[Pw_forum] 3rd order Interatomic force constant

[Sohail Ahmad]

Dear QE users,
 I wish to calculate interatomic force constant 3rd order, 
which is required as input to use ShengBTE to calculate thermal conductivity.
Please anyone help me in getting IFC 3rd order. I am using QE. 5.2.1

My input file used to calculate Phonon is attached
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&control
  calculation = 'scf',
  restart_mode = 'from_scratch',
  prefix = 'PtS2m',
  pseudo_dir = '/home/sohail/pseudo',
  outdir = './OUT',
 /
&system
  ibrav = 4, a = 3.52, b = 3.52, c = 15.0, cosAB = -0.5, cosAC = 0.0, cosBC = 0.0,
  nat = 3, ntyp = 2,
  ecutwfc = 75,
  ecutrho = 300,
  nbnd = 35,
  nspin = 2,
  occupations = 'smearing', smearing = 'gaussian', degauss = 0.001,
  starting_magnetization(1) = 0.1d0,
 /
 &electrons
  mixing_beta = 0.3,
  conv_thr = 1.0d-9,
 /
ATOMIC_SPECIES
Pt  195.08  Pt.pw-mt_fhi.UPF
S   32.06  S.pw-mt_fhi.UPF 
ATOMIC_POSITIONS  angstrom
Pt  0.00000000  0.00000000  0.00000000
S   1.80374872  1.02665089  1.24494264
S  -1.80374872 -1.02665089 -1.24494264
K_POINTS AUTOMATIC
16 16 1 0 0 0
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 &inputph
 prefix = 'PtS2m',
 tr2_ph = 1.0d-16,
 ldisp = .true.,
 nq1 = 2, nq2 = 2, nq3 = 1,
 amass(1) = 195.08,
 amass(2) = 32.06,
 outdir = './OUT',
 fildyn = 'PtS2m.dyn',
/
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&input
fildyn = 'PtS2m.dyn',
zasr = 'simple',
flfrc = 'PtS2m.fc',
/


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Sohail Ahmad
Department of Physics
Faculty of Science, P. O. Box - 9004
King Khalid University
Abha, Saudi Arabia 

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