Subroutine Unknown:0:ERROR
Informations are missing in the DDB.
The dynamical matrix number 288 cannot be built,
since no blok with wavevector -6.250000E-02 6.250000E-02 6.250000E-02
has been found.
Action : add the required blok in the DDB, or modify your input file.
leave_new : decision taken to exit ...
PSIlogger: Child with rank 0 exited with status 1.
My trf2_1.in had 50 datasets. I calculated this in 2 steps. first 28 datasets and then the remianing.. collected all the DDBs, ran mrgddb and now used that *ddb.out to run the anaddb. The following is my trf2_1.in:
ndtset 50
#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
iscf1 5
#Q vectors for all datasets
#Complete set of symmetry-inequivalent qpt chosen to be commensurate
# q 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.
qpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt2 6.25000000E-02 0.00000000E+00 0.00000000E+00
qpt3 1.25000000E-01 0.00000000E+00 0.00000000E+00
qpt4 1.87500000E-01 0.00000000E+00 0.00000000E+00
qpt5 2.50000000E-01 0.00000000E+00 0.00000000E+00
qpt6 3.12500000E-01 0.00000000E+00 0.00000000E+00
qpt7 3.75000000E-01 0.00000000E+00 0.00000000E+00
qpt8 4.37500000E-01 0.00000000E+00 0.00000000E+00
qpt9 5.00000000E-01 0.00000000E+00 0.00000000E+00
qpt10 6.25000000E-02 6.25000000E-02 0.00000000E+00
qpt11 1.25000000E-01 6.25000000E-02 0.00000000E+00
qpt12 1.87500000E-01 6.25000000E-02 0.00000000E+00
qpt13 2.50000000E-01 6.25000000E-02 0.00000000E+00
qpt14 3.12500000E-01 6.25000000E-02 0.00000000E+00
qpt15 3.75000000E-01 6.25000000E-02 0.00000000E+00
qpt16 4.37500000E-01 6.25000000E-02 0.00000000E+00
qpt17 5.00000000E-01 6.25000000E-02 0.00000000E+00
qpt18 -4.37500000E-01 6.25000000E-02 0.00000000E+00
qpt19 -3.75000000E-01 6.25000000E-02 0.00000000E+00
qpt20 -3.12500000E-01 6.25000000E-02 0.00000000E+00
qpt21 -2.50000000E-01 6.25000000E-02 0.00000000E+00
qpt22 -1.87500000E-01 6.25000000E-02 0.00000000E+00
qpt23 1.25000000E-01 1.25000000E-01 0.00000000E+00
qpt24 1.87500000E-01 1.25000000E-01 0.00000000E+00
qpt25 2.50000000E-01 1.25000000E-01 0.00000000E+00
qpt26 3.12500000E-01 1.25000000E-01 0.00000000E+00
qpt27 3.75000000E-01 1.25000000E-01 0.00000000E+00
qpt28 4.37500000E-01 1.25000000E-01 0.00000000E+00
qpt29 5.00000000E-01 1.25000000E-01 0.00000000E+00
qpt30 -4.37500000E-01 1.25000000E-01 0.00000000E+00
qpt31 -3.75000000E-01 1.25000000E-01 0.00000000E+00
qpt32 -3.12500000E-01 1.25000000E-01 0.00000000E+00
qpt33 1.87500000E-01 1.87500000E-01 0.00000000E+00
qpt34 2.50000000E-01 1.87500000E-01 0.00000000E+00
qpt35 3.12500000E-01 1.87500000E-01 0.00000000E+00
qpt36 3.75000000E-01 1.87500000E-01 0.00000000E+00
qpt37 4.37500000E-01 1.87500000E-01 0.00000000E+00
qpt38 5.00000000E-01 1.87500000E-01 0.00000000E+00
qpt39 -4.37500000E-01 1.87500000E-01 0.00000000E+00
qpt40 2.50000000E-01 2.50000000E-01 0.00000000E+00
qpt41 3.12500000E-01 2.50000000E-01 0.00000000E+00
qpt42 3.75000000E-01 2.50000000E-01 0.00000000E+00
qpt43 4.37500000E-01 2.50000000E-01 0.00000000E+00
qpt44 3.12500000E-01 3.12500000E-01 0.00000000E+00
qpt45 6.25000000E-02 6.25000000E-02 6.25000000E-02
qpt46 1.25000000E-01 6.25000000E-02 6.25000000E-02
qpt47 1.87500000E-01 6.25000000E-02 6.25000000E-02
qpt48 2.50000000E-01 6.25000000E-02 6.25000000E-02
qpt49 3.12500000E-01 6.25000000E-02 6.25000000E-02
qpt50 3.75000000E-01 6.25000000E-02 6.25000000E-02
#Sets 2-50 : 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 4 # 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 3-10
iscf2 5
#######################################################################
#Common input variables
#Definition of the unit cell
acell 3*3.8037 angstrom # This is equivalent to 3.8037
rprim -0.5000000000000000 0.5000000000000000 0.5000000000000000
0.5000000000000000 -0.5000000000000000 0.5000000000000000
0.5000000000000000 0.5000000000000000 -0.5000000000000000
#Definition of the atom types
ntypat 1 # There are two types of atom
znucl 7 # 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, type 1 is the Aluminum,
# type 2 is the Arsenic.
#Definition of the atoms
natom 4 # There are two atoms
typat 1 1 1 1 # The first is of type 1 (N)
xred 0.17000000000000017 0.1700000000000017 0.1700000000000017
0.5000000000000000 0.0000000000000000 0.3299999999999983
0.0000000000000000 0.3299999999999983 0.5000000000000000
0.3299999999999983 0.5000000000000000 0.0000000000000000
#Gives the number of band, explicitely (do not take the default)
nband 20
enunit 2
#Exchange-correlation functional
ixc 11 # GGA
#Definition of the planewave basis set
ecut 500 eV # Maximal kinetic energy cut-off, in Hartree
#Definition of the k-point grid
ngkpt 16 16 16
nshiftk 1 # Use one copy of grid only (default)
# shiftk 0.0 0.0 0.0 # This gives the usual fcc Monkhorst-Pack grid
#Definition of the SCF procedure
iscf 5 # Self-consistent calculation, using algorithm 5
nstep 5000 # Maximal number of SCF cycles
diemac 2.0 # Although this is not mandatory, it is worth to
# precondition the SCF cycle. The model dielectric
# function used as the standard preconditioner
# is described in the "dielng" input variable section.
# The dielectric constant of AlAs is smaller that the one of Si (=12).
# add to conserve old < 6.7.2 behavior for calculating forces at each SCF step
optforces 1
Could you please advise me as to what went wrong..?
Uma