[Wannier] question about the list of wannier functions in _hr.dat file
Young-Su Lee
lee0su at kist.re.kr
Fri Mar 12 02:50:07 CET 2010
Dear Gianluca,
The indices in the _hr.dat file refer to the final MLWFs as they are ordered
in seedname.wout not to the initial projection orbitals.
It's very likely that the order is the same if it's an isolated atom, but in
crystal due to broken symmetry the axis of your dz2-like orbital may not be
the z-axis in the Cartesian coordinate and the order of the final MLWFs is
not necessarily the same as that of the initial projection orbitals.
So the initial sequence of the projection orbitals doesn't really matter and
one needs to plot MLWFs to check how they look like.
Young-Su
From: wannier-bounces at quantum-espresso.org
[mailto:wannier-bounces at quantum-espresso.org] On Behalf Of Gianluca
Giovannetti
Sent: Friday, March 12, 2010 12:28 AM
To: wannier at quantum-espresso.org
Subject: [Wannier] question about the list of wannier functions in _hr.dat
file
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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