[QE-users] Electric Fields Calculation doesn't converge

[LEUNG Clarence]

Dear QE users,

Recently, I want to calculate Raman spectra by ph.x. However, the  Electric Fields Calculation doesn't converge in 100 step.

The input file as follows ,

&INPUTPH

  tr2_ph = 1.0d-16 ,
  ldisp = .true. ,
  lraman = .true. ,
  fildyn = '2-3.dyn' ,
  fildrho = '2-3.drho' ,
  epsil=.false.,
  trans=.true.,
  asr=.true.
  nq1 = 1 ,
  nq2 = 1 ,
  nq3 = 1 ,
  recover = .false.,
/

In addition, it is found that  occupations in scf must be set as fixed.  However, there is an error in scf when the number of electron of one system is odd. So how to solve it?

Many thanks.
LIANG Xiongyi
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