[Pw_forum] Wrong frequencies on STO phonons

["Alejandro Rébola"]

Dear Paolo,

I'm running the very same files on NERSC, using espresso 4.3.2 and what
I'm getting is:

     q = (    0.000000000   0.000000000   0.000000000 )

 **************************************************************************
     omega( 1) =       1.870681 [THz] =      62.399610 [cm-1]
     omega( 2) =       1.870681 [THz] =      62.399610 [cm-1]
     omega( 3) =       1.870681 [THz] =      62.399610 [cm-1]
     omega( 4) =       5.059448 [THz] =     168.766153 [cm-1]
     omega( 5) =       5.059448 [THz] =     168.766153 [cm-1]
     omega( 6) =       5.059448 [THz] =     168.766153 [cm-1]
     omega( 7) =      13.443974 [THz] =     448.445682 [cm-1]
     omega( 8) =      13.443974 [THz] =     448.445682 [cm-1]
     omega( 9) =      13.443974 [THz] =     448.445682 [cm-1]
     omega(10) =      15.080555 [THz] =     503.036525 [cm-1]
     omega(11) =      15.080555 [THz] =     503.036525 [cm-1]
     omega(12) =      15.080555 [THz] =     503.036525 [cm-1]
     omega(13) =      24.678193 [THz] =     823.181378 [cm-1]
     omega(14) =      24.678193 [THz] =     823.181378 [cm-1]
     omega(15) =      24.678193 [THz] =     823.181378 [cm-1]
 **************************************************************************

and

  q = (    0.000000000   0.000000000  -0.503050699 )

 **************************************************************************
     omega( 1) =     -24.105192 [THz] =    -804.068008 [cm-1]
     omega( 2) =     -24.105192 [THz] =    -804.068008 [cm-1]
     omega( 3) =     -19.909346 [THz] =    -664.108704 [cm-1]
     omega( 4) =     -19.397058 [THz] =    -647.020510 [cm-1]
     omega( 5) =     -19.397058 [THz] =    -647.020510 [cm-1]
     omega( 6) =     -19.039025 [THz] =    -635.077723 [cm-1]
     omega( 7) =     -19.039025 [THz] =    -635.077723 [cm-1]
     omega( 8) =     -17.793909 [THz] =    -593.544859 [cm-1]
     omega( 9) =     -16.687081 [THz] =    -556.624792 [cm-1]
     omega(10) =       3.226165 [THz] =     107.613980 [cm-1]
     omega(11) =       3.226165 [THz] =     107.613980 [cm-1]
     omega(12) =       6.085719 [THz] =     202.999094 [cm-1]
     omega(13) =      22.949446 [THz] =     765.516222 [cm-1]
     omega(14) =      22.949446 [THz] =     765.516222 [cm-1]
     omega(15) =      26.130802 [THz] =     871.635519 [cm-1]
 **************************************************************************

 q = (    0.000000000  -0.503050699  -0.503050699 )

 **************************************************************************
     omega( 1) =     -23.321490 [THz] =    -777.921187 [cm-1]
     omega( 2) =     -22.376404 [THz] =    -746.396502 [cm-1]
     omega( 3) =     -21.599094 [THz] =    -720.468209 [cm-1]
     omega( 4) =     -19.451780 [THz] =    -648.841548 [cm-1]
     omega( 5) =     -19.451780 [THz] =    -648.841548 [cm-1]
     omega( 6) =     -19.276782 [THz] =    -643.004218 [cm-1]
     omega( 7) =     -19.276782 [THz] =    -643.004218 [cm-1]
     omega( 8) =     -16.339999 [THz] =    -545.043709 [cm-1]
     omega( 9) =     -14.170749 [THz] =    -472.685312 [cm-1]
     omega(10) =       3.166941 [THz] =     105.637772 [cm-1]
     omega(11) =       4.376655 [THz] =     145.989511 [cm-1]
     omega(12) =       4.376655 [THz] =     145.989511 [cm-1]
     omega(13) =      22.999526 [THz] =     767.181612 [cm-1]
     omega(14) =      25.783909 [THz] =     860.058618 [cm-1]
     omega(15) =      25.783909 [THz] =     860.058618 [cm-1]
 **************************************************************************


I'm also getting:

 Dielectric constant in cartesian axis

          (******************       0.000000000       0.000000000 )
          (       0.000000000******************       0.000000000 )
          (       0.000000000       0.000000000****************** )

which looks weird. I have no idea what is going on or why I'm not getting
the same results as you by using the very same files.
Thank you in advance for you help,

Alejandro


On Fri, July 20, 2012 6:48 am, Paolo Giannozzi wrote:
> On Fri, 2012-07-20 at 04:27 -0500, "Alejandro Rébola" wrote:
>
>> The problem is that I'm obtaining mostly negative frequencies
>
> "mostly"? I see 3 negative frequencies at Gamma, 2 at (0,0,0.0503)
>
> P.
> --
> Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
>
>
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