[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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