[Pw_forum] ERROR IN PHONON CALCULATION.

[Aritz Leonardo]

Hi!

Does the program stop when the non-selfconsistent calculation is running?

Alcantara Ortigoza, Marisol wrote:

> Hi everybody,
>
> I've been trying to calculate phonon frequencies in Cu100 at M point 
> (using 18 atoms). I first did the self-consistent calculation using 
> the relaxed postions of the surface, then a non-self consistent 
> calculation using calculation = 'phonon' and specifying the q-vector 
> in &PHONONS, at this point I got extremely high or even undefined ( 
> ***** ) forces, previously the results showed a warning saying "  1 
> eigenvalues not converged ". Anyway, I went on with the phonon 
> calculation, this is my script:
>
> Phonons of Cu at M
>  &inputph
>   tr2_ph=1.0d-12,
>   prefix='cu100',
>   epsil=.false.,
>   alpha_mix(1) = 0.3
>   amass(1)=63.546,
>   outdir='/home/ac/akara/scratch/alcantara/cu100ggaphG/tmpM/',
>   fildyn='cu100.dynM'
>  /
> 1.0 0.0 0.0
>
> -----------------------------------------------------------
>
> The output file, after finding the irreducible representattions of the 
> atomic displacements shows this error and kills the calculation:
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 
>
>      from davcio : error #        20
>      i/o error in davcio
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 
>
>
>      stopping ...
>      stopping ...
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 
>
>      from davcio : error #        20
>      i/o error in davcio
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 
>
>
>      stopping ...
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 
>
>      from davcio : error #        20
>      i/o error in davcio
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 
>
>
>      stopping ...
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 
>
>      from davcio : error #        20
>      i/o error in davcio
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 
>
>
>      stopping ...
> Killed
> Killed
> Killed
> Killed
> Killed
>
> ------------------------------------------------------------------------------------ 
>
>
> Could anyone please help me with this problem. I do not understand 
> what is going on. I had no trouble when calculating phonons at the 
> gamma point.
>
> Thank you very much.
>
> Marisol Alcantara Ortigoza.
>