[Pw_forum] Restart electron-phonon calculation

dt331 at bath.ac.uk dt331 at bath.ac.uk
Tue Jan 29 22:41:22 CET 2013


Dear All,

Is it possible to restart an electron-phonon calculation with ph.x if  
it has been interrupted? I tried to restart with "restart = .true." in  
my input file, but the results don't make sense as detailed below. I  
have a 12hr queue limit on my machine and can not finish the  
calculation in that time!

In the output from the initial run of ph.x I get for the  
electron-phonon coefficients:
      electron-phonon interaction  ...

      Gaussian Broadening:   0.005 Ry, ngauss=   0
      DOS = 27.181314 states/spin/Ry/Unit Cell at Ef= 11.694130 eV
      lambda( 1)=  0.0000   gamma=    0.00 GHz
      lambda( 2)=  0.0000   gamma=    0.00 GHz
      lambda( 3)=  0.0000   gamma=    0.00 GHz
      lambda( 4)=  0.0010   gamma=    0.08 GHz
      lambda( 5)=  0.0010   gamma=    0.09 GHz
      lambda( 6)=  0.0036   gamma=    0.55 GHz
      lambda( 7)=  0.0052   gamma=    1.53 GHz
      lambda( 8)=  0.0056   gamma=    1.64 GHz
      lambda( 9)=  0.0984   gamma=   44.47 GHz
      lambda(10)=  0.1001   gamma=   45.25 GHz
      lambda(11)=  0.1450   gamma=  109.88 GHz
      lambda(12)=  0.7017   gamma=  673.94 GHz
      lambda(13)=  0.0875   gamma=   93.62 GHz
      lambda(14)=  0.0341   gamma=   52.17 GHz
      lambda(15)=  0.0024   gamma=    4.08 GHz


After restarting with "restart = .true." I get the following for the  
same q-point:
      electron-phonon interaction  ...

      Gaussian Broadening:   0.005 Ry, ngauss=   0
      DOS = 27.181314 states/spin/Ry/Unit Cell at Ef= 11.694130 eV
      lambda( 1)=  0.0000   gamma=    0.00 GHz
      lambda( 2)=  0.0000   gamma=    0.00 GHz
      lambda( 3)=  0.0000   gamma=    0.00 GHz
      lambda( 4)=  0.0000   gamma=    0.00 GHz
      lambda( 5)=  0.0000   gamma=    0.00 GHz
      lambda( 6)=  0.0000   gamma=    0.00 GHz
      lambda( 7)=  0.0000   gamma=    0.00 GHz
      lambda( 8)=  0.0000   gamma=    0.00 GHz
      lambda( 9)=  0.0000   gamma=    0.00 GHz
      lambda(10)=  0.0000   gamma=    0.00 GHz
      lambda(11)=  0.0000   gamma=    0.00 GHz
      lambda(12)=  0.0000   gamma=    0.00 GHz
      lambda(13)=  0.0000   gamma=    0.00 GHz
      lambda(14)=  0.0000   gamma=    0.00 GHz
      lambda(15)=  0.0000   gamma=    0.00 GHz

Clearly the results are different. How can I complete this calculation  
successfully?

Many thanks,
David Tompsett.




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