Dear All,<br><br>this forum is very usefull. :-)<br><br>i`m working with Wannier90 and i have some questions.<br>in my runs i print the _hr.dat file.<br><br>i`m calculating the Hlda(n,m,R) for 10 states around Fermi level for FeAs systems.<br>
In the unit cell i have two Fe sites.<br><br>in my input file i have:<br><br>begin projections<br>Fe:dz2;dxz;dyz;dx2-y2;dxy<br>end projections<br><br>By the line command:<br><br>grep "0 0 0" FeSe_hr.dat<br>
<br>i get:<br><br> 0 0 0 1 1 8.516174 0.000000<br> 0 0 0 2 1 0.000001 0.000000<br> 0 0 0 3 1 0.000000 0.000000<br> 0 0 0 4 1 0.000002 0.000000<br>
0 0 0 5 1 0.000000 0.000000<br> 0 0 0 6 1 0.075578 0.000000<br> 0 0 0 7 1 0.102644 0.000000<br> 0 0 0 8 1 0.102644 0.000000<br> 0 0 0 9 1 -0.000001 0.000000<br>
0 0 0 10 1 -0.357947 0.000000<br> 0 0 0 1 2 0.000001 0.000000<br> 0 0 0 2 2 8.941824 0.000000<br> 0 0 0 3 2 0.000000 0.000000<br> 0 0 0 4 2 0.000000 0.000000<br>
0 0 0 5 2 0.000000 0.000000<br> 0 0 0 6 2 0.102644 0.000000<br> 0 0 0 7 2 -0.259530 0.000000<br> 0 0 0 8 2 -0.144764 0.000000<br> 0 0 0 9 2 0.249764 0.000000<br>
0 0 0 10 2 0.342486 0.000000<br> 0 0 0 1 3 0.000000 0.000000<br> 0 0 0 2 3 0.000000 0.000000<br> 0 0 0 3 3 8.941823 0.000000<br> 0 0 0 4 3 0.000000 0.000000<br>
0 0 0 5 3 0.000000 0.000000<br> 0 0 0 6 3 0.102644 0.000000<br> 0 0 0 7 3 -0.144766 0.000000<br> 0 0 0 8 3 -0.259530 0.000000<br> 0 0 0 9 3 -0.249764 0.000000<br>
0 0 0 10 3 0.342488 0.000000<br> 0 0 0 1 4 0.000002 0.000000<br> 0 0 0 2 4 0.000000 0.000000<br> 0 0 0 3 4 0.000000 0.000000<br> 0 0 0 4 4 9.039320 0.000000<br>
0 0 0 5 4 0.000000 0.000000<br> 0 0 0 6 4 0.000001 0.000000<br> 0 0 0 7 4 0.249764 0.000000<br> 0 0 0 8 4 -0.249764 0.000000<br> 0 0 0 9 4 -0.201579 0.000000<br>
0 0 0 10 4 0.000001 0.000000<br> 0 0 0 1 5 0.000000 0.000000<br> 0 0 0 2 5 0.000000 0.000000<br> 0 0 0 3 5 0.000000 0.000000<br> 0 0 0 4 5 0.000000 0.000000<br>
0 0 0 5 5 8.381603 0.000000<br> 0 0 0 6 5 -0.357947 0.000000<br> 0 0 0 7 5 0.342488 0.000000<br> 0 0 0 8 5 0.342486 0.000000<br> 0 0 0 9 5 -0.000001 0.000000<br>
0 0 0 10 5 -0.437603 0.000000<br> 0 0 0 1 6 0.075578 0.000000<br> 0 0 0 2 6 0.102644 0.000000<br> 0 0 0 3 6 0.102644 0.000000<br> 0 0 0 4 6 0.000001 0.000000<br>
0 0 0 5 6 -0.357947 0.000000<br> 0 0 0 6 6 8.516174 0.000000<br> 0 0 0 7 6 0.000000 0.000000<br> 0 0 0 8 6 0.000001 0.000000<br> 0 0 0 9 6 -0.000002 0.000000<br>
0 0 0 10 6 0.000000 0.000000<br> 0 0 0 1 7 0.102644 0.000000<br> 0 0 0 2 7 -0.259530 0.000000<br> 0 0 0 3 7 -0.144766 0.000000<br> 0 0 0 4 7 0.249764 0.000000<br>
0 0 0 5 7 0.342488 0.000000<br> 0 0 0 6 7 0.000000 0.000000<br> 0 0 0 7 7 8.941823 0.000000<br> 0 0 0 8 7 0.000000 0.000000<br> 0 0 0 9 7 0.000000 0.000000<br>
0 0 0 10 7 0.000000 0.000000<br> 0 0 0 1 8 0.102644 0.000000<br> 0 0 0 2 8 -0.144764 0.000000<br> 0 0 0 3 8 -0.259530 0.000000<br> 0 0 0 4 8 -0.249764 0.000000<br>
0 0 0 5 8 0.342486 0.000000<br> 0 0 0 6 8 0.000001 0.000000<br> 0 0 0 7 8 0.000000 0.000000<br> 0 0 0 8 8 8.941824 0.000000<br> 0 0 0 9 8 0.000000 0.000000<br>
0 0 0 10 8 0.000000 0.000000<br> 0 0 0 1 9 -0.000001 0.000000<br> 0 0 0 2 9 0.249764 0.000000<br> 0 0 0 3 9 -0.249764 0.000000<br> 0 0 0 4 9 -0.201579 0.000000<br>
0 0 0 5 9 -0.000001 0.000000<br> 0 0 0 6 9 -0.000002 0.000000<br> 0 0 0 7 9 0.000000 0.000000<br> 0 0 0 8 9 0.000000 0.000000<br> 0 0 0 9 9 9.039320 0.000000<br>
0 0 0 10 9 0.000000 0.000000<br> 0 0 0 1 10 -0.357947 0.000000<br> 0 0 0 2 10 0.342486 0.000000<br> 0 0 0 3 10 0.342488 0.000000<br> 0 0 0 4 10 0.000001 0.000000<br>
0 0 0 5 10 -0.437603 0.000000<br> 0 0 0 6 10 0.000000 0.000000<br> 0 0 0 7 10 0.000000 0.000000<br> 0 0 0 8 10 0.000000 0.000000<br> 0 0 0 9 10 0.000000 0.000000<br>
0 0 0 10 10 8.381603 0.000000<br><br>the numbers referring to 1 1 ,2 2 , 3 3 , 4 4 , 5 5 and so on are eigenvalues of the 10 d states.<br>Is 1 referring to dz2, 2 referring to dxz, 3 referring to dyz, 4 referring to dx2-y2, 5 referring to dxy?<br>
<br>Is like this as i put in file.win;<br><br>begin projections<br>
Fe:dz2;dxz;dyz;dx2-y2;dxy<br>
end projections ?<br><br>Is this order important?<br><br>What about if i use:<br><br>begin projections<br>
Fe:dz2;dxz;dyz;dxy;dx2-y2<br>
end projections ?<br><br>Should i read the file _hr.dat consistently? <br><br><br>thank you.<br><br>cheers,<br><br>Gianluca<br><br><br>