[QE-users] Phonon calculation error.

[Gulshan Kumar]

Hi everyone,

I am getting the error in phonon calculation:

     kpoint  54 ibnd  81 solve_linter: root not converged        NaN

     Pert. #  1: Fermi energy shift (Ry) =            NaN            NaN

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine broyden (1):
     factorization
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...

My input file is :


&inputph
  prefix = 'a1'
  amass(1) = 26.982
  amass(2) = 9.012
  amass(3) = 1.008
  amass(4) = 15.999
  amass(5) = 28.085
  outdir = './pwscf_out/'
  fildyn = 'phonon.dyn'
  trans = .true.
  ldisp = .true.
  nq1 = 6
  nq2 = 6
  nq3 = 6
  start_q = 1
  last_q = 1
  tr2_ph = 1.0d-14
  alpha_mix(1) = 0.7
  alpha_mix(2) = 0.3
  diagonalization = 'david'
/
0.0 0.0 0.0

my k points in input file are :

*6 6 6 1 1 1*
Thank you for the help
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