The ABINIT Users Mailing List ( CLOSED )

[Sanjeev Kumar Gupta <skgupta.physics@gmail.com>]

== DATASET 14 ==================================================================

  

 Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):

 R(1)=  0.0000000  5.2250000  5.2250000  G(1)= -0.0956938  0.0956938  0.0956938

 R(2)=  5.2250000  0.0000000  5.2250000  G(2)=  0.0956938 -0.0956938  0.0956938

 R(3)=  5.2250000  5.2250000  0.0000000  G(3)=  0.0956938  0.0956938 -0.0956938

 Unit cell volume ucvol=  2.8529153E+02 bohr^3

 Angles (23,13,12)=  6.00000000E+01  6.00000000E+01  6.00000000E+01 degrees

 

  getcut: wavevector=  0.0000  0.0000  0.0000  ngfft=  48  48  48

         ecut(hartree)=     50.000   => boxcut(ratio)=   2.04075

 

 

Cartesian components of stress tensor (hartree/bohr^3)

  sigma(1 1)=  8.32143159E-06  sigma(3 2)=  0.00000000E+00

  sigma(2 2)=  8.32143159E-06  sigma(3 1)=  0.00000000E+00

  sigma(3 3)=  8.32143159E-06  sigma(2 1)=  0.00000000E+00

 

 

-Cartesian components of stress tensor (GPa)         [Pressure= -2.4482E-01 GPa]

- sigma(1 1)=  2.44824938E-01  sigma(3 2)=  0.00000000E+00

- sigma(2 2)=  2.44824938E-01  sigma(3 1)=  0.00000000E+00

- sigma(3 3)=  2.44824938E-01  sigma(2 1)=  0.00000000E+00

 

 

================================================================================

== DATASET 15 ==================================================================

 

 

 Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):

 R(1)=  0.0000000  5.2500000  5.2500000  G(1)= -0.0952381  0.0952381  0.0952381

 R(2)=  5.2500000  0.0000000  5.2500000  G(2)=  0.0952381 -0.0952381  0.0952381

 R(3)=  5.2500000  5.2500000  0.0000000  G(3)=  0.0952381  0.0952381 -0.0952381

 Unit cell volume ucvol=  2.8940625E+02 bohr^3

 Angles (23,13,12)=  6.00000000E+01  6.00000000E+01  6.00000000E+01 degrees

 

 getcut: wavevector=  0.0000  0.0000  0.0000  ngfft=  48  48  48

         ecut(hartree)=     50.000   => boxcut(ratio)=   2.03103

 

 

 

One thing more, when we plot the phonon dispersion curve for full BZ using anaddb code, then we got positive frequencies at gamma point but in phonon dispersion curve, we did not see any LO-TO separation, what will be reason?, One more, our frequencies are less in magnitude around 30 cm-1 less at gamma point as compared to experimental.

 

At gamma, i got around 342 cm-1, but expt. is 365 cm-1 ..

 

Your suggestion is welcomed.

kind regards

sanjeev

Kind

2009/9/11 Anglade Pierre-Matthieu <anglade@gmail.com>

> What is the final stress?

Pressure= -8.5022E-01 GPa.


--
Pierre-Matthieu Anglade

-- 
S. K. Gupta
PhD Candidate,
Dept. of Physics, Bhavnagar University.
Bhavnagar, 364 022., Gujarat, India.