[QE-users] phonon convergence proble

[Sohail Ahmad]

Dear QE experts,
I am trying to calculate the phonon dispersion of NiCrSi,
the phonon converges at 3 q points but not at 4tn points even after 100 iterations
What could be the possible reason.
phonon.output is also attached
Please have a look at the input and suggest the solution.
Your cooperation is highly appreciated
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#phonon of NiCrSi structure
&inputph
 prefix = 'NiCrSi',
 tr2_ph = 1.0d-14,
 ldisp = .true.,
 nq1 = 3, nq2 = 3, nq3 = 3,
 amass(1) = 51.99,
 amass(2) = 28.08,
 amass(3) = 58.69,
 outdir = './OUT',
 fildyn = 'NiCrSi.dyn',
/

&control
  calculation = 'scf',
  restart_mode = 'from_scratch',
  prefix = 'NiCrSi',
  pseudo_dir = '/home/sohail/pseudo',
  outdir = './OUT',
/
&system
 ibrav = 2, a = 5.4559000675, b = 5.4559000675, c = 5.4559000675,
 cosAB = 0.0, cosBC = 0.0, cosAC = 0.0,
  nat = 3, ntyp = 3,
  ecutwfc = 75,
  ecutrho = 300,
  nbnd = 25,
  occupations = 'smearing', smearing = 'gaussian', degauss = 0.001,
/
&electrons
  mixing_beta = 0.3,
  conv_thr = 1.0d-9,
/
ATOMIC_SPECIES
Cr  51.99  Cr.pbe-sp-van.UPF
Si  28.08  Si.pbe-n-van.UPF
Ni  58.69  Ni.pbe-nd-rrkjus.UPF
ATOMIC_POSITIONS  {alat}
Cr  0.00000000  0.00000000  0.00000000
Si  0.50000000  0.50000000  0.50000000
Ni  0.25000000  0.25000000  0.25000000
K_POINTS AUTOMATIC
16 16 16 0 0 0




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Sohail Ahmad

Department of Physics

King Khalid University

Abha, Saudi Arabia


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