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[yunhee.chang@kriss.re.kr]

Dear Abinit users,

I wrote already this error message before,
but there is no reply, so I try to ask one more time.
Maybe I think my question' form was quite complicated,
so I try to ask more simply.

I want to calculate the phonon dispersion curve about Si(001) surface problem.
So I tried to calculate the Interatomic Force Constant(IFC) using "ifcflag"
based on tutorial trf2_4.in.
When I get my they give me these error messages.

---------------------------------------------------------------------------
Now the whole DDB is in central memory
 gtblk9 : enter gtblk9
 gtblk9 : COMMENT -
  The blok     1 does not match the requirement
  because it lacks the element with
  idir1,ipert1,idir2,ipert2,index=    1   21    1   21 5461
---------------------------------------------------------------------------

I guess my *.dbb.out file and 'ifcflag's parameters are not matched,
but I don't know which parameters is incorrect and I have to fix.
In my case, my system have 24 atoms (20 Si atoms and 4 H atoms),
but I want to know about IFC of 20 Si atoms.
So I put "natifc" as 20, 
"atifc" as 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20
is it correct?

And I used 'ifcout' is 20, but I don't know this meaning exactly..
So, it is correct?

I need your help, 
I don't know exactly what I have to put the paramters.
If you need more input files of me, please let me know.

The input file of the interatomic force constants
--------------------------------------------------------------------
!Input file for the ifc code. Analysis of the Si001 DDB
 
!Flags
 ifcflag   1     ! Interatomic force constant flag
 
!Wavevector grid number 1 (coarse grid, from DDB)
  brav    1      ! Bravais Lattice : 1-S.C., 2-F.C., 3-B.C., 4-Hex.)
  ngqpt   4  8  1   ! Monkhorst-Pack indices
  nqshft  1         ! number of q-points in repeated basic q-cell
  q1shft  0.5 0.5 0.0
 
!Effective charges
     asr   1     ! Acoustic Sum Rule. 1 => imposed asymetrically
  chneut   1     ! Charge neutrality requirement for effective charges.
 
!Interatomic force constant info
  dipdip  1      ! Dipole-dipole interaction treatment
  ifcana  1      ! Analysis of the IFCs
  ifcout 20      ! Number of IFC's written in the output, per atom
  natifc 20      ! Number of atoms in the cell for which ifc's are analysed
  atifc  1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20       ! List of 
atoms
-----------------------------------------------------------------------------


Would you give me any comments about calculating IFC ?

Thank you very much~!

Best regards,
Yunhee Chang