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[verstraete@pcpm.ucl.ac.be]

Hello Aldo:

your DTSET 3 asks for all directions of rf, and DS2 only gets the ddk for 
idir=1, and I'm not sure it does so for all atoms.

add 
    rfdir2   1 1 1
  rfatpol2   1 2

M


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/
> 
> 

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Matthieu Verstraete               mailto:verstraete@pcpm.ucl.ac.be 
PCPM, Boltzmann, pl. Croix du Sud, 1            tel: 010/ 47 86 81
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