[Pw_forum] Ph.x cannot convergence in 100 step

[LEUNG Clarence]

Dear All,


I want to use ph.x to calculate the ZPE of my system. But ph.x can not reach convergence.

My system has about 100 atom. and I use 'nat_todo' to choose the subset of atoms to be used in the linear response calculation.


This is my input file of SCF and Ph.x


&CONTROL
  etot_conv_thr = 1.0D-5 ,
  forc_conv_thr = 1.0D-4 ,
/
&SYSTEM
  nat=64,
  ntyp=3,
  ecutwfc=55,
  ecutrho=440,
  input_dft='pbe',
  occupations='smearing',
  smearing='gaussian',
  degauss=0.005d0,
  nosym = .true. ,
/
&ELECTRONS
  conv_thr=1d-06,
  mixing_beta=0.1d0,
  electron_maxstep = 1000 ,
  mixing_mode = 'local-TF' ,
/
&IONS
  ion_dynamics = 'bfgs',
  bfgs_ndim = 3 ,
/
K_POINTS {automatic}
  3 3 1 0 0 0


&INPUTPH
    tr2_ph = 1d-10 ,
    ldisp = .true. ,
    lraman = .false. ,
    epsil=.false.,
    trans=.true.,
    asr=.true.
    nq1 = 2 ,
    nq2 = 2 ,
    nq3 = 2 ,
    nat_todo = 1 ,
    alpha_mix(1) = 0.1,
/
64


Many thanks.

Clarence
City University of Hong Kong







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