Hello Fleur team,
I am working on bulk material and want to calculate the symmetry of bands in my calculation. After a successful SCF convergence, I did band calculations with DOS and band flag=T . I keep ndir =-1, though I am able to get band structure and DOS.1 and DOS.2 files. Now to calculate the symmetry of bands, i need to have dosinp file. I did not find enough instructions for this case. I am output for the band, I cannot find fort.444 file. Which file can help me to look into the symmetry of k points or dosinp?

Note: i am using fleurv26e


Bushra

Sorry for the confusion, to get the dosinp (and fort.444 etc files) you have to set dos=T and band=F (keep ndir= 1). When band=T it overrides the ndir flag.

Thank you so much for your help. I try using ndir = 1 and ndir >0. in both cases I am getting dosinp. but they are entirely different for the same calculation. Any idea how dosinp file gives information about symmetry and how bnd1.dat and bnd2.dat files can be read. What is meant by the columns in these files?

I never used band3xmgr, usually I take the information directly from dosinp. It should look like that (for ndir=1):

0.377277849596E+00 0.000000000000E+00 0.000000000000E+00 20 0.196078431373E-01
0.07324 1 0 0.00000
0.43875 0.08257 0.02693 0.00002
0.21743 4 0 0.00000
...
where the first line gives the k-vector, number of bands and weight,
the line below gives the eigenvalue, then an integer number describing the symmetry, 0, and the weight in the vacuum,
and the next line s, p, d, f -like charge in the muffin tin (one line per atom type).

The integer describing the symmetry (here 1 and 4 for the first two bands) indicate the irreducible representation as listed in the fort.444 file.

Thanks once again for this help. I have a fort.444 file.
say
Character table for k: 0.4583 0.3750 0.2083
Group is C1
1 Gam1 1.000
Character table for k: 0.2917 0.3750 0.1250
Group is C1
1 Gam1 1.000
Character table for k: 0.4583 0.3750 0.0417
Group is C1
1 Gam1 1.000
Character table for k: 0.2083 0.2083 0.1250
Group is C1
1 Gam1 1.000
0.4583 0.4583 0.4583
Group is C3
1 Gam1 1.000 Character table for k: 0.1250 0.1250 0.1250
Group is C3
1 Gam1 1.000 0.000 1.000 0.000 1.000 0.000
2 Gam2 1.000 0.000Character table for k: 0.3750 0.2917 0.2083
Group is C1
1 Gam1 1.000


so this file is telling me only two points at Gamma, one is gamma1 and the other one is gamma2?
In this file no point symmetry is present but 3C3 and C1? Am i right to read this file?

what does "characteristic table for k" represent to?


I am very thankful once again for your help.

From what I see you have 7 k-points, five of them belong to C1, two have point group symmetry C3.
In C1 (for general k-points) there is only one irreducible representation (irrep) and the character table is just 1.00;
In C3 (e.g. for k=(1/8, 1/8, 1/8)) there are three irreps that should appear. Maybe the output is broken due to
some parallelization issue, I'd try with a single core only. Then, also Gam3 should be visible.

Thank you @gbihl for such a nice explanation.

I can see from this fort.444 file that my k point list is not along with high symmetry k points. This set of k points was generated by the input file automatically. How can I specify my k point list kpts along the high symmetry list like 0 0 0, 0.5 0 0 .. etc

You can
"... tell FLEUR to create a new k-point set and calculate the eigenvalues. Therefore you either need to remove all k-point dependent files"
see: https://www.flapw.de/Fleur-v26/v26/bandstructure/

To specify a k-path of your choice use the band_inp file:
https://www.flapw.de/Fleur-v26/v26/files/#band_inp