fixes printout of band_structure in xml file

in the case of tetrahedra occupations the band_structure element was printed incompletely. This should fix issue #103 (closed)

changed the description

merged

mentioned in commit 9c8e9004

Dear Paolo, I am trying to plot the Fermi surface using the fs.x routine. But it is showing an error each time. I tried with 6.4.1 on windows 10, 6.7 on ubuntu (WSL) and even with an older version 5.3 but with each version I am getting the same error %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine fermi (1): reading fermi namelist %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

My input files are below:

<copper-1.in> &control calculation = 'scf' , prefix = 'copper' , pseudo_dir = './' , outdir = './' / &system ibrav = 2, celldm(1) = 6.678, nat = 1, ntyp = 1, nbnd= 8, ecutwfc = 40, ecutrho = 300, occupations = 'smearing' , smearing = 'gaussian' , degauss = 0.01, / &electrons / ATOMIC_SPECIES Cu 63.546 Cu.pz-n-van_ak.UPF ATOMIC_POSITIONS alat Cu 0.00 0.00 0.00 K_POINTS automatic 8 8 8 1 1 1

<copper-2.in> &control calculation = 'bands' , prefix = 'copper' , pseudo_dir = './' , outdir = './' / &system ibrav = 2, celldm(1) = 6.678, nat = 1, ntyp = 1, ecutwfc = 40, ecutrho = 300, occupations = 'smearing' , smearing = 'gaussian' , degauss = 0.01, nbnd = 8 / &electrons / ATOMIC_SPECIES Cu 63.546 Cu.pz-n-van_ak.UPF ATOMIC_POSITIONS alat Cu 0.00 0.00 0.00 K_POINTS automatic 30 30 30 0 0 0

<fs.in> &fermi prefix ='copper' outdir ='./' /

My commands are: $mpirun -np 4 pw.x -npool 4 <copper-1.in> copper-1.out

$mpirun -np 4 pw.x -npool 4 <copper-2.in> copper-2.out

$fs.x <fs.in> fs.out

I do not know why fs.x can not read the xml files. Please tell me what to do now? the xml file is attached.copper.xml

Your error is

Error in routine fermi (1): reading fermi namelist

and is completely unrelated to the xml file. Check the content (and the existence) of the &fermi namelist read by fs.x