The ABINIT Users Mailing List ( CLOSED )

[Xavier Gonze <gonze@pcpm.ucl.ac.be>]

Dear Prasenjit,

I would bet that your DDB file has to be updated (I guess you are  
trying to
reuse the DDB produced by ABINITv4.1). In particular, note that
 the release_notes of v4.2 mention, in the "WARNING" section :

A2. The pseudopotential section of the DDB now contains the "usepaw"
    variable.

It might be that the ability to read pre-4.2 version DDBs has been  
suppressed later.
Look at example DDBs for ABINITv5.2 provided in ~abinit/tests/*/ 
Refs . It is likely
that you will have only one line to add to your DDB to be able to  
reuse it.

Regards,
Xavier

On 03 Nov 2006, at 11:15, PRASENJIT GHOSH wrote:

> Dear Xavier,
>
> Thanks for your suggestion.
> I downloaded and compiled version 5.2.3 of abinit and tried using  
> 'anaddb'
> utility.
> But I am getting the following error message:
>
> inprep8 : BUG -
>   Error when reading the psp information
>   String=     znucl
>   Action : contact ABINIT group.
>
> .Delivered    0 WARNINGs and   0 COMMENTs to log file.
>
>  leave_new : decision taken to exit ...
>
> Even if I use the suitable binary, I get the same message.
>
> Any suggestion from you, F. Dortu and M. Veithen. or other users of  
> Abinit
> who have faced similar problem before is most welcome. Unfortunately I
> couldn't find any similar posting in the mailing list.
>
> With regards,
> Prasenjit.
>
> On Thu, November 2, 2006 18:46, Xavier Gonze said:
> > Dear Prasenjit Ghosh,
> >
> > eivec=4 was introduced precisely in v4.1 by F. Dortu and M. Veithen.
> > It might be that there is a bug related to its use. Note that v4.1
> > came out in May 2003, more than three years ago. This version
> > is not even mentioned anymore on the Web. Please, switch
> > to v5.2.3 . If there is a bug it might have been corrected for more
> > than three years ...
> >
> > Xavier
> >
> >
> > On 02 Nov 2006, at 11:37, PRASENJIT GHOSH wrote:
> >
> > > I am using 'anaddb' utility (version 4.1.4) to obtain the phonon
> > > dispersion for Te.
> > > In the input file for anaddb, if I use "eivec=4" flag, the phonon
> > > modes
> > > change considerably compared to a calculation done without using
> > > "eivec=4".
> > > I feel that using "eivec=4" shouldnot change the values of the  
> > > phonon
> > > frequencies. Can any one please help me out with the above mentioned
> > > problem?
> > >
> > > Following is my input file is as follows:
> > >
> > >  !Input file for the ifc code. Analysis of the Al DDB
> > >
> > > !Flags
> > >  ifcflag   1     ! Interatomic force constant flag
> > >
> > > !Effective charges
> > >      asr   1     ! Acoustic Sum Rule. 1 => imposed asymetrically
> > >
> > >  enunit   2
> > >  eivec  4
> > > !Interatomic force constant info
> > >   dipdip  0      ! Dipole-dipole interaction treatment
> > >   ifcana  1      ! Analysis of the IFCs
> > >   ifcout 20      ! Number of IFC's written in the output, per atom
> > >   natifc  3      ! Number of atoms in the cell for which ifc's are
> > > analysed
> > >    atifc  1 1 1      ! List of atoms
> > >
> > > !Wavevector grid number 1 (coarse grid, from DDB)
> > >   brav    4      ! Bravais Lattice : 1-S.C., 2-F.C., 3-B.C., 4-Hex.)
> > >   ngqpt   1  1  5   ! Monkhorst-Pack indices
> > >   nqshft  1         ! number of q-points in repeated basic q-cell
> > >   q1shft  0.0  0.0  0.0
> > >
> > > !Wavevector list number 1 (Reduced coordinates and normalization
> > > factor)
> > >
> > >   nph1l    3      ! number of phonons in list 1
> > >   qph1l   0.0  0.0  0.0    1.0   ! (Gamma point)
> > >           0.0  0.0  0.2    1.0
> > >           0.0  0.0  0.4    1.0
> > >
> > > With regards,
> > > Prasenjit.
> > >
> > > PRASENJIT GHOSH,
> > > Ph. D STUDENT,
> > > THEORETICAL SCIENCES UNIT,
> > > JAWAHARLAL NEHRU CENTRE,
> > > JAKKUR P. O.,
> > > BANGALORE - 560064,
> > > INDIA.
> > >
> > > PHONE:+91-80-22082835 (OFFICE)
> > >             +91 9880519401 (MOBILE)
>
>
> PRASENJIT GHOSH,
> Ph. D STUDENT,
> THEORETICAL SCIENCES UNIT,
> JAWAHARLAL NEHRU CENTRE,
> JAKKUR P. O.,
> BANGALORE - 560064,
> INDIA.
>
> PHONE:+91-80-22082835 (OFFICE)
>             +91 9880519401 (MOBILE)