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 < [email protected]> 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 [email protected] > 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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