[Pw_forum] Electron-phonon: lambda zero

dt331 at bath.ac.uk dt331 at bath.ac.uk
Tue Dec 18 10:26:48 CET 2012


Dear All,

I am running the latest QE 5.02 and am having trouble with electron  
phonon coefficients. They are all coming out as zero. I am attempting  
to reproduce results for LaFeAsO. I did the following:

1) Relaxed the structure with a k-point 8x8x4 grid
2) Ran an SCF on a k-point 16x16x8 grid with la2F=.true.
3) Ran a second SCF calculation with a k-point 8x8x4 grid without la2F=.true.
4) Ran a phonon calculation with Q-point at Gamma and input file:
phonons of LaFeAsO
  &inputph
   electron_phonon='interpolated'
   tr2_ph=1.0d-20,
   ldisp=.true.,
   nq1=1, nq2=1, nq3=1
   prefix='GGAExpLatt_Ec40',
   outdir='./scratch/'
   fildyn='GGAExpLatt_Ec40.dyn',
  /

But then the output file gives only zero for lambda:

      electron-phonon interaction  ...

      Gaussian Broadening:   0.005 Ry, ngauss=   0
      DOS = 27.187751 states/spin/Ry/Unit Cell at Ef= 11.694141 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

What is the problem with my method?

Many thanks,
David Tompsett.




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