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.gianno...@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 < > ph19d...@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@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 > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: < > http://lists.quantum-espresso.org/pipermail/users/attachments/20210617/c36a5922/attachment-0001.html > > > > ------------------------------ > >
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