1.562500e-02
  0.00000000  0.00000000  0.25000000  1.562500e-02
  0.00000000  0.00000000  0.50000000  1.562500e-02
  0.00000000  0.00000000  0.75000000  1.562500e-02
  0.00000000  0.25000000  0.00000000  1.562500e-02
  0.00000000  0.25000000  0.25000000  1.562500e-02
 ............
 .......... regular k-point grid is 4*4*4



2) i run [wannier90-1.1/wannier90.x -pp gaas]
  my INPUT file (gaas.win) for wannier is
num_wann    =  4
num_iter    = 500
length_unit      =  bohr
! SYSTEM
begin unit_cell_cart
bohr
-5.367  0.000  5.367
 0.000  5.367  5.367
-5.367  5.367  0.000
end unit_cell_cart

begin atoms_frac
Ga 0.00   0.00   0.00
As 0.25  0.25  0.25
end atoms_frac

begin projections
As:sp3
end projections
! wannier_plot = true
! restart = plot
! bands_plot = true
! begin kpoint_path
! L 0.50000  0.50000 0.5000 G 0.00000  0.00000 0.0000
! G 0.00000  0.00000 0.0000 X 0.50000  0.00000 0.5000
! X 0.50000 -0.50000 0.0000 K 0.37500 -0.37500 0.0000
! K 0.37500 -0.37500 0.0000 G 0.00000  0.00000 0.0000
! end kpoint_path

! KPOINTS
mp_grid : 4 4 4

begin kpoints
  0.00000000  0.00000000  0.00000000
  0.00000000  0.00000000  0.25000000
  0.00000000  0.00000000  0.50000000
  0.00000000  0.00000000  0.75000000
.......
..........
3) i run pw2wan  [espresso-3.2.3/bin/pw2wannier90.x <gaas.pw2wan ]
gaas.pw2wan is
&inputpp
  outdir     =  '/scratch/rezaei/tmp/GaAs/'
  prefix     =  'GaAs'
  seedname   =  'gaas'
  write_amn  =  .true.
  write_mmn  =  .true.
  write_unk  =  .true.
/
4)then i run [wannier90-1.1/wannier90.x  gaas]
5) then  i add wannier_plot = TRUE
6) generat four file *.xsf
   i plot them .  [xcrysden --xscf gaas_ooo1.xsf]
shape of wannier function for  gaas_ooo1.xsf (isovalue=0.095 ) i have
attached.
why it isnot similar to your shape of wannier function??
 i also had 4,5,6 steps for wannier90-1.1/example/example but shape isnot to
your shape of hompage?
these shape  also attached.(isovalue is 0.5)
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20080304/77ca8ccb/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: gaas_00001.png
Type: image/png
Size: 38317 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20080304/77ca8ccb/attachment.png>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: example1.png
Type: image/png
Size: 32347 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20080304/77ca8ccb/attachment-0001.png>