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[<annie_beya@yahoo.fr>]

Dear all,

I am trying to reproduce the results published by Bester et al in PRL 96 
(2006)
187602. I have been told that Xifan Wu did the calculations related to abinit,
but I am not sure his email address is still correct.

I am applying shear strains (from -0.001 to 0.005 by steps of 0.001), relaxing
the system and performing rf calculations in order to get the reduced
piezoelectric tensor as they say in the paper.

Only e11 and e15 are linear with the strain.  e12 and e14 are not. On the 
other
hand, the signs are opposite and the values higher.

could someone please provide me with the email address of  Xifan Wu or forward
him this mail with the attached files (my input file and the graphics: x_axis 
=
strain; y_axis = C/m2)

Or could someone eventually have a look on my input file if you are familiar
with this topic?
Thanks,
Annie

I have just noticed that I can not attach a file. I copy the input file 
below. 
Sorry for the lenghty mail. 

#GaAs in zincblende structure

ndtset 3 
jdtset 1 2 3 
# Set 1 : initial self-consistency

kptopt1   1
tolvrs1 1.0d-18
iscf1 5


#set 2 the ddk 
rfelfd2 2  # only derivative of the gs wf
rfdir2 1 1 1
nqpt2 1
qpt2 0.0 0.0 0.0 #only the gamma point
getwfk2 1
getddk2 2
kptopt2 3
iscf2 -3
tolwfr2 1.0d-20

# Set 3 : response-function strain calculation

rfphon3 1
rfatpol3 1 2 
rfelfd3 3
rfdir3 1 1 1
nqpt3 1
qpt3 0 0 0
rfstrs3  3
getwfk3 1
getddk3 2
kptopt3 3
tolvrs3 1.0d-16
iscf3 5

#common input data
paral_rf 1 # activate parallelization over perturbations
ngroup_rf 4 # number of groups for  parallelization over perturbations

   ecut   8.0
   ecutsm 0.5
   iscf   5
   diemac 9.0
   dilatmx 1.05
   nline 15

   ixc  7
  nband   8
  nbdbuf 0
  occopt 1

  ngkpt   8 8 8
  nshiftk   1
  shiftk   0.0 0.0 0.0
  nstep   100
 natom   2
 ntypat   2 
  znucl  31 33
  typat   1 2
   xred   0.0 0.0 0.0
          1/4 1/4 1/4

  acell    1.0478547373E+01  1.0478547373E+01  1.0478547373E+01

# increment 0.001 for strain components 4, 5 and 6 (yz, xz, xy) 
rprim
    0.002    0.501    0.501
     0.501   0.002    0.501
     0.501    0.501   0.002

# Relaxation of atomic positions
#*******************************
   optcell 0
   ionmov 2
   tolmxf 1.0d-7
   ntime 20