[QE-users] Recovering ph.x calculation

Luiz Gustavo Davanse da Silveira lgsilveira at fisica.ufpr.br
Wed Jul 1 19:58:10 CEST 2020


Dear QE users,

I am performing phonon density of states and phonon dispersion
calculation, but after some days running the first representation for the
4th q-point didn't converge and the calculation stopped. I tried to resume
the calculation including recover = .true., low_directory_check = .true.
and reducing alpha_mix(1) in the input file but got the following error:

Error in routine check_initial_status (1):
recover file found, change in start_q not allowed

Does anyone know how to solve this?

The complete input can be found bellow:

phonon calculation.
&inputph
  outdir = './outdir'
  prefix = 'niti',
  alpha_mix(1) = 0.4
  recover = .true.
  low_directory_check = .true.
  tr2_ph = 1.0d-14
  ldisp = .true.
  nq1 = 4, nq2 = 4, nq3 = 4
  fildyn = 'niti.dyn'
/

Best regards,
Luiz G. D. Silveira
UFPR - Brazil



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