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 ?
