The ABINIT Users Mailing List ( CLOSED )

["Pietro Delugas" <delugas@dsf.unica.it>]

Dear Hua Bao
 If the calculation completed successfully and you specified eivec=1
eigenvectors must be there.
just check the size of anaddb with 30 atoms you should get a big file when
displacements are printed.
in this case grep for the word "Eigendisplacements" and you will find 
your eigendisplacements.
Otherwise some error occurred :-).
    regards - pietro



> 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
>>
>