[QE-users] Error in ph.x calculation

[Marcelo Albuquerque]

Dear Satyasiban Dash,

If you're a Unix user, you can run dos2unix <file> via terminal (command
line shell). There's also other ways to do that. See the link below:

https://support.microfocus.com/kb/doc.php?id=7014821

Hope it helps.

Best wishes,
Marcelo Albuquerque
Ph.D. Candidate
Institute of Physics
Fluminense Federal University
Niterói/RJ -- Brazil


On Fri, Jun 18, 2021, 7:01 AM Paolo Giannozzi wrote:

>
> Message: 4
> Date: Thu, 17 Jun 2021 20:59:29 +0200
> From: Paolo Giannozzi <p.giannozzi at gmail.com>
>
>
> 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
> >
> >
> > _______________________________________________
> > Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> > users mailing list users at lists.quantum-espresso.org
> > https://lists.quantum-espresso.org/mailman/listinfo/users
>
>
>
> --
> 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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