[Pw_forum] ERROR IN PHONON CALCULATION.

[Alcantara Ortigoza, Marisol]

Thanks for replying,

No, the non-selfconsistent calculating finishes O.K., it is just that it
gives me warnings about convergecy and the forces are on the order of
300 Ry/au or only shows "*****" instead of a number. What is stopped is
the phonon calculation, I mean when ph.x is running to determine the
modes.

Thanks.

Marisol 

-----Original Message-----
From: pw_forum-admin at pwscf.org [mailto:pw_forum-admin at pwscf.org] On
Behalf Of Aritz Leonardo
Sent: Monday, March 07, 2005 12:15 PM
To: pw_forum at pwscf.org
Subject: Re: [Pw_forum] ERROR IN PHONON CALCULATION.


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.
>

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