Dear all,

Hello, I'm trying to calculate the phonon band structures and thermodynamical properties of a hexagonal system. So, similar to what ABINIT did, at first, I generate q wavevectors using trf2_2.in.

trf2_2.in=============

ngkpt 4 4 4

nshiftk 1

shiftk 0 0 0.0

# Note the dummy values of nstep and nline

nstep 1 # Maximal number of SCF cycles

nline 1 # Maximal number of SCF cycles

#Gives the number of band, explicitely (do not take the default)

nband 50

....

============

Then, the derivative databases are generated using trf2_1.in==========

ndtset 14

#Set 1 : ground state self-consistency

getwfk1 0 # Cancel default

kptopt1 1 # Automatic generation of k points, taking

nqpt1 0 # Cancel default

tolvrs1 1.0d-18 # SCF stopping criterion (modify default)

rfphon1 0 # Cancel default

nqpt 1 # One qpt for each dataset (only 0 or 1 allowed)

qpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00

qpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00

qpt4 2.50000000E-01 0.00000000E+00 0.00000000E+00

qpt5 5.00000000E-01 0.00000000E+00 0.00000000E+00

qpt6 2.50000000E-01 2.50000000E-01 0.00000000E+00

qpt7 0.00000000E+00 0.00000000E+00 2.50000000E-01

qpt8 2.50000000E-01 0.00000000E+00 2.50000000E-01

qpt9 5.00000000E-01 0.00000000E+00 2.50000000E-01

qpt10 2.50000000E-01 2.50000000E-01 2.50000000E-01

qpt11 0.00000000E+00 0.00000000E+00 5.00000000E-01

qpt12 2.50000000E-01 0.00000000E+00 5.00000000E-01

qpt13 5.00000000E-01 0.00000000E+00 5.00000000E-01

qpt14 2.50000000E-01 2.50000000E-01 5.00000000E-01

#Set 2 : Response function calculation of d/dk wave function

iscf2 -3 # Need this non-self-consistent option for d/dk

kptopt2 2 # Modify default to use time-reversal symmetry

rfphon2 0 # Cancel default

rfelfd2 2 # Calculate d/dk wave function only

tolwfr2 1.0d-22 # Use wave function residual criterion instead

#Set 3 : Response function calculation of Q=0 phonons and electric field pert.

getddk3 2 # d/dk wave functions from last dataset

kptopt3 2 # Modify default to use time-reversal symmetry

rfelfd3 3 # Electric-field perturbation response only

#Sets 4-10 : 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 6 # 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

#Gives the number of band, explicitely (do not take the default)

nband 26

#Exchange-correlation functional

# ixc 1 # LDA Teter Pade parametrization

#Definition of the planewave basis set

ecut 55.0 # Maximal kinetic energy cut-off, in Hartree

ecutsm 0.5

#Definition of the k-point grid

ngkpt 4 4 4

nshiftk 1 # of the reciprocal space (that form a BCC lattice !),

# repeated four times, with different shifts :

shiftk 0.0 0.0 0.0

#Definition of the SCF procedure

nstep 250000 # Maximal number of SCF cycles

============================

But , in the manipulation of the derivative databases, trf2_3.in=====

trf2_3.ddb.out

MoS2 phonons on 4 4 4 mesh

12

trf2_1o_DS3_DDB

trf2_1o_DS4_DDB

trf2_1o_DS5_DDB

trf2_1o_DS6_DDB

trf2_1o_DS7_DDB

trf2_1o_DS8_DDB

trf2_1o_DS9_DDB

trf2_1o_DS10_DDB

trf2_1o_DS11_DDB

trf2_1o_DS12_DDB

trf2_1o_DS13_DDB

trf2_1o_DS14_DDB=======

I have faced with the following ERROR:===

Comparing integers for variable nkpt.

Value from input DDB is 36 and

from transfer DDB is 64.

Action: check your DDBs.

==============

Please tell me how to solve this problem.

I'm Impatiently waiting for your help.

Thank you.