[Pw_forum] Fwd: phonon

[Rohollah Zare]

Dear all,

I am trying to calculate phonon frequencies for a ternary compound with
pnma space group.

This is the dyn0 file:

   4   6   2
  24
   0.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
   0.286346548372504E-07   0.000000000000000E+00  -0.264947969115102E+00
   0.000000000000000E+00   0.285279951552526E+00   0.000000000000000E+00
   0.286346548372504E-07   0.285279951552526E+00  -0.264947969115102E+00
   0.000000000000000E+00   0.570559903105052E+00   0.000000000000000E+00
   0.286346548372504E-07   0.570559903105052E+00  -0.264947969115102E+00
   0.000000000000000E+00  -0.855839854657579E+00   0.000000000000000E+00
   0.286346548372504E-07  -0.855839854657579E+00  -0.264947969115102E+00
   0.278547735404513E+00   0.000000000000000E+00   0.222877983527052E-07
   0.278547764039168E+00   0.000000000000000E+00  -0.264947946827304E+00
   0.278547735404513E+00   0.285279951552526E+00   0.222877983527052E-07
   0.278547764039168E+00   0.285279951552526E+00  -0.264947946827304E+00
   0.278547735404513E+00   0.570559903105052E+00   0.222877983527052E-07
   0.278547764039168E+00   0.570559903105052E+00  -0.264947946827304E+00
   0.278547735404513E+00  -0.855839854657579E+00   0.222877983527052E-07
   0.278547764039168E+00  -0.855839854657579E+00  -0.264947946827304E+00
  -0.557095470809026E+00   0.000000000000000E+00  -0.445755967054105E-07
  -0.557095442174371E+00   0.000000000000000E+00  -0.264948013690699E+00
  -0.557095470809026E+00   0.285279951552526E+00  -0.445755967054105E-07
  -0.557095442174371E+00   0.285279951552526E+00  -0.264948013690699E+00
  -0.557095470809026E+00   0.570559903105052E+00  -0.445755967054105E-07
  -0.557095442174371E+00   0.570559903105052E+00  -0.264948013690699E+00
  -0.557095470809026E+00  -0.855839854657579E+00  -0.445755967054105E-07
  -0.557095442174371E+00  -0.855839854657579E+00  -0.264948013690699E+00

more details:
conv_thr=1.D-12
ecutwfc=60
degauss=0.001
smearing= 'mp'
Total force=0.000033

Eg is about 1.2 eV

The ph.in input:

&inputph
  recover=.false. ,
  tr2_ph=1.0d-12,
  ldisp=.true. ,
  nq(1)=4, nq(2)=6, nq(3)=2,
  amass(1)=***,
  amass(2)=***,
  amass(3)=***,
  outdir='../tmp',
  prefix='***-pnma',
  fildyn='***.dyn',

I have problem with convergence. The job will be stopped after 100
iterations in dyn9.


Thanks for your help,
Rohollah
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