[Pw_forum] Error in phonon calculations
Deepashri Saraf
deepashri.saraf at gmail.com
Tue Jan 8 10:50:09 CET 2013
Dear QE users,
I am performing phonon calculations with the q-mesh of 2x2x1, for a
semiconductor surface (vacuum in z-direction). I am running the job
parallely on a stand alone machine with 12 processors. But the job gets
killed with following error,
Representation # 1 mode # 1
Self-consistent Calculation
Pert. # 1: Fermi energy shift (Ry) = NaN NaN
iter # 1 total cpu time : 1938.8 secs av.it.: 4.5
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = NaN
kpoint 1 ibnd 109 solve_linter: root not converged NaN
kpoint 2 ibnd 109 solve_linter: root not converged NaN
kpoint 3 ibnd 109 solve_linter: root not converged NaN
kpoint 4 ibnd 109 solve_linter: root not converged NaN
kpoint 5 ibnd 109 solve_linter: root not converged NaN
kpoint 6 ibnd 109 solve_linter: root not converged NaN
kpoint 7 ibnd 109 solve_linter: root not converged NaN
kpoint 8 ibnd 109 solve_linter: root not converged NaN
kpoint 9 ibnd 109 solve_linter: root not converged NaN
kpoint 10 ibnd 109 solve_linter: root not converged NaN
Pert. # 1: Fermi energy shift (Ry) = NaN NaN
iter # 2 total cpu time : 5308.2 secs av.it.: 200.0
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = NaN
kpoint 1 ibnd 109 solve_linter: root not converged NaN
kpoint 2 ibnd 109 solve_linter: root not converged NaN
kpoint 3 ibnd 109 solve_linter: root not converged NaN
kpoint 4 ibnd 109 solve_linter: root not converged NaN
kpoint 5 ibnd 109 solve_linter: root not converged NaN
kpoint 6 ibnd 109 solve_linter: root not converged NaN
kpoint 7 ibnd 109 solve_linter: root not converged NaN
kpoint 8 ibnd 109 solve_linter: root not converged NaN
kpoint 9 ibnd 109 solve_linter: root not converged NaN
kpoint 10 ibnd 109 solve_linter: root not converged NaN
Pert. # 1: Fermi energy shift (Ry) = NaN NaN
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from broyden : error # 1
factorization
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
I get the same error for the calculations on Gamma-point. I have tried
using QE-4.3.2 as well as QE-5.0.2, but the error persists. Can anybody
please tell me the possible source of error?
--
DAS
University of Pune
India
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