The ABINIT Users Mailing List ( CLOSED )

[Hua Bao <hbao@purdue.edu>]

To make it clear,
Because the system I calculated is very large. 30 atom in an unit cell 
with low symmetry. I need to calculate the response for every atom. Thus 
it needs very large computational capacity to do a full calculation. I 
am only interested in the phonon modes (actually, only eigenvectors) at 
Gamma point. Base on the lesson aim of RF1 tutorial. It should be able 
to calculate the phonon eigenvectors at Gamma only. However, I didn't 
see any thing related to eigenvectors in the tutorial, and they are not 
default output.

I tried to use anaddb (with eivec 1) to analysis DDB file generated in 
the run. It still doesn't work.

Here is my input.

#Response-function calculation, with q=0
 rfphon   1            # Will consider phonon-type perturbation
rfatpol   1 30         # All the atoms will be displaced
  rfdir   1 1 1        # Along all reduced coordinate axis
   nqpt   1            # One wavevector is to be considered
    qpt   0 0 0        # This wavevector is q=0 (Gamma)
 kptopt   2            # Automatic generation of k points, taking
                       # into account the time-reversal symmetry only
 tolvrs   1.0d-8       # SCF stopping criterion
 irdwfk   1            # Read the ground-state wavefunctions

#######################################################################
#Common input variables

#Definition of the unit cell
ngkpt 4 4 4
shiftk 0 0 0.5

#Definition of the unit cell
acell  ....
rprim ... 
#Definition of the atom types
ntypat ...        
znucl .....   
                       
#coordinates
     xred    6.9298822845E-05 -2.8433971499E-04  3.5108327096E-01
.......
natom 30

typat ....

ecut 30.0         # Maximal kinetic energy cut-off, in Hartree
prtwf 0
nstep 300          # Maximal number of SCF cycles

Hua Bao wrote:
> Dear abinit-users,
>
> How to output the eigenvectors in the phonon calculation?
> I followed the post in the mailing list and use "eivec 1", but  I did 
> not see  any  out put of eigenvectors. Base on the discussion in the 
> list, it seems others are experiencing the same problem.
>
> BTW, I was doing Gamma point phonon calculation, following tuturial 
> response function 1. Using a similar input as 
> /abinit-5.3.4/tests/tutorespfn/Input/trf1_4.in.
>
> Thanks,
> Hua