[Wannier] question about the list of wannier functions in _hr.dat file

Gianluca Giovannetti gianluca.giovannetti at gmail.com
Thu Mar 11 16:28:17 CET 2010


Dear All,

this forum is very usefull. :-)

i`m working with Wannier90 and i have some questions.
in my runs i print the  _hr.dat file.

i`m calculating the Hlda(n,m,R) for 10 states around Fermi level for FeAs
systems.
In the unit cell i have two Fe sites.

in my input file i have:

begin projections
Fe:dz2;dxz;dyz;dx2-y2;dxy
end projections

By the line command:

grep "0    0    0" FeSe_hr.dat

i get:

    0    0    0    1    1    8.516174    0.000000
    0    0    0    2    1    0.000001    0.000000
    0    0    0    3    1    0.000000    0.000000
    0    0    0    4    1    0.000002    0.000000
    0    0    0    5    1    0.000000    0.000000
    0    0    0    6    1    0.075578    0.000000
    0    0    0    7    1    0.102644    0.000000
    0    0    0    8    1    0.102644    0.000000
    0    0    0    9    1   -0.000001    0.000000
    0    0    0   10    1   -0.357947    0.000000
    0    0    0    1    2    0.000001    0.000000
    0    0    0    2    2    8.941824    0.000000
    0    0    0    3    2    0.000000    0.000000
    0    0    0    4    2    0.000000    0.000000
    0    0    0    5    2    0.000000    0.000000
    0    0    0    6    2    0.102644    0.000000
    0    0    0    7    2   -0.259530    0.000000
    0    0    0    8    2   -0.144764    0.000000
    0    0    0    9    2    0.249764    0.000000
    0    0    0   10    2    0.342486    0.000000
    0    0    0    1    3    0.000000    0.000000
    0    0    0    2    3    0.000000    0.000000
    0    0    0    3    3    8.941823    0.000000
    0    0    0    4    3    0.000000    0.000000
    0    0    0    5    3    0.000000    0.000000
    0    0    0    6    3    0.102644    0.000000
    0    0    0    7    3   -0.144766    0.000000
    0    0    0    8    3   -0.259530    0.000000
    0    0    0    9    3   -0.249764    0.000000
    0    0    0   10    3    0.342488    0.000000
    0    0    0    1    4    0.000002    0.000000
    0    0    0    2    4    0.000000    0.000000
    0    0    0    3    4    0.000000    0.000000
    0    0    0    4    4    9.039320    0.000000
    0    0    0    5    4    0.000000    0.000000
    0    0    0    6    4    0.000001    0.000000
    0    0    0    7    4    0.249764    0.000000
    0    0    0    8    4   -0.249764    0.000000
    0    0    0    9    4   -0.201579    0.000000
    0    0    0   10    4    0.000001    0.000000
    0    0    0    1    5    0.000000    0.000000
    0    0    0    2    5    0.000000    0.000000
    0    0    0    3    5    0.000000    0.000000
    0    0    0    4    5    0.000000    0.000000
    0    0    0    5    5    8.381603    0.000000
    0    0    0    6    5   -0.357947    0.000000
    0    0    0    7    5    0.342488    0.000000
    0    0    0    8    5    0.342486    0.000000
    0    0    0    9    5   -0.000001    0.000000
    0    0    0   10    5   -0.437603    0.000000
    0    0    0    1    6    0.075578    0.000000
    0    0    0    2    6    0.102644    0.000000
    0    0    0    3    6    0.102644    0.000000
    0    0    0    4    6    0.000001    0.000000
    0    0    0    5    6   -0.357947    0.000000
    0    0    0    6    6    8.516174    0.000000
    0    0    0    7    6    0.000000    0.000000
    0    0    0    8    6    0.000001    0.000000
    0    0    0    9    6   -0.000002    0.000000
    0    0    0   10    6    0.000000    0.000000
    0    0    0    1    7    0.102644    0.000000
    0    0    0    2    7   -0.259530    0.000000
    0    0    0    3    7   -0.144766    0.000000
    0    0    0    4    7    0.249764    0.000000
    0    0    0    5    7    0.342488    0.000000
    0    0    0    6    7    0.000000    0.000000
    0    0    0    7    7    8.941823    0.000000
    0    0    0    8    7    0.000000    0.000000
    0    0    0    9    7    0.000000    0.000000
    0    0    0   10    7    0.000000    0.000000
    0    0    0    1    8    0.102644    0.000000
    0    0    0    2    8   -0.144764    0.000000
    0    0    0    3    8   -0.259530    0.000000
    0    0    0    4    8   -0.249764    0.000000
    0    0    0    5    8    0.342486    0.000000
    0    0    0    6    8    0.000001    0.000000
    0    0    0    7    8    0.000000    0.000000
    0    0    0    8    8    8.941824    0.000000
    0    0    0    9    8    0.000000    0.000000
    0    0    0   10    8    0.000000    0.000000
    0    0    0    1    9   -0.000001    0.000000
    0    0    0    2    9    0.249764    0.000000
    0    0    0    3    9   -0.249764    0.000000
    0    0    0    4    9   -0.201579    0.000000
    0    0    0    5    9   -0.000001    0.000000
    0    0    0    6    9   -0.000002    0.000000
    0    0    0    7    9    0.000000    0.000000
    0    0    0    8    9    0.000000    0.000000
    0    0    0    9    9    9.039320    0.000000
    0    0    0   10    9    0.000000    0.000000
    0    0    0    1   10   -0.357947    0.000000
    0    0    0    2   10    0.342486    0.000000
    0    0    0    3   10    0.342488    0.000000
    0    0    0    4   10    0.000001    0.000000
    0    0    0    5   10   -0.437603    0.000000
    0    0    0    6   10    0.000000    0.000000
    0    0    0    7   10    0.000000    0.000000
    0    0    0    8   10    0.000000    0.000000
    0    0    0    9   10    0.000000    0.000000
    0    0    0   10   10    8.381603    0.000000

the numbers referring to 1 1 ,2 2 , 3 3 , 4 4 , 5 5 and so on are
eigenvalues of the 10 d states.
Is 1 referring to dz2, 2 referring to dxz, 3 referring to dyz, 4 referring
to dx2-y2, 5 referring to dxy?

Is like this as i put in file.win;

begin projections
Fe:dz2;dxz;dyz;dx2-y2;dxy
end projections                           ?

Is this order important?

What about if i use:

begin projections
Fe:dz2;dxz;dyz;dxy;dx2-y2
end projections                           ?

Should i read the file _hr.dat consistently?


thank you.

cheers,

Gianluca
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