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[Physics fany <physicsfany@yahoo.com>]

Dear abinit users,

 

I have two questions about running the optimization input files, which I hope you will kindly answer me:

 

1. In the enclosed input file I have used fhi pseuodos to run the optimization, but it takes alot of time and in the second iteration it plays with tolmxf. I means all the time it rises, then falls and it does not converge! Please let me know if I have made a mistake in the input variables.

 

2. I have used the same procedure for LDA and I have checked the  optimized results with the articles they were correct, but in calculating the elastic properties, I have got the following results, how does it happen when the optimized parameters are in accordance with previous jobs?

 

I am really in need of your help.

Best wishes,

Helen

 

  Phonon wavevector (reduced coordinates) :  0.00000  0.00000  0.00000
 Phonon energies in Hartree :
  -6.884469E-06 -5.911835E-06 -3.747961E-06  4.135484E-04  4.135629E-04
   1.190610E-03  1.777910E-03  1.864604E-03  1.864607E-03  2.006282E-03
   2.006285E-03  2.514609E-03
 Phonon frequencies in cm-1    :
- -1.510966E+00 -1.297498E+00 -8.225825E-01  9.076339E+01  9.076656E+01
-  2.613087E+02  3.902061E+02  4.092333E+02  4.092340E+02  4.403281E+02
-  4.403288E+02  5.518928E+02
 
  Phonon at Gamma, with non-analyticity in the
  direction (cartesian coordinates)  1.00000  0.00000  0.00000
 Phonon energies in Hartree :
  -6.760395E-06 -4.816496E-06 -3.744801E-06  4.135484E-04  4.135629E-04
   1.190610E-03  1.777910E-03  1.864606E-03  2.006282E-03  2.006285E-03
   2.502690E-03  2.514609E-03
 Phonon frequencies in cm-1    :
- -1.483735E+00 -1.057099E+00 -8.218887E-01  9.076339E+01  9.076656E+01
-  2.613087E+02  3.902061E+02  4.092338E+02  4.403281E+02  4.403288E+02
-  5.492770E+02  5.518928E+02
 
  Phonon at Gamma, with non-analyticity in the
  direction (cartesian coordinates)  0.00000  1.00000  0.00000
 Phonon energies in Hartree :
  -6.398918E-06 -5.305690E-06 -3.721346E-06  4.135484E-04  4.135629E-04
   1.190610E-03  1.777910E-03  1.864605E-03  2.006282E-03  2.006285E-03
   2.502692E-03  2.514609E-03
 Phonon frequencies in cm-1    :
- -1.404400E+00 -1.164464E+00 -8.167410E-01  9.076339E+01  9.076656E+01
-  2.613087E+02  3.902061E+02  4.092334E+02  4.403281E+02  4.403288E+02
-  5.492773E+02  5.518928E+02
 
  Phonon at Gamma, with non-analyticity in the
  direction (cartesian coordinates)  0.00000  0.00000  1.00000
 Phonon energies in Hartree :
  -6.881089E-06 -5.911643E-06 -2.717782E-06  4.135484E-04  4.135629E-04
   1.190610E-03  1.864604E-03  1.864607E-03  2.006282E-03  2.006285E-03
   2.514609E-03  2.544164E-03
 Phonon frequencies in cm-1    :
- -1.510225E+00 -1.297456E+00 -5.964842E-01  9.076339E+01  9.076656E+01
-  2.613087E+02  4.092333E+02  4.092340E+02  4.403281E+02  4.403288E+02
-  5.518928E+02  5.583795E+02

Attachment: t11.doc
Description: MS-Word document