[Pw_forum] ERROR IN PHONON CALCULATION.

[Alcantara Ortigoza, Marisol]

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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