[Pw_forum] Phonon calculations

[Perpetua Wanjiru]

Hello all
Am running the phonon calculation for Ti3O4N. I have successfully run the
scf calculation using the file below. However, i did not manage to obtain
force constants on each discrete q-point from 17 q points. Does anyone has
a similar issue or has an idea on how to solve it?
My inputs:
&control
     calculation='scf',
     prefix='Ti3O4N',
     pseudo_dir = './'
     outdir='./tmp/'
/
&system
    ibrav= 9,
    celldm(1)= 7.2871,
    celldm(2)= 2.4839,
    celldm(3)= 2.6290,
    nat=  16,
    ntyp= 3,
    ecutwfc = 40.0,
    ecutrho = 320.0,
    occupations = 'smearing'
    smearing = 'mv'
    degauss = 0.005
    nbnd = 97,
/
&ELECTRONS
     diagonalization = 'david',
     mixing_beta = 0.3,
     conv_thr = 1.0d-10
/
&IONS
     ion_dynamics='bfgs',
/
&CELL
     press=0.d0,
     wmass=0.005,
     cell_dynamics='bfgs',
 /
ATOMIC_SPECIES
 Ti  47.90    Ti.pbe-sp-van_ak.UPF
 O   15.9994   O.pbe-van_ak.UPF
 N   14.007    N.pbe-van_ak.UPF

ATOMIC_POSITIONS {alat}
Ti       0.000000000   1.596317050   1.505773265
Ti       0.000000000  -1.596317050   2.820290719
Ti       0.000000000   1.596317050  -0.191255810
Ti       0.000000000  -1.596317050  -1.505773265
Ti       0.000000000   1.736319689   0.657258727
Ti       0.000000000  -1.736319689   1.971776182
O        0.000000000   0.454425827   1.477033616
O        0.000000000  -0.454425827   2.791551070
O        0.000000000   0.454425827  -0.162516161
O        0.000000000  -0.454425827  -1.477033616
O        0.000000000   1.360457568   0.998830060
O        0.000000000  -1.360457568   2.313347515
O        0.000000000   1.360457568   0.315687394
O        0.000000000  -1.360457568  -0.998830060
N        0.000000000   1.815338206   1.971776182
N        0.000000000  -1.815338206   0.657258727
K_POINTS {automatic}
5 2 2 1 1 1


Phonon of Ti3O4N
&inputph
  ldisp=.true.,
  nq1=4, nq2=4, nq3=3
  amass(1)=47.90,
  amass(2)=15.9994,
  amass(3)=14.007
  prefix='Ti3O4N',
  outdir='./tmp/'
  fildyn='Ti3O4N.dyn',
  tr2_ph=1.0d-14,
  epsil=.false.
  recover=.true.
 /

Best regards,
Perpetua Muchiri
Computational Material Science Group,
University of Eldoret,
Eldoret, Kenya
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