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["Sam M. Vinko" <Sam.Vinko@physics.ox.ac.uk>]

Dear Abinitors,

I've come across a strange problem; I'm trying to compute the  
projected density of states for Al with the option prtdos 3.
The input file works (i.e. does not return an error and outputs a DOS  
file) with abinis and abinip for all prtdos values (1, 2, 3) if only  
one cpu is used. If I use abinip with more than 1 cpu then prtdos  
options 1 and 2 sill work (and are faster to compute) but option 3  
gives an error that crashes the simulation:

  strhar : ehart,ucvol=  2.48956015486507132E-003   111.92428125000002
  partial_dos_fractions : spaceComm =            0
  partial_dos_fractions :  rmax =   1.34124102233253313E+219

 SPLINE_CUBIC_SET - Fatal error!
   The number of knots must be at least 2.
   The input value of N =            0

Is there any reason why band parallelization should not work for DOS  
calculations? Am I missing some important variable here?
I'm using Abinit 5.6.4, gcc/gfortran/openmpi.

Cheers,
Sam

The input file:

--------------- 
START 
--------------------------------------------------------------------

prtdos 3

#Definition of parallelizations
paral_kgb 1
npband 2
npfft 1
npkpt 1


#Definition of occupation numbers
occopt 7
tsmear 0.05

#Definition of the unit cell
acell 3*7.65           # This is equivalent to   7.65 7.65 7.65
rprim  0.0  0.5  0.5   # FCC primitive vectors (to be scaled by acell)
       0.5  0.0  0.5
       0.5  0.5  0.0

#Optimization of the lattice parameters
optcell 0

#Other optimizations
wfoptalg 4
fftalg 401
fft_opt_lob 2
nloalg 4
iscf 17

#Definition of the atom types
ntypat 1          # There is only one type of atom
znucl 13          # The keyword "znucl" refers to the atomic number of  
the
                  # possible type(s) of atom. The pseudopotential(s)
                  # mentioned in the "files" file must correspond
                  # to the type(s) of atom. Here, the only type is  
Aluminum


#Definition of the atoms
natom 1           # There is only one atom per cell
typat 1           # This atom is of type 1, that is, Aluminum
xred              # This keyword indicate that the location of the atoms
                  # will follow, one triplet of number for each atom
   0.0  0.0  0.0     # Triplet giving the REDUCED coordinate of atom 1.

#Definition of the planewave basis set
ecut  18.0         # Maximal kinetic energy cut-off, in Hartree
pawecutdg 50.0
nband 60

#Definition of the k-point grid
kptopt 1          # Option for the automatic generation of k points,  
taking
                  # into account the symmetry
ngkpt 4 4 4

#Definition of the SCF procedure
nstep 100         # Maximal number of SCF cycles
toldfe 1.0d-6    # Will stop when, twice in a row, the difference
                  # between two consecutive evaluations of total energy
                  # differ by less than toldfe (in Hartree)

------------------- 
END 
------------------------------------------------------------------------