[QE-users] Error in ph.x calculation

Satyasiban Dash ph19d005 ph19d005 at smail.iitm.ac.in
Thu Jun 17 19:42:03 CEST 2021


Dear members,
I have been trying to calculate phonon spectra using qe-6.7 .Although I am
able to calculate scf , I am facing a namelist error in case of ph.x .
Please point out what's going wrong
scf file

&CONTROL
  calculation = 'scf'
  etot_conv_thr =   4.0000000000d-05
  forc_conv_thr =   1.0000000000d-04
  outdir = './'
  prefix = 'zn'
  pseudo_dir = './'
  tprnfor = .true.
  tstress = .true.
  verbosity = 'low'
/
&SYSTEM
  degauss =   7.3498618000d-03
  ecutrho =   400
  ecutwfc =   50
  ibrav = 0
  nat = 4
  nosym = .false.
  ntyp = 2
  occupations = 'smearing'
  smearing = 'cold'

/
&ELECTRONS
  conv_thr =   8.0000000000d-10
  electron_maxstep = 80
  mixing_beta =   4.0000000000d-01
/
ATOMIC_SPECIES
O      15.9994 O.pbe-n-kjpaw_psl.0.1.UPF
Zn     65.38   Zn_pbe_v1.uspp.F.UPF
ATOMIC_POSITIONS crystal
Zn           0.3333333333       0.6666666667       0.0005480000
Zn           0.6666666667       0.3333333333       0.5005480000
O            0.3333333333       0.6666666667       0.3797620000
O            0.6666666667       0.3333333333       0.8797620000
K_POINTS automatic
8 8 6 0 0 0
CELL_PARAMETERS angstrom
      3.2891020487       0.0000000000       0.0000000000
     -1.6445510243       2.8484459298       0.0000000000
      0.0000000000    0.0000000000       5.3068210000
ph file

&inputph

 prefix= 'zn'
 outdir = './'
 amass(1)= 65.38
 amass(2)= 15.9994
 fildyn= 'zn.dyn'
 ldisp= .true.
 tr2_ph= 1.0d-14
 fildvscf ='zndv'
 electron_phonon ='simple'
 nq1= 4
 nq2= 4
 nq3= 2

/

output

Error in routine  read_namelists (1):

bad line in namelist &inputph: "/" (error could be in the previous line)


Thank You.

Satyasiban Dash
Research Scholar
Dept. of Physics
IIT Madras
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