The ABINIT Users Mailing List ( CLOSED )

["Erik Ylvisaker" <eylvisaker@physics.ucdavis.edu>]

I don't see in your input file where you have specified the types of atoms 
(typat).  But I assume you have listed your 20 Si atoms first, and then your 
4 H atoms, in which case the error is complaining about how you didn't 
calculate the dynamical matrix elements for the H atoms.

Also, in your input file for anaddb, ngqpt is used for the q-point mesh for 
the phonons -- it is not the same as the k-point mesh you use for the 
electronic calculation.  Usually what is recommended for interpolating 
q-points and calculating IFC's with anaddb is to make a run with abinit 
using the q-point mesh that you want for your k-points, then abinit will 
tell you the points that you must calculate in the irreducible zone, and 
then you use these to calculate phonons.  So it will probably complain again 
if you don't change your ngqpt and q1shft to values that generate the 
q-point mesh you're using.  (I think with your points ngqpt 2 2 1 and q1shft 
0 0 0 would be closest, but there may be more points that it will ask for).

----- Original Message ----- 
From: <yunhee.chang@kriss.re.kr>
To: <forum@abinit.org>
Sent: Tuesday, June 20, 2006 12:39 AM
Subject: [abinit-forum] The blok 1 does not match the requirement... error 
messages in 'ifcflag' calculation


> 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