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[Salima Saib <saibsalima@yahoo.fr>]

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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