[Wannier] plot wf of GaAs

[lan haiping]

Hi， Nafise,

I think you can increase wannier_plot_supercell to  3 .
it really does matter with isosurface's shape  of wannier function.

On Tue, Mar 4, 2008 at 12:26 PM, nafise rezaei <nafiserb at gmail.com> wrote:

> 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)
>
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>


-- 
Hai-Ping Lan
Department of Electronics ,
Peking University , Bejing, 100871
lanhaiping at gmail.com, hplan at pku.edu.cn
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