[Pw_forum] Germanuim [0qq] problem ....

xhongjun xhongjun at mail.ustc.edu.cn
Mon Sep 1 15:51:08 CEST 2003


Dear sprokuda:
   I have tried you input file and it runs well.
The result is :
      Diagonalizing the dynamical matrix

      q = (    0.000000000   0.100000000   0.100000000 )

  **************************************************************************
      omega( 1) =       0.728644 [THz] =      24.305102 [cm-1]
      omega( 2) =       0.899357 [THz] =      29.999510 [cm-1]
      omega( 3) =       1.296939 [THz] =      43.261503 [cm-1]
      omega( 4) =       8.777482 [THz] =     292.787245 [cm-1]
      omega( 5) =       8.797850 [THz] =     293.466635 [cm-1]
      omega( 6) =       8.798618 [THz] =     293.492246 [cm-1]
  **************************************************************************
But I don't know why such problem occur in your case.
Good luck.

sprokuda at dnk.ru wrote:
> Dear Paolo ,
> Recieved your advise  about "tmp_dir" and "outdir" I've replaced the
> first with the second. But it didn't help - the problem is the same.
> But tell me - how it could be that the same input script works for Si,
> but it doesn't for Ge, while this structures are very similar?
> Best wishes, Prokudaylo Sergey.
> 
> 
>>Trying to run the examples I got "FORTRAN STOP 2" error message in
>>example2, in single mode calculations - what could it be and why ?
> 
> 
> it could be anything: fortran stop 2 means that fortran execution
> stopped with error 2 (whatever it means). For me, your scripts
> stops because of an obsolete variable name in a namelist
> ("tmp_dir" instead of "outdir").
> 
> 
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