ABINIT Discussion Forums

hi, everyone
Recently I run a calculation about ZnO bands, and the error went like:

Subroutine Unknown:0:ERROR
There is a problem with the input file : maybe
a disagreement between the declared dimension of the array,
and the number of data actually provided.
Action : correct your input file !

here's my input file:

#zno
ndtset 2
# Dataset 1 : usual self-consistent calculation
kptopt1 1 # Kpoint option ( default 0.0 )
nshiftk1 4 # Number of shifts of k point grids
shiftk1
0.5 0.5 0.5 # These shifts will be the same for all grids
0.5 0.0 0.0
0.0 0.5 0.0
0.0 0.0 0.5
iscf1 5
ngkpt1 4 4 4 # Number of grid points for k points generation
prtden1 1 # Print the density, for use by dataset 2
toldfe1 1.0d-6 # Tolerance on the difference of total energy
# Dataset 2 : the band structure
iscf2 -2
getden2 -1 # Get the density from ...
kptopt2 -5 # Kpoint option ( default 0.0 )
nband2 10 # Number of bands
ndivk2 10 12 17 # Number of divisions of k lines
kptbounds2
0.500 0.250 0.750 # W point
0.500 0.500 0.500 # L point
0.000 0.000 0.000 # G point
0.500 0.000 0.500 # X point
0.500 0.250 0.750 # W point
0.375 0.375 0.750 # K point
tolwfr2 1.0d-12
enunit2 1 # Will output the eigenenergies in eV
# Definition of the unit cell
nstep 200 # Maximal number of SCF cycles
diemac 3.0 # Macroscopic dielectric constant diemac of the system
ecut 240.0 # Maximal kinetic energy cut-off, in Hartree
typat 1 2 # They both are of type 1, that is, Silicon.
ntypat 2 # There is only one type of atom
znucl 8 30 # The atomic number of the type(s) of atom
natom 2 # There are two atoms
acell 3*2.315 # This is equivalent to 10.217 10.217 10.217
rprim 0.0000000000000 1.000000000000000 1.000000000000000
1.000000000000000 0.0000000000000 1.000000000000000
1.000000000000000 1.000000000000000 0.0000000000000 # FCC primitive vectors (to be scaled by acell)
xred # The location of the atoms
0.2500000000000000 0.2500000000000000 0.2500000000000000
0.0000000000000000 0.0000000000000000 0.0000000000000000

I checked again and again but still confused...Thanks in advance for anyone's generous help!

By the way, I used a primitive model and k-path generated by material studio, I calculated Si afterwards and things go perfectly.

The problem is simple : you've asked for 5 kpt lines ( kptopt2 -5) but you only give 3 values of ndivk.
ndvik should have the dimension of abs(kptopt), in your case you must provide 5 integers, one for each line.

Good luck

Jordan

Dear Jordan,
Gratitude !
As a fresh learner, that tiny mistake cost me a whole afternoon, thanks again for your timely hand!