Yes, the coordinates given here are the same as in the usual k-point lists, relative coordinates in the rez. lattice. Unfortunately, it seems that the rez. lattice is no longer explicitly given in the output. The matrix of the Bravais lattice is given though and the rez. lattice is given by 2*pi*inverse(Bravais_Matrix).

Hope this helps,
Daniel

The reciprocal lattice is written out to the banddos.hdf file. In the user guide you can find instructions on how to print a band structure from that file. This implies usage of the reciprocal lattice vectors.

Dear Kirill,

The first part of my answer is about the reciprocal Bravais matrix. This is actually written out to the out file by the input generator. But it is overwritten once you perform a Fleur calculation. For example for Si inpgen out has a section that looks like

Bravais lattice vectors
                                               0.000000    5.130609    5.130609
                                               5.130609    0.000000    5.130609
                                               5.130609    5.130609    0.000000
reciprocal lattice vectors
                                              -0.612324    0.612324    0.612324
                                               0.612324   -0.612324    0.612324
                                               0.612324    0.612324   -0.612324
 
 

Be careful to interpret these matrices in the correct way. There may be a transposition present.

The second part is about the calculation of the cartesian coordinates of the k points:

We calculate the band band structure path in cartesian coordinates in the file dos/types_eigdos.F90 within the fleur source code folder. It is this loop:

      kx(1) = 0.0
      vkr_prev=matmul(kpts%bk(:,1),cell%bmat)
      DO k = 2, kpts%nkpt
        vkr=matmul(kpts%bk(:,k),cell%bmat)
        kx(k)=kx(k-1)+ sqrt(dot_product(vkr-vkr_prev,vkr-vkr_prev))
        vkr_prev=vkr
      ENDDO
 
 

kx is the x coordinate along the bandstructure plot. vkr is the cartesian coordinate of the respective k point stored in kpts%bk. cell%bmat is the reciprocal Bravais matrix though I am not sure whether the factor 2*pi is in it.

About compiling and linking to HDF5 I would like to add that (a) it is important to compile HDF5 with the same compiler you use for Fleur, (b) on my machine I use the following configure line for HDF5:

FC=/usr/local/intel/impi/2019.3.199/intel64/bin/mpiifort CC=/usr/local/intel/impi/2019.3.199/intel64/bin/mpiicc CXX=/usr/local/intel/impi/2019.3.199/intel64/bin/mpiicpc ./configure --enable-fortran --enable-parallel
 
 

Of course your compilers differ, but one important point here is the --enable-fortran switch. (c) You need to specify the HDF5 library path in your LD_LIBRARY_PATH environment variable. For me this looks like

export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:~/hdf5/current/hdf5/lib
 
 

Of course, for you this is a different path.

Regarding the HDF5 issue I would like to add that the git-version of the code (i.e. the source obtained by cloning from iffgit) should also allow to include the download and compilation of a HDF5 version within the build process of FLEUR itself. This is done by using the option "-hdf5 true" for the configure.sh script.

Hope this helps
Daniel