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["lan haiping" <lanhaiping@gmail.com>]

Dear All, 

I am carrying out raman and non-linear response calculation on Rutile TiO2 with abinit 5.3.4 release.
But I donot find the 3rd energy derivatives tensor  was  computed. 
And i find there are several warning messages about hdr_check, it comment that there are critical
differences for "the format storage of wavefunctions".   i have tried to set istwfk to 1 for all datasets without
success.  Would you please give some suggestion on this point ?

My input file is given below, any comments and suggestion   are really appreciated.

cat >>tio2.in<<EOF
ndtset 5  jdtset 1 2 3 4 5
# Set 1 : ground state self-consistency, GS WF in the BZ
  kptopt1 1      # automatci generation of k points , taking into account  the symmetry
  toldfe1  1.0d-12  # SCF stoping criterion
  prtden1  1    # print density 
  nband1  24
#Set 2:  non scf calculation : GS WF in the whole BZ
  getden2  1    # using density matrix of Set1
  iscf2   -2    #Need this non-self-consistent option for d/dk
  kptopt2  2    # Modify default to use time-reversal symmetry
  istwfk2  1    # storage format of wavefunctions
  getwfk2   1   # using WF of Set1
  tolwfr2  1.0d-22  # WF residual
  nband2   24    # Bands      
#Set 3 : ddk on the MP grid of k-points
   getwfk3 2   #  Using WF of Set 2
   kptopt3  2   # Modify default  to use time-reversal symmetry
   rfdir3   1 1 1  # Do all direction
   rfelfd3  2     # Electric-field perturbation response,to compute ddk
   tolwfr3  1.0d-22 # WF residual
   nband3  24
#Set 4: ddE on the MP grid of k-points
   prtden4   1    # print density 
   getwfk4   2    # Using WF of Set 2
   getddk4   3    # Using ddk of Set 3
   kptopt4   2    # just consider time-reverse symmetry
   prepanl4  1    #  for non-linear response calculation
   rfelfd4  3      ##1st deriative on E
   rfdir4    1 1 1  # do all direction
   rfphon4     1    # do phonon response calculation
   rfatpol4   1 6   # treat displacements of all atoms
   toldfe4   1.0d-12  #  
    nband4  24
#Set 5:  3DTE calculation
    getden5   1    # using Set 1
    get1den5  4    # using 1st derivative density matrix of set4
    getwfk5   2     # using wfk of Set2
    get1wf5   4     # using 1st derivative wf of set 4
    kptopt5    2    # only using time-reverse symmetry
   optdriver5  5   # do non-linear response calculation
     rf1elfd5  1    #  
     rf1phon5  1    #
     rf1atpol5 1 6   # for all atoms
     rf1dir5   1  1 1  # do all directions
     rf2elfd5  1
     rf2dir5   1 1 1 # do all directions
     rf3eld5   1
     rf3dir5   1 1 1  # do all directions
      nband5  24
# ######################################################
#Definition of the unit cell
# The keyword "acell" refers to the
# lengths of the primitive vectors (in Bohr)

acell 8.5586006483E+00  8.5586006483E+00  5.5111131745E+00

rprim  1.0000000000E+00  0.0000000000E+00  0.0000000000E+00
       0.0000000000E+00  1.0000000000E+00  0.0000000000E+00
       0.0000000000E+00  0.0000000000E+00  1.0000000000E+00
#Definition of the atom types
ntypat  2       # There is only one type of atom
znucl  22  8   # The keyword "znucl" refers to the atomic number of the 

#Definition of the atoms
natom   6            # 6 atoms
typat  2 2 2 2 1 1
#xcart             # This keyword indicates that the location of the atoms
#                  # will follow, one triplet of number for each atom, in Bohr

xred     3.0332717606E-01  3.0332717606E-01 -6.9388939039E-17   # O
         6.9667282394E-01  6.9667282394E-01 -6.9388939039E-17   #
         1.9667282394E-01  8.0332717606E-01  5.0000000000E-01   #
         8.0332717606E-01  1.9667282394E-01  5.0000000000E-01   #
         0.0000000000E+00  0.0000000000E+00 -6.9388939039E-17   #Ti
         5.0000000000E-01  5.0000000000E-01  5.0000000000E-01   #
ecut  40.0
ngkpt  4 4 6   # mp k-grid
nshitk  1      # number of k-grid shift
shiftk  0.0 0.0 0.0   #  shit for k-grid
#Definition of the SCF procedure
iscf   7          # scf scheme, pulay mixing
npulayit  7       # number of pulay iteration for SC mixing
nstep 80          # Maximal number of SCF cycles
#toldfe 1.0d-12     # Will stop when, twice in a row, the difference 
                  # between two consecutive evaluations of total energy 
                  # differ by less than toldfe (in Hartree) 
diemac 10.0        # Although this is not mandatory, it is worth to
                  # precondition the SCF cycle. The model dielectric
diemix 1.0        # function used as the standard preconditioner
                  # is described in the "dielng" input variable section.
                  # for periodic solids ,diemix should be set to around 1.0
nbdbuf  0      # buffer bands for scf calculations
EOF


Best, Hai-Ping 

-- 
Hai-Ping Lan 
Department of Electronics ,
Peking University , Bejing, 100871
lanhaiping@gmail.com, hplan@pku.edu.cn