[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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