[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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