[Pw_forum] phonon life calculation (third-order expansion coefficients) ?

[penghua8503]

Dear All,

I use d3.x in PWscf to calculate  phonon life of Si. But I do not understand the results of it. I want to know which data is related to the phonon life. The data below is in the si.anh_G and si.d3G.out. what do the datas stand for?

 

 

Derivative of the force constants(si.anh_G)
                                                                           
  1    2  2 10.2000000  0.0000000  0.0000000  0.0000000  0.0000000  0.0000000
           1  'Si '    28.0860000000000     
    1    1      0.0000000      0.0000000      0.0000000
    2    1      0.2500000      0.2500000      0.2500000

     Third derivative in cartesian axes

     q = (    0.000000000   0.000000000   0.000000000 ) 


            modo:    1

  1  1
     -0.194289029309E-15      0.000000000000E+00     -0.124900090270E-15
      0.000000000000E+00     -0.416333634234E-16      0.000000000000E+00
     -0.832667268469E-16      0.000000000000E+00      0.693889390391E-16
      0.000000000000E+00      0.383186572412E+00      0.000000000000E+00
     -0.971445146547E-16      0.000000000000E+00      0.383186572412E+00
      0.000000000000E+00      0.138777878078E-16      0.000000000000E+00
  1  2
      0.000000000000E+00      0.000000000000E+00      0.000000000000E+00
      0.000000000000E+00      0.000000000000E+00      0.000000000000E+00
     -0.277555756156E-16      0.000000000000E+00      0.000000000000E+00
      0.000000000000E+00     -0.385633147861E+00      0.000000000000E+00
      0.000000000000E+00      0.000000000000E+00     -0.385633147861E+00
      0.000000000000E+00      0.000000000000E+00      0.000000000000E+00
  2  1
     -0.416333634234E-16      0.000000000000E+00      0.277555756156E-16
      0.000000000000E+00      0.277555756156E-16      0.000000000000E+00
     -0.555111512313E-16      0.000000000000E+00      0.832667268469E-16
      0.000000000000E+00     -0.385633147861E+00      0.000000000000E+00
     -0.111022302463E-15      0.000000000000E+00     -0.385633147861E+00
      0.000000000000E+00     -0.277555756156E-16      0.000000000000E+00
  2  2
      0.277555756156E-16      0.000000000000E+00     -0.416333634234E-16
      0.000000000000E+00      0.416333634234E-16      0.000000000000E+00
     -0.277555756156E-16      0.000000000000E+00     -0.693889390391E-16
      0.000000000000E+00      0.385633147861E+00      0.000000000000E+00
      0.277555756156E-16      0.000000000000E+00      0.385633147861E+00
      0.000000000000E+00      0.416333634234E-16      0.000000000000E+00

            modo:    2

       ..........

       ..........

 

********************************

Calculating the matrix elements <psi |d^2 v |dpsi>   (si.d3G.out)

     calling drhod2v
           1
  0.000000  0.000000    0.000000  0.000000    0.650919  0.000000
  0.000000  0.000000    0.000000  0.000000    0.325460  0.000000
  0.650919  0.000000    0.325460  0.000000    0.000000  0.000000
           2
  0.000000  0.000000    0.000000  0.000000    0.650919  0.000000
  0.000000  0.000000    0.000000  0.000000    0.325460  0.000000
  0.650919  0.000000    0.325460  0.000000    0.000000  0.000000
           1
  0.000000  0.000000    0.727750  0.000000    0.000000  0.000000
  0.727750  0.000000    0.000000  0.000000    0.000000  0.000000
  0.000000  0.000000    0.000000  0.000000    0.000000  0.000000
           2
  0.000000  0.000000    0.727750  0.000000    0.000000  0.000000
  0.727750  0.000000    0.000000  0.000000    0.000000  0.000000
  0.000000  0.000000    0.000000  0.000000    0.000000  0.000000

  .....

  .....

 

I really appreciate your help. Best wishes for you!

Thank you.

 

 

 

 

Hua PENG

People' Republic of China

penghua8503 at 163.com


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