[QE-users] Error in ph.x calculation

[Paolo Giannozzi]

There is nothing visibly wrong in your input file (it works for me), but
please consider that invisible or barely visible special characters, e.g.
<CR><LF> characters, tabulators, non-standard windows ' and " characters,
may produce errors on read

Paolo


On Thu, Jun 17, 2021 at 7:42 PM Satyasiban Dash ph19d005 <
ph19d005 at smail.iitm.ac.in> wrote:

> 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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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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