The ABINIT Users Mailing List ( CLOSED )

[Aldo <aromero@qro.cinvestav.mx>]

As far I can see, you are doing a self consistent calculation to obtain 
the corresponding dynamical matrix for
a given Q point.. eivec is a flag from the anaddb program.. please read 
the tutorial on response functions
and you will see how this flag is used.. you will need a data base of 
dynamical matrices and then, from that,
you can get the eigenvectors and much more!!


http://www.abinit.org/Infos_v5.4/tutorial/lesson_rf2.html

regards

-aldo.

Salima Saib escribió:
> hello
> thank you for your answer
> , here is my input file
> #Ground state calculation
>   kptopt1   1             # Automatic generation of k
> points, taking
>                           # into account the symmetry
>   tolvrs1   1.0d-18       # SCF stopping criterion
>     iscf1   5             # Self-consistent
> calculation, using algorithm 5
>   prtden1   1             # Will be needed for dataset
> 2,4,6. 
>
>
> #Non-self consistent ground-state calculation, with
> q=(0.4 0.4 0.4)
>     nqpt2    1
>      qpt2   0.5 0.5 0.0 # This is a calculation along
> the  line
>
>   getwfk2   1             # Uses as input wfs the
> output wfs of the dataset 1
>   getden2   1             # Uses as input density the
> output density of the dataset 1
>
>   kptopt2   3             # Automatic generation of k
> points,
>                           # no use of symmetries to
> decrease 
>                           # the size of the k point
> set.
>   tolwfr2   1.0d-18
>     iscf2   -2            # Non-self-consistent
> calculation
>
> #Response Function calculation : phonon  q=0.4 0.4 0.4
>
>   rfphon3    1             # Activate the calculation
> of the atomic dispacement perturbations
>  rfatpol3   1 2           # All the atoms will be
> displaced
>    rfdir3   1 1 1         # Need to consider the
> perturbation in the x-direction only
>
>     nqpt3   1
>      qpt3   0.5 0.5 0.0  # This is a calculation along
> the line
>
>   getwfk3   1             # Uses as input wfs the
> output wfs of the dataset 1
>   getwfq3   2             # Uses as input ddk wfs the
> output of the dataset 2
>
>   kptopt3   3             # Automatic generation of k
> points,
>                           # no use of symmetries to
> decrease 
>                           # the size of the k point
> set.
>   tolvrs3   1.0d-8
>     iscf3   5             # Self-consistent
> calculation, using algorithm 5
>
> eivec 1
>
> best regards
> salima
> --- Aldo <aromero@qro.cinvestav.mx> a écrit :
>
>   
> > Yous should send more info about your input file...
> > eivec 1 is correct 
> > in 4.5.6 (which by
> > the way it is already a quite old version).... you
> > should check in more 
> > recent versions.. the last one
> > is excellent!
> >
> > regards
> >
> > -aldo.
> >
> >
> > Salima Saib escribió:
> >     
> > > hello
> > > dear all users
> > >
> > > is it possible for abinis to print phonon
> > >       
> > eigenvectors
> >     
> > > in a given point , (i tried with eivec 1), but
> > > apparently it s not giving results.
> > > i uses the abinit.4.5.6
> > > best regards 
> > >
> > >
> > >      
> > >       
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> > >       
> > --
> > -------------------------------------------
> > Prof. Aldo Humberto Romero
> > CINVESTAV-QUERETARO
> > Libramiento Norponiente No 2000
> > Real de Juriquilla
> > 76230 Queretaro, Qro, Mexico
> >
> > email:  aromero@qro.cinvestav.mx
> > Phone:  (52)-442-441 4909
> > Fax: (52) 442 441 4938
> > www:  www.qro.cinvestav.mx/~aromero
> >
> >
> >
> >     
>
>
>
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--
-------------------------------------------
Prof. Aldo Humberto Romero
CINVESTAV-QUERETARO
Libramiento Norponiente No 2000
Real de Juriquilla
76230 Queretaro, Qro, Mexico

email:  aromero@qro.cinvestav.mx
Phone:  (52)-442-441 4909
Fax: (52) 442 441 4938
www:  www.qro.cinvestav.mx/~aromero