The ABINIT Users Mailing List ( CLOSED )

[jean-francois.chabot@umontreal.ca]

Dear Aldo,

   my first guess will be to replace "rfdir2 1 0 0" by "rfdir2 1 1 1".
the file fileout_out_DS2_1WF15 is probably reliated to the electric field
pertubation in the direction y or z and i think it is required even if
your problem is symmetric.

I wish it would help you.

Jean-Francois

On Tue, 8 Apr 2003, Aldo Humberto Romero wrote:

>
> Dear Abinit users,
>
> I am doing a calculation for phonons at the Gamma point but I am finding
> a problem during my calculation. At a given moment, the program is
> asking for a Wavefunction whih does not exist!
>
> read the dot wavefunctions from file: fileout_out_DS2_1WF15
>
> My input files looks like:
>
> # Phonons at Gamma point points at 0 GPa
>      ndtset 3
>      rfasr  2
> #Ground state calculation
>   kptopt1   1
>   tolvrs1   1.0d-18
>     iscf1   5
> #Response Function calculation : d/dk
>   rfelfd2   2
>    rfdir2   1 0 0
>     nqpt2   1
>      qpt2   0.0 0.0 0.0
>   getwfk2   -1
>   kptopt2   2
>     iscf2  -3
>   tolwfr2   1.0d-22
> #Response Function calculation : electric field perturbation and phonons
>   rfphon3   1
>  rfatpol3   1 2
>   rfelfd3   3
>    rfdir3   1 1 1
>     nqpt3   1
>      qpt3   0.0 0.0 0.0
>   getwfk3  -2
>   getddk3  -1
>   kptopt3   2
>   tolvrs3   1.0d-8
>     iscf3   5
>
>
> Any suggestion would be greatly appreciated!
>
> Thanks
>
> -aldo.
>
> -------------------------------------------------------------------------
> Prof. Aldo Humberto Romero
> IPICyT
> Advanced Materials Department
> Av. Venustiano Carranza 2425-A,
> 78270 San Luis Potosi, SLP, Mexico
>
> email:  aldo@ipicyt.edu.mx
> Phone:  (52)-444-8-33-54-11
> Fax:    (52)-444-8-33-54-12
> http://www.ipicyt.edu.mx/