[Pw_forum] Error in phonon calculations

[Deepashri Saraf]

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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