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["waigen zhang" <waigen.zhang@gmail.com>]

Here is the phonon frequencies
 Phonon frequencies in cm-1    :
- -1.442113E+01 -1.213495E+00  2.006453E+01  5.531479E+01  6.109477E+01
-  1.030045E+02  1.150768E+02  1.262484E+02  1.269884E+02  1.285814E+02
-  
1.315407E+02  1.470397E+02  1.821508E+02  2.034038E+02  2.063509E+02
-  2.089447E+02  2.721687E+02  2.978597E+02  3.936975E+02  4.130498E+02
-  4.956440E+02  5.087017E+02  6.300626E+02  6.322588E+02  6.639738E+02
-  6.766159E+02  7.507877E+02  7.527119E+02  9.749146E+02  9.766028E+02
-  1.092996E+03  1.143592E+03  1.236258E+03  1.267729E+03  1.826008E+03
-  1.841572E+03
Thanks for your time.

WG.Zhang

On 6/13/07, waigen zhang <waigen.zhang@gmail.com> wrote:

Dear Dr.Hamann,
Firstly,I really appreciate your reply and helpful suggestion.
Secondly,the reference for my calculation is not PRL paper.It's a newly published in PRB.
I did the full optimization and the final force and stress are
cartesian forces (hartree/bohr) at end:
    1      0.00000664150625     0.00000000000000    -0.00000403992560
    2     -0.00000664150625     0.00000000000000     0.00000403992560
    3      0.00000086084823     0.00000000000000    -0.00000208491400
    4     -0.00000086084823     0.00000000000000     0.00000208491400
    5      0.00000233402351     0.00000000000000    -0.00000836876376
    6     -0.00000233402351     0.00000000000000      0.00000836876376
    7     -0.00001010773023     0.00000000000000    -0.00000045023782
    8      0.00001010773023     0.00000000000000     0.00000045023782
    9      0.00000776604258     0.00000017225893     0.00000188550488
   10     -0.00000776604258    -0.00000017225893    -0.00000188550488
   11     -0.00000776604258     0.00000017225893    -0.00000188550488
   12      0.00000776604258    -0.00000017225893     0.00000188550488
and 
Cartesian components of stress tensor (hartree/bohr^3)
  sigma(1 1)= -5.14340979E-08  sigma(3 2)=  0.00000000E+00
  sigma(2 2)=  1.97972850E-08  sigma(3 1)= -1.73487656E-08
  sigma(3 3)=  9.51546428E-09   sigma(2 1)=  0.00000000E+00

I guess the relaxation is good enough,right?
My biggest concern is that can I use ABINIT to finish these calculation?Since there is no much reference to compare, I really want to know if the results are trustable or not?

Regards,
W.G.Zhang

On 6/12/07, D. R. Hamann < drhamann@mat-simresearch.com> wrote:

Correction:  (NO)+(NO3)-

--
D. R. Hamann
Mat-Sim Research LLC    | Deptartment of Physics
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email: drhamann@mat-simresearch.com