[Pw_forum] NaN in Phonon

[Ezad Shojaee]

hi
dear Mr. Giannozzi , this is my input file for ph.x :

&inputph
  tr2_ph=1.0d-12,
  prefix='...',
  ldisp=.true.,
  nq1=4, nq2=4, nq3=4
  amass(1)=...,
  amass(2)=...,
  outdir='....',
  fildyn='....',
  recover=.true.
/

in my case , in the 10th point in the grid , there are 18 irriducable 
representations and the code gave NaN in the 15th  representation in the 
first iteration, then continued the 16-17-18th  representations  and 
converged normally  so  this is where it seems to be in a round :

Representation # 18 mode #  18

     Self-consistent Calculation

      iter #  12 total cpu time :  1952.6 secs   av.it.:   1.0
      thresh= 0.405E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.164E-12

     End of self-consistent calculation

     Convergence has been achieved

     Number of q in the star =    4
     List of q in the star:
          1   0.500000000   0.000000000   0.000000000
          2  -0.500000000   0.000000000   0.000000000
          3   0.000000000   0.500000000   0.000000000
          4   0.000000000  -0.500000000   0.000000000




what's your opinion ?

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