ABINIT Discussion Forums

Hi,
someone please help me out. I got this error message,
symdm9 : ERROR -
Informations are missing in the DDB.
In blok 2 the following element is missing :
idir1,ipert1,idir2,ipert2= 1 6 1 6
Action : add the required information in the DDB,
or modify your input file.
and my input file is
# Crystalline CaB6
# computation of the response to homogeneous
# electric field and atomic displacements, at q=0
# and phonon dispersions

ndtset 11

#Set 1 : ground state self-consistency

getwfk1 0 # Cancel default
kptopt1 1 # Automatic generation of k points, taking
# into account the symmetry
nqpt1 0 # Cancel default
tolvrs1 1.0d-18 # SCF stopping criterion (modify default)
rfphon1 0 # Cancel default

#Q vectors for all datasets

#Complete set of symmetry-inequivalent qpt chosen to be commensurate
# with kpt mesh so that only one set of GS wave functions is needed.
#Generated automatically by running GS calculation with kptopt=1,
# nshift=0, shiftk=0 0 0 (to include gamma) and taking output kpt set
# file as qpt set. Set nstep=1 so only one iteration runs.

nqpt 1 # One qpt for each dataset (only 0 or 1 allowed)
# This is the default for all datasets and must
# be explicitly turned off for dataset 1.

qpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt3 2.50000000E-01 0.00000000E+00 0.00000000E+00
qpt4 5.00000000E-01 0.00000000E+00 0.00000000E+00
qpt5 2.50000000E-01 2.50000000E-01 0.00000000E+00
qpt6 5.00000000E-01 2.50000000E-01 0.00000000E+00
qpt7 5.00000000E-01 5.00000000E-01 0.00000000E+00
qpt8 2.50000000E-01 2.50000000E-01 2.50000000E-01
qpt9 5.00000000E-01 2.50000000E-01 2.50000000E-01
qpt10 5.00000000E-01 5.00000000E-01 2.50000000E-01
qpt11 5.00000000E-01 5.00000000E-01 5.00000000E-01


#Sets 2-11 : Finite-wave-vector phonon calculations (defaults for all datasets)

getwfk 1 # Use GS wave functions from dataset1
kptopt 3 # Need full k-point set for finite-Q response
rfphon 1 # Do phonon response
rfatpol 1 2 # Treat displacements of all atoms
rfdir 1 1 1 # Do all directions (symmetry will be used)
tolvrs 1.0d-8 # This default is active for sets 2-9

#######################################################################
#Common input variables

# CaB6 lattice structure
ntypat 2
znucl 20 5
natom 7
typat 1 2 2 2 2 2 2

#Definition of the unit cell
acell 3*4.19
angdeg 90 90 90
spgroup 221
brvltt -1
# # Atomic positions
xred 0.00 0.00 0.00 #Ca1
0.50 0.50 0.20 #B2
0.50 0.50 -0.20 #B2
0.50 0.20 0.50 #B2
0.50 -0.20 0.50 #B2
0.20 0.50 0.50 #B
0.80 0.50 0.50 #B2

#Gives the number of band, explicitely (do not take the default)
nband 10
occopt 4
tsmear 0.04

#Exchange-correlation functional
ixc 11

#Definition of the planewave basis set
ecut 50
ecutsm 0.5
dilatmx 1.2

#Definition of the k-point grid
ngkpt 4 4 4
nshiftk 1
shiftk 0.5 0.5 0.5

#Definition of the SCF procedure
iscf 7
npulayit 16 # Number of Pulay iterations
nnsclo 12 # Number of non-self consistent loops
nline 14
nstep 50

timopt 2.
Thanks.