The ABINIT Users Mailing List ( CLOSED )

[Marcel Mohr <marcel@physik.tu-berlin.de>]

Dear Aldo, dear Mathieau

> was the data for the Gamma point obtained from anaddb ? or the
> frequencies were obtained in a different calculation with polarization.
Yes, from anadbb, and corrected (as in tutorial)
All frequencies were obtained in 1 calculation run.

Maybe I should use `rfelfd3 = 1` ?


I posted anadbb input and (some) abinit input below.

> Did you use the anaddb keyword to symmetrize the ifc's?..
If you mean the parameter 'symdynmat' , I didn't specify it and used v. 
5.2.3, so I guess it was 0. (at least that's what the online manual says).

Will it help to switch it on?

Cheers Marcel



Attachment:
==========

!!!Anaddb input file

!Input file for the ifc code. Analysis of the AlAs DDB

!Flags
 ifcflag   1     ! Interatomic force constant flag

!Wavevector grid number 1 (coarse grid, from DDB)
  brav    4      ! Bravais Lattice : 1-S.C., 2-F.C., 3-B.C., 4-Hex.)
  ngqpt   6  6  4   ! Monkhorst-Pack indices
  nqshft  1         ! number of q-points in repeated basic q-cell
  q1shft  0.0 0.0 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 50      ! Number of IFC's written in the output, per atom
  natifc  4      ! Number of atoms in the cell for which ifc's are 
analysed
   atifc  1 2 3 4     ! List of atoms



###abinit input file


   ndtset   24
#Set 1 : ground state self-consistency

  getwfk1   0            # Cancel default
  kptopt1   1            # Automatic generation of k points, taking
                         # into account the symmetry
    nqpt1   0            # Cancel default
  tolvrs1   1.0d-18      # SCF stopping criterion (modify default)
  rfphon1   0            # Cancel default

#Q vectors for all datasets

#Complete set of symmetry-inequivalent qpt chosen to be commensurate
# with kpt mesh so that only one set of GS wave functions is needed.
#Generated automatically by running GS calculation with kptopt=1,
# nshift=0, shiftk=0 0 0 (to include gamma) and taking output kpt set
# file as qpt set. Set nstep=1 so only one iteration runs.

     nqpt   1            # One qpt for each dataset (only 0 or 1 allowed)
                         # This is the default for all datasets and must
                         #  be explicitly turned off for dataset 1.
> snipped 24 q-points<

#Set 2 : Response function calculation of d/dk wave function

    iscf2   -3         # Need this non-self-consistent option for d/dk
  kptopt2   2          # Modify default to use time-reversal symmetry
  rfphon2   0          # Cancel default
  rfelfd2   2          # Calculate d/dk wave function only
  tolvrs2   0.0        # Cancel default for d/dk
  tolwfr2   1.0d-22    # Use wave function residual criterion instead

#Set 3 : Response function calculation of Q=0 phonons and electric field 
pert.

  getddk3   2          # d/dk wave functions from last dataset
  kptopt3   2          # Modify default to use time-reversal symmetry
  rfelfd3   3          # Electric-field perturbation response only

#Sets 4-10 : Finite-wave-vector phonon calculations (defaults for all 
datasets)

   getwfk   1          # Use GS wave functions from dataset1
   kptopt   3          # Need full k-point set for finite-Q response
   rfphon   1          # Do phonon response
  rfatpol   1 4        # Treat displacements of all atoms
    rfdir   1 1 1      # Do all directions (symmetry will be used)
   tolvrs   1.0d-8     # This default is active for sets 3-10

> snipped the rest<