[Pw_forum] Re: Different Gamma factors for Q-points in the same star

[Andrea Marini]

On Mon, 29 May 2006, Eyvaz Isaev wrote:

>> the results do  not change if I increase the
>> cutoff to 32 Ry and
>> use a 6 6 6 MP grid.
>>
> Actually 25 Ry should be enough. I think there is not
> too much difference between 4x4x4 and 6x6x6 k-grid (8,
> and 16 k-points including gamma-point). How about
> 12x12x12 or 16x16x16?

No better results. These are the .elph files using a 12 12 12 grid.

      0.25000000     0.75000000    -0.25000000      10       3
   0.271070E-05  0.427079E-05  0.734232E-05
      Gaussian Broadening:   0.100 Ry, ngauss=   1
      DOS =  2.626188 states/spin/Ry/Unit Cell at Ef=  8.283160 eV
      lambda( 1)=  0.1696   gamma=   12.48 GHz
      lambda( 2)=  0.1114   gamma=   12.91 GHz
      lambda( 3)=  0.1656   gamma=   33.01 GHz


      0.25000000    -0.25000000     0.75000000      10       3
   0.271070E-05  0.427086E-05  0.734185E-05
      Gaussian Broadening:   0.100 Ry, ngauss=   1
      DOS =  2.626188 states/spin/Ry/Unit Cell at Ef=  8.283160 eV
      lambda( 1)=  0.0859   gamma=    6.32 GHz
      lambda( 2)=  0.2025   gamma=   23.47 GHz
      lambda( 3)=  0.1435   gamma=   28.60 GHz

Thanks for your help

Andrea

--------------------------------------------------------------------------
                                Andrea MARINI

        Physics Department, University of Rome "Tor Vergata" (Italy)
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-- andrea.marini at roma2.infn.it - http://www.fisica.uniroma2.it/~marini/ --