Dear community, i’m trying to perform a d33 calculation of BaTiO3 but the anaddb code failed and give this message :

Calculation of the internal-strain tensor

instrflag=1, so extract the internal strain constant from the 2DTE

— !ERROR

src_file: anaddb.F90

src_line: 840

mpi_rank: 0

message: |

DDB file must contain both uniaxial and shear strain for piezoelectric, Check your calculations

…

abinit_abort: decision taken to exit. Check above messages for more info

this is my input file :

ndtset 3

paral_rf2 1

paral_rf3 1

#Definition of the elementary cell

#*********************************

rprim 1.0 0.0 0.0

0.0 1.0 0.0

0.0 0.0 1.0

acell 7.6152197110E+00 7.6152197110E+00 7.6152197110E+00 # relaxation value

#Definition of the atoms

#***********************

xred 0.000000 0.000000 0.000000

0.500000 0.500000 0.500000

0.000000 0.500000 0.500000

0.500000 0.000000 0.500000

0.500000 0.500000 0.000000

nband 32 # total valence electron/2 + 10

natom 5

ntypat 3

znucl 56 22 8

typat 1 2 3 3 3

#Definition of the SCF procedure

#*******************************

nstep 200

fftalg 401

diemac 4.0

#Definition of the plane wave basis set

#**************************************

ecut 32

pawecutdg 90

ecutsm 0.5

dilatmx 1.05

ngkpt 6 6 6

nshiftk 1

shiftk 0.5 0.5 0.5

#Ground state calculation

kptopt1 1 # Automatic generation of k points, taking

# into account the symmetry

toldfe1 1.0d-12 # SCF stopping criterion

#Response Function calculation : d/dk

rfelfd2 2 # Activate the calculation of the d/dk perturbation

rfdir2 1 1 1 # Need to consider the perturbation in the x-direction only

# This is rather specific, due to the high symmetry of the AlAs crystal

# In general, just use rfdir 1 1 1

# In the present version of ABINIT (v4.6), symmetry cannot be used

# to reduce the number of ddk perturbations

nqpt2 1

qpt2 0.0 0.0 0.0 # This is a calculation at the Gamma point

getwfk2 -1 # Uses as input the output wf of the previous dataset

kptopt2 2 # Automatic generation of k points,

# using only the time-reversal symmetry to decrease

# the size of the k point set.

iscf2 -3

tolwfr2 1.0d-22 # Must use tolwfr for non-self-consistent calculations

# Here, the value of tolwfr is very low.

#Response Function calculation : electric field perturbation and phonons

rfphon3 1 # Activate the calculation of the atomic dispacement perturbations

rfatpol3 1 5 # All the atoms will be displaced

rfelfd3 3 # Activate the calculation of the electric field perturbation

rfdir3 1 1 1 # All directions are selected. However, symmetries will be used to decrease

# the number of perturbations, so only the x electric field is needed

# (and this explains why in the second dataset, rfdir was set to 1 0 0).

nqpt3 1

qpt3 0.0 0.0 0.0 # This is a calculation at the Gamma point

getwfk3 -2 # Uses as input wfs the output wfs of the dataset 1

getddk3 -1 # Uses as input ddk wfs the output of the dataset 2

kptopt3 2 # Automatic generation of k points,

# using only the time-reversal symmetry to decrease

# the size of the k point set.

toldfe3 1.0d-12

pawxcdev3 0

# add to conserve old < 6.7.2 behavior for calculating forces at each SCF step

## optforces 1

is there any suggestions ?